=>> Building science/nwchem build started at Thu Mar 12 00:27:20 EDT 2026 port directory: /usr/ports/science/nwchem package name: nwchem-7.3.1_1 building for: FreeBSD pkg.DaveG.ca 14.4-RELEASE FreeBSD 14.4-RELEASE 1404000 amd64 maintained by: yuri@FreeBSD.org Makefile datestamp: -rw-r--r-- 1 root wheel 4456 Feb 17 19:06 /usr/ports/science/nwchem/Makefile Ports top last git commit: 26b198eb3ee3 Ports top unclean checkout: no Port dir last git commit: ef12990cc39d Port dir unclean checkout: no Poudriere version: poudriere-git-3.4.2 Host OSVERSION: 1500068 Jail OSVERSION: 1404000 Job Id: 15 ---Begin Environment--- SHELL=/bin/sh OSVERSION=1404000 UNAME_v=FreeBSD 14.4-RELEASE 1404000 UNAME_r=14.4-RELEASE BLOCKSIZE=K MAIL=/var/mail/root MM_CHARSET=UTF-8 LANG=C.UTF-8 STATUS=1 HOME=/root PATH=/sbin:/bin:/usr/sbin:/usr/bin:/usr/local/sbin:/usr/local/bin:/root/bin MAKE_OBJDIR_CHECK_WRITABLE=0 LOCALBASE=/usr/local USER=root POUDRIERE_NAME=poudriere-git LIBEXECPREFIX=/usr/local/libexec/poudriere POUDRIERE_VERSION=3.4.2 MASTERMNT=/usr/local/poudriere/data/.m/freebsd_14_4_x64-HEAD-ALL/ref LC_COLLATE=C POUDRIERE_BUILD_TYPE=bulk PACKAGE_BUILDING=yes SAVED_TERM=tmux-256color OUTPUT_REDIRECTED_STDERR=4 OUTPUT_REDIRECTED=1 PWD=/usr/local/poudriere/data/.m/freebsd_14_4_x64-HEAD-ALL/15/.p OUTPUT_REDIRECTED_STDOUT=3 P_PORTS_FEATURES=FLAVORS SUBPACKAGES SELECTED_OPTIONS MASTERNAME=freebsd_14_4_x64-HEAD-ALL SCRIPTPREFIX=/usr/local/share/poudriere SCRIPTNAME=bulk.sh OLDPWD=/usr/local/poudriere/data/.m/freebsd_14_4_x64-HEAD-ALL/ref/.p/pool POUDRIERE_PKGNAME=poudriere-git-3.4.2 SCRIPTPATH=/usr/local/share/poudriere/bulk.sh POUDRIEREPATH=/usr/local/bin/poudriere ---End Environment--- ---Begin Poudriere Port Flags/Env--- PORT_FLAGS= PKGENV= FLAVOR= MAKE_ARGS= ---End Poudriere Port Flags/Env--- ---Begin OPTIONS List--- ===> The following configuration options are available for nwchem-7.3.1_1: LIBXC=on: Use libxc PYTHON=on: Enable Python syntax in input files ====> BLAS_SIZE value to use during build (should be same as in devel/ga): you can only select none or one of them BLAS_SIZE_4=on: BLAS_SIZE=4 BLAS_SIZE_8=off: BLAS_SIZE=8 ====> MPI (Message Passing Interface) support: you can only select none or one of them NOMPI=off: MPI isn't used MPICH=on: Parallel processing support via MPICH OPENMPI=off: Parallel processing support via Open MPI ===> Use 'make config' to modify these settings ---End OPTIONS List--- --MAINTAINER-- yuri@FreeBSD.org --End MAINTAINER-- --CONFIGURE_ARGS-- --End CONFIGURE_ARGS-- --CONFIGURE_ENV-- F77="gfortran14" F90="gfortran14" FC="gfortran14" FFLAGS="-O -Wl,-rpath=/usr/local/lib/gcc14" F90FLAGS="-O -Wl,-rpath=/usr/local/lib/gcc14" FCFLAGS="-Wl,-rpath=/usr/local/lib/gcc14" MAKE=/usr/local/bin/gmake ac_cv_path_PERL=/usr/local/bin/perl ac_cv_path_PERL_PATH=/usr/local/bin/perl PERL_USE_UNSAFE_INC=1 PKG_CONFIG=pkgconf PYTHON="/usr/local/bin/python3.11" XDG_DATA_HOME=/wrkdirs/usr/ports/science/nwchem/work XDG_CONFIG_HOME=/wrkdirs/usr/ports/science/nwchem/work XDG_CACHE_HOME=/wrkdirs/usr/ports/science/nwchem/work/.cache HOME=/wrkdirs/usr/ports/science/nwchem/work TMPDIR="/tmp" PATH=/wrkdirs/usr/ports/science/nwchem/work/.bin:/sbin:/bin:/usr/sbin:/usr/bin:/usr/local/sbin:/usr/local/bin:/root/bin PKG_CONFIG_LIBDIR=/wrkdirs/usr/ports/science/nwchem/work/.pkgconfig:/usr/local/libdata/pkgconfig:/usr/local/share/pkgconfig:/usr/libdata/pkgconfig SHELL=/bin/sh CONFIG_SHELL=/bin/sh --End CONFIGURE_ENV-- --MAKE_ENV-- SCALAPACK_LIB=/usr/local/lib/libscalapack.so SCALAPACK_SIZE=8 USE_LIBXC=Y USE_MPI=Y PYTHONVERSION=3.11 NWCHEM_MODULES="all python" F77="gfortran14" F90="gfortran14" FC="gfortran14" FFLAGS="-O -Wl,-rpath=/usr/local/lib/gcc14" F90FLAGS="-O -Wl,-rpath=/usr/local/lib/gcc14" FCFLAGS="-Wl,-rpath=/usr/local/lib/gcc14" PERL_USE_UNSAFE_INC=1 XDG_DATA_HOME=/wrkdirs/usr/ports/science/nwchem/work XDG_CONFIG_HOME=/wrkdirs/usr/ports/science/nwchem/work XDG_CACHE_HOME=/wrkdirs/usr/ports/science/nwchem/work/.cache HOME=/wrkdirs/usr/ports/science/nwchem/work TMPDIR="/tmp" PATH=/wrkdirs/usr/ports/science/nwchem/work/.bin:/sbin:/bin:/usr/sbin:/usr/bin:/usr/local/sbin:/usr/local/bin:/root/bin PKG_CONFIG_LIBDIR=/wrkdirs/usr/ports/science/nwchem/work/.pkgconfig:/usr/local/libdata/pkgconfig:/usr/local/share/pkgconfig:/usr/libdata/pkgconfig MK_DEBUG_FILES=no MK_KERNEL_SYMBOLS=no SHELL=/bin/sh NO_LINT=YES ADDR2LINE="/usr/local/bin/addr2line" AR="/usr/local/bin/ar" AS="/usr/local/bin/as" CPPFILT="/usr/local/bin/c++filt" GPROF="/usr/local/bin/gprof" LD="/usr/local/bin/ld" NM="/usr/local/bin/nm" OBJCOPY="/usr/local/bin/objcopy" OBJDUMP="/usr/local/bin/objdump" RANLIB="/usr/local/bin/ranlib" READELF="/usr/local/bin/readelf" SIZE="/usr/local/bin/size" STRINGS="/usr/local/bin/strings" PREFIX=/usr/local LOCALBASE=/usr/local CC="cc" CFLAGS="-O2 -pipe -fstack-protector-strong -fno-strict-aliasing " CPP="cpp" CPPFLAGS="" LDFLAGS=" -Wl,-rpath=/usr/local/lib/gcc14 -L/usr/local/lib/gcc14 " LIBS="" CXX="c++" CXXFLAGS="-O2 -pipe -fstack-protector-strong -fno-strict-aliasing " BSD_INSTALL_PROGRAM="install -s -m 555" BSD_INSTALL_LIB="install -s -m 0644" BSD_INSTALL_SCRIPT="install -m 555" BSD_INSTALL_DATA="install -m 0644" BSD_INSTALL_MAN="install -m 444" --End MAKE_ENV-- --PLIST_SUB-- PYTHON_INCLUDEDIR=include/python3.11 PYTHON_LIBDIR=lib/python3.11 PYTHON_PLATFORM=freebsd14 PYTHON_SITELIBDIR=lib/python3.11/site-packages PYTHON_SUFFIX=311 PYTHON_BASESUFFIX=311 PYTHON_TAG=.cpython-311 PYTHON_SOABI=.cpython-311 PYTHON_VER=3.11 PYTHON_BASEVER=3.11 PYTHON_VERSION=python3.11 PYTHON2="@comment " PYTHON3="" OSREL=14.4 PREFIX=%D LOCALBASE=/usr/local RESETPREFIX=/usr/local LIB32DIR=lib PERL_VERSION=5.42.0 PERL_VER=5.42 PERL5_MAN1=lib/perl5/site_perl/man/man1 PERL5_MAN3=lib/perl5/site_perl/man/man3 SITE_PERL=lib/perl5/site_perl SITE_ARCH=lib/perl5/site_perl/mach/5.42 DOCSDIR="share/doc/nwchem" EXAMPLESDIR="share/examples/nwchem" DATADIR="share/nwchem" WWWDIR="www/nwchem" ETCDIR="etc/nwchem" --End PLIST_SUB-- --SUB_LIST-- PYTHON_INCLUDEDIR=/usr/local/include/python3.11 PYTHON_LIBDIR=/usr/local/lib/python3.11 PYTHON_PLATFORM=freebsd14 PYTHON_SITELIBDIR=/usr/local/lib/python3.11/site-packages PYTHON_SUFFIX=311 PYTHON_BASESUFFIX=311 PYTHON_TAG=.cpython-311 PYTHON_SOABI=.cpython-311 PYTHON_VER=3.11 PYTHON_BASEVER=3.11 PYTHON_VERSION=python3.11 PYTHON2="@comment " PYTHON3="" PREFIX=/usr/local LOCALBASE=/usr/local DATADIR=/usr/local/share/nwchem DOCSDIR=/usr/local/share/doc/nwchem EXAMPLESDIR=/usr/local/share/examples/nwchem WWWDIR=/usr/local/www/nwchem ETCDIR=/usr/local/etc/nwchem --End SUB_LIST-- ---Begin make.conf--- DEFAULT_VERSIONS+=pgsql=15 DEFAULT_VERSIONS+=php=82 DISABLE_LICENSES=yes SELECTED_OPTIONS+=OPENBLAS ARCHDEF=AMD64K10h64SSE3 USE_PACKAGE_DEPENDS=yes BATCH=yes WRKDIRPREFIX=/wrkdirs PORTSDIR=/usr/ports PACKAGES=/packages DISTDIR=/distfiles FORCE_PACKAGE=yes PACKAGE_BUILDING=yes PACKAGE_BUILDING_FLAVORS=yes #### #### DEFAULT_VERSIONS+=pgsql=15 DEFAULT_VERSIONS+=php=82 DISABLE_LICENSES=yes SELECTED_OPTIONS+=OPENBLAS ARCHDEF=AMD64K10h64SSE3 WITH_CCACHE_BUILD=yes CCACHE_DIR=/root/.ccache #### Misc Poudriere #### .include "/etc/make.conf.ports_env" GID=0 UID=0 ---End make.conf--- --Resource limits-- cpu time (seconds, -t) unlimited file size (512-blocks, -f) unlimited data seg size (kbytes, -d) 33554432 stack size (kbytes, -s) 524288 core file size (512-blocks, -c) unlimited max memory size (kbytes, -m) unlimited locked memory (kbytes, -l) unlimited max user processes (-u) 89999 open files (-n) 8192 virtual mem size (kbytes, -v) unlimited swap limit (kbytes, -w) unlimited socket buffer size (bytes, -b) unlimited pseudo-terminals (-p) unlimited kqueues (-k) unlimited umtx shared locks (-o) unlimited pipebuf (-y) unlimited --End resource limits-- =================================================== ===== env: NO_DEPENDS=yes USER=root UID=0 GID=0 =========================================================================== =================================================== ===== env: USE_PACKAGE_DEPENDS_ONLY=1 USER=root UID=0 GID=0 ===> nwchem-7.3.1_1 depends on file: /usr/local/sbin/pkg - not found ===> Installing existing package /packages/All/pkg-2.6.2.pkg [pkg.DaveG.ca] Installing pkg-2.6.2... [pkg.DaveG.ca] Extracting pkg-2.6.2: .......... done ===> nwchem-7.3.1_1 depends on file: /usr/local/sbin/pkg - found ===> Returning to build of nwchem-7.3.1_1 =========================================================================== =================================================== ===== env: USE_PACKAGE_DEPENDS_ONLY=1 USER=root UID=0 GID=0 =========================================================================== =================================================== ===== env: NO_DEPENDS=yes USER=root UID=0 GID=0 ===> Fetching all distfiles required by nwchem-7.3.1_1 for building =========================================================================== =================================================== ===== env: NO_DEPENDS=yes USER=root UID=0 GID=0 ===> Fetching all distfiles required by nwchem-7.3.1_1 for building => SHA256 Checksum OK for nwchem-7.3.1/nwchem-7.3.1-release.revision-23c3b41b-src.2025-11-06.tar.gz. => SHA256 Checksum OK for nwchem-7.3.1/dftd3.tgz. => SHA256 Checksum OK for nwchem-7.3.1/libxc-7.0.0.tar.gz. =========================================================================== =================================================== ===== env: USE_PACKAGE_DEPENDS_ONLY=1 USER=root UID=0 GID=0 =========================================================================== =================================================== ===== env: NO_DEPENDS=yes USER=root UID=0 GID=0 ===> Fetching all distfiles required by nwchem-7.3.1_1 for building ===> Extracting for nwchem-7.3.1_1 => SHA256 Checksum OK for nwchem-7.3.1/nwchem-7.3.1-release.revision-23c3b41b-src.2025-11-06.tar.gz. => SHA256 Checksum OK for nwchem-7.3.1/dftd3.tgz. => SHA256 Checksum OK for nwchem-7.3.1/libxc-7.0.0.tar.gz. =========================================================================== =================================================== ===== env: USE_PACKAGE_DEPENDS_ONLY=1 USER=root UID=0 GID=0 =========================================================================== =================================================== ===== env: NO_DEPENDS=yes USER=root UID=0 GID=0 ===> Patching for nwchem-7.3.1_1 =========================================================================== =================================================== ===== env: USE_PACKAGE_DEPENDS_ONLY=1 USER=root UID=0 GID=0 ===> nwchem-7.3.1_1 depends on executable: bash - not found ===> Installing existing package /packages/All/bash-5.3.9.pkg [pkg.DaveG.ca] Installing bash-5.3.9... [pkg.DaveG.ca] `-- Installing gettext-runtime-0.26... [pkg.DaveG.ca] | `-- Installing indexinfo-0.3.1_1... [pkg.DaveG.ca] | `-- Extracting indexinfo-0.3.1_1: . done [pkg.DaveG.ca] `-- Extracting gettext-runtime-0.26: .......... done [pkg.DaveG.ca] Extracting bash-5.3.9: .......... done ===== Message from bash-5.3.9: -- bash requires fdescfs(5) mounted on /dev/fd If you have not done it yet, please do the following: mount -t fdescfs fdescfs /dev/fd To make it permanent, you need the following lines in /etc/fstab: fdescfs /dev/fd fdescfs rw,late 0 0 ===> nwchem-7.3.1_1 depends on executable: bash - found ===> Returning to build of nwchem-7.3.1_1 ===> nwchem-7.3.1_1 depends on file: /usr/local/bin/cmake - not found ===> Installing existing package /packages/All/cmake-core-3.31.10_1.pkg [pkg.DaveG.ca] Installing cmake-core-3.31.10_1... [pkg.DaveG.ca] `-- Installing expat-2.7.4... [pkg.DaveG.ca] `-- Extracting expat-2.7.4: .......... done [pkg.DaveG.ca] `-- Installing jsoncpp-1.9.6_1... [pkg.DaveG.ca] `-- Extracting jsoncpp-1.9.6_1: .......... done [pkg.DaveG.ca] `-- Installing libidn2-2.3.8... [pkg.DaveG.ca] | `-- Installing libunistring-1.4.2... [pkg.DaveG.ca] | `-- Extracting libunistring-1.4.2: .......... done [pkg.DaveG.ca] `-- Extracting libidn2-2.3.8: .......... done [pkg.DaveG.ca] `-- Installing libuv-1.52.0... [pkg.DaveG.ca] `-- Extracting libuv-1.52.0: .......... done [pkg.DaveG.ca] `-- Installing rhash-1.4.6... [pkg.DaveG.ca] `-- Extracting rhash-1.4.6: .......... done [pkg.DaveG.ca] Extracting cmake-core-3.31.10_1: .......... done ===> nwchem-7.3.1_1 depends on file: /usr/local/bin/cmake - found ===> Returning to build of nwchem-7.3.1_1 ===> nwchem-7.3.1_1 depends on executable: gfortran14 - not found ===> Installing existing package /packages/All/gcc14-14.2.0_4.pkg [pkg.DaveG.ca] Installing gcc14-14.2.0_4... [pkg.DaveG.ca] `-- Installing binutils-2.44,1... [pkg.DaveG.ca] | `-- Installing zstd-1.5.7_1... [pkg.DaveG.ca] | `-- Extracting zstd-1.5.7_1: .......... done [pkg.DaveG.ca] `-- Extracting binutils-2.44,1: .......... done [pkg.DaveG.ca] `-- Installing gmp-6.3.0... [pkg.DaveG.ca] `-- Extracting gmp-6.3.0: .......... done [pkg.DaveG.ca] `-- Installing mpc-1.3.1_1... [pkg.DaveG.ca] | `-- Installing mpfr-4.2.2,1... [pkg.DaveG.ca] | `-- Extracting mpfr-4.2.2,1: .......... done [pkg.DaveG.ca] `-- Extracting mpc-1.3.1_1: ...... done [pkg.DaveG.ca] Extracting gcc14-14.2.0_4: .......... done ===== Message from gcc14-14.2.0_4: -- To ensure binaries built with this toolchain find appropriate versions of the necessary run-time libraries, you may want to link using -Wl,-rpath=/usr/local/lib/gcc14 For ports leveraging USE_GCC, USES=compiler, or USES=fortran this happens transparently. ===> nwchem-7.3.1_1 depends on executable: gfortran14 - found ===> Returning to build of nwchem-7.3.1_1 ===> nwchem-7.3.1_1 depends on package: gettext-runtime>=0.26 - found ===> nwchem-7.3.1_1 depends on package: gmake>=4.4.1 - not found ===> Installing existing package /packages/All/gmake-4.4.1.pkg [pkg.DaveG.ca] Installing gmake-4.4.1... [pkg.DaveG.ca] Extracting gmake-4.4.1: .......... done ===> nwchem-7.3.1_1 depends on package: gmake>=4.4.1 - found ===> Returning to build of nwchem-7.3.1_1 ===> nwchem-7.3.1_1 depends on package: pkgconf>=1.3.0_1 - not found ===> Installing existing package /packages/All/pkgconf-2.4.3,1.pkg [pkg.DaveG.ca] Installing pkgconf-2.4.3,1... [pkg.DaveG.ca] Extracting pkgconf-2.4.3,1: .......... done ===> nwchem-7.3.1_1 depends on package: pkgconf>=1.3.0_1 - found ===> Returning to build of nwchem-7.3.1_1 ===> nwchem-7.3.1_1 depends on file: /usr/local/bin/python3.11 - not found ===> Installing existing package /packages/All/python311-3.11.15.pkg [pkg.DaveG.ca] Installing python311-3.11.15... [pkg.DaveG.ca] `-- Installing libffi-3.5.1... [pkg.DaveG.ca] `-- Extracting libffi-3.5.1: .......... done [pkg.DaveG.ca] `-- Installing mpdecimal-4.0.1... [pkg.DaveG.ca] `-- Extracting mpdecimal-4.0.1: .......... done [pkg.DaveG.ca] `-- Installing readline-8.3.3... [pkg.DaveG.ca] `-- Extracting readline-8.3.3: .......... done [pkg.DaveG.ca] Extracting python311-3.11.15: .......... done ===== Message from python311-3.11.15: -- Note that some standard Python modules are provided as separate ports as they require additional dependencies. They are available as: py311-gdbm databases/py-gdbm@py311 py311-sqlite3 databases/py-sqlite3@py311 py311-tkinter x11-toolkits/py-tkinter@py311 ===> nwchem-7.3.1_1 depends on file: /usr/local/bin/python3.11 - found ===> Returning to build of nwchem-7.3.1_1 ===> nwchem-7.3.1_1 depends on file: /usr/local/bin/as - found ===> nwchem-7.3.1_1 depends on package: perl5>=5.42.r<5.43 - not found ===> Installing existing package /packages/All/perl5-5.42.0_1.pkg [pkg.DaveG.ca] Installing perl5-5.42.0_1... [pkg.DaveG.ca] Extracting perl5-5.42.0_1: .......... done ===> nwchem-7.3.1_1 depends on package: perl5>=5.42.r<5.43 - found ===> Returning to build of nwchem-7.3.1_1 ===> nwchem-7.3.1_1 depends on file: /usr/local/bin/ccache - not found ===> Installing existing package /packages/All/ccache-3.7.12_8.pkg [pkg.DaveG.ca] Installing ccache-3.7.12_8... [pkg.DaveG.ca] Extracting ccache-3.7.12_8: ......... done Create compiler links... create symlink for cc create symlink for cc (world) create symlink for c++ create symlink for c++ (world) create symlink for CC create symlink for CC (world) create symlink for gcc14 create symlink for gcc14 (world) create symlink for g++14 create symlink for g++14 (world) create symlink for cpp14 create symlink for cpp14 (world) create symlink for clang create symlink for clang (world) create symlink for clang++ create symlink for clang++ (world) ===== Message from ccache-3.7.12_8: -- NOTE: Please read /usr/local/share/doc/ccache/ccache-howto-freebsd.txt for information on using ccache with FreeBSD ports and src. ===> nwchem-7.3.1_1 depends on file: /usr/local/bin/ccache - found ===> Returning to build of nwchem-7.3.1_1 =========================================================================== =================================================== ===== env: USE_PACKAGE_DEPENDS_ONLY=1 USER=root UID=0 GID=0 ===> nwchem-7.3.1_1 depends on shared library: libblas.so - not found ===> Installing existing package /packages/All/blas-3.12.1.pkg [pkg.DaveG.ca] Installing blas-3.12.1... [pkg.DaveG.ca] Extracting blas-3.12.1: ..... done ===> nwchem-7.3.1_1 depends on shared library: libblas.so - found (/usr/local/lib/libblas.so) ===> Returning to build of nwchem-7.3.1_1 ===> nwchem-7.3.1_1 depends on shared library: libga.so - not found ===> Installing existing package /packages/All/ga-5.9.2_1.pkg [pkg.DaveG.ca] Installing ga-5.9.2_1... [pkg.DaveG.ca] `-- Installing lapack-3.12.1... [pkg.DaveG.ca] `-- Extracting lapack-3.12.1: .......... done [pkg.DaveG.ca] `-- Installing mpich-5.0.0... [pkg.DaveG.ca] | `-- Installing hwloc2-2.12.1_1... [pkg.DaveG.ca] | | `-- Installing level-zero-1.26.3_1... [pkg.DaveG.ca] | | `-- Installing libfmt-12.1.0... [pkg.DaveG.ca] | | `-- Extracting libfmt-12.1.0: .......... done [pkg.DaveG.ca] | | `-- Installing spdlog-1.17.0... [pkg.DaveG.ca] | | `-- Extracting spdlog-1.17.0: .......... done [pkg.DaveG.ca] | | `-- Extracting level-zero-1.26.3_1: .......... done [pkg.DaveG.ca] | | `-- Installing libpciaccess-0.18.1_1... [pkg.DaveG.ca] | | `-- Installing hwdata-0.405,1... [pkg.DaveG.ca] | | `-- Extracting hwdata-0.405,1: ...... done [pkg.DaveG.ca] | | `-- Extracting libpciaccess-0.18.1_1: ..... done [pkg.DaveG.ca] | | `-- Installing libxml2-2.15.2... [pkg.DaveG.ca] | | `-- Extracting libxml2-2.15.2: .......... done [pkg.DaveG.ca] | `-- Extracting hwloc2-2.12.1_1: .......... done [pkg.DaveG.ca] | `-- Installing json-c-0.18... [pkg.DaveG.ca] | `-- Extracting json-c-0.18: .......... done [pkg.DaveG.ca] | `-- Installing libepoll-shim-0.0.20240608... [pkg.DaveG.ca] | `-- Extracting libepoll-shim-0.0.20240608: .......... done [pkg.DaveG.ca] | `-- Installing libfabric-1.15.1_4... [pkg.DaveG.ca] | `-- Extracting libfabric-1.15.1_4: .......... done [pkg.DaveG.ca] `-- Extracting mpich-5.0.0: .......... done [pkg.DaveG.ca] `-- Installing scalapack-2.2.2_2... [pkg.DaveG.ca] | `-- Installing openblas-0.3.30,2... [pkg.DaveG.ca] | `-- Extracting openblas-0.3.30,2: .......... done [pkg.DaveG.ca] `-- Extracting scalapack-2.2.2_2: .......... done [pkg.DaveG.ca] Extracting ga-5.9.2_1: .......... done ===== Message from scalapack-2.2.2_2: -- Please test your scalapack installation Example programs are located at /usr/local/share/examples/SCALAPACK Test programs are located at /usr/local/share/SCALAPACK/TESTING Example: % cd /usr/local/share/SCALAPACK/TESTING % /usr/local/bin/mpirun -np 4 ./xcbrd % /usr/local/bin/mpirun -np 4 ./xcdblu etc., etc. ... to perform all the tests, % cd /usr/local/share/SCALAPACK/TESTING % csh % foreach i (x*) ? /usr/local/bin/mpirun -np 4 ./$i >& ~/$i.log ? end % /usr/local/bin/mpdallexit If you're using OpenMPI, use this instead: % cd /usr/local/share/SCALAPACK/TESTING % LD_LIBRARY_PATH=/usr/local/mpi/openmpi/lib/ export LD_LIBRARY_PATH % PATH=$PATH:/usr/local/mpi/openmpi/bin/ export PATH % mpirun -np 4 ./xcbrd % mpirun -np 4 ./xcdblu etc., etc. ... You can change -np 4 to any number to meet your environment. See files at /usr/local/share/doc/scalapack for detail. ===> nwchem-7.3.1_1 depends on shared library: libga.so - found (/usr/local/lib/libga.so) ===> Returning to build of nwchem-7.3.1_1 ===> nwchem-7.3.1_1 depends on shared library: libhwloc.so - found (/usr/local/lib/libhwloc.so) ===> nwchem-7.3.1_1 depends on shared library: libscalapack.so - found (/usr/local/lib/libscalapack.so) ===> nwchem-7.3.1_1 depends on shared library: libmpich.so - found (/usr/local/lib/libmpich.so) ===> nwchem-7.3.1_1 depends on shared library: libintl.so - found (/usr/local/lib/libintl.so) =========================================================================== =================================================== ===== env: NO_DEPENDS=yes USER=root UID=0 GID=0 ===> Configuring for nwchem-7.3.1_1 =========================================================================== =================================================== ===== env: NO_DEPENDS=yes USER=root UID=0 GID=0 ===> Building for nwchem-7.3.1_1 gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src' /usr/local/bin/gmake -C config -f make_nwchem_config NWCHEM_MODULES="all python" echo \# This configuration generated automatically on \ `hostname` at `date` > nwchem_config.h echo "# Request modules from user: all python" >> nwchem_config.h echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo "CONFIG_LIBS = " >> nwchem_config.h echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG echo "# Request modules from user: all python" >> NWCHEM_CONFIG echo The following subdirectories are built: >> NWCHEM_CONFIG echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo corresponding to these libraries: >> NWCHEM_CONFIG echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG cp census.skeleton ../stubs.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done cp util_module_avail_F.begin ../util/util_module_avail.F echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done cat util_module_avail_F.end >> ../util/util_module_avail.F /usr/local/bin/gmake -C config -f make_nwchem_config NWCHEM_MODULES="all python" echo \# This configuration generated automatically on \ `hostname` at `date` > nwchem_config.h echo "# Request modules from user: all python" >> nwchem_config.h echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol" >> nwchem_config.h echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol" >> nwchem_config.h echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus" >> nwchem_config.h echo "CONFIG_LIBS = " >> nwchem_config.h echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG echo "# Request modules from user: all python" >> NWCHEM_CONFIG echo The following subdirectories are built: >> NWCHEM_CONFIG echo NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo corresponding to these libraries: >> NWCHEM_CONFIG echo -lnwints -lanalyze -lguess -lbq -lbsemol -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb nwc_columbus >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG cp census.skeleton ../stubs.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest sifcfg sifwh smd_input sodft_aoints task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done cp util_module_avail_F.begin ../util/util_module_avail.F echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq bsemol cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done cat util_module_avail_F.end >> ../util/util_module_avail.F gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src' test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64 || mkdir -p /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64 Making libraries in blas test -d /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64 || mkdir -p /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64 gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/blas' ./util/util_nwchem_version.bash ( cd /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/config; /usr/local/bin/gmake /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x ; ) gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/config' gcc -g -o /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x depend.c /bin/rm -f depend.o gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/config' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/blas' Compiling double/dasum.f... Compiling double/daxpy.f... Compiling double/dcopy.f... Compiling double/ddot.f... Compiling double/dgemm.F... Compiling double/dgemv.f... Compiling double/dger.f... Compiling double/dnrm2.f... Compiling double/drot.f... Compiling double/dscal.f... Compiling double/dspmv.f... Compiling double/dspr.f... Compiling double/dswap.f... Compiling double/dsymm.f... double/dspr.f:152:36: 152 | INTEGER I,INFO,IX,J,JX,K,KK,KX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/dsymv.f... Compiling double/dsyr2.f... Compiling double/dsyr2k.f... double/dsyr2.f:172:31: 172 | INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY | ^ Warning: 'jx' may be used uninitialized [-Wmaybe-uninitialized] double/dsyr2.f:172:34: 172 | INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY | ^ Warning: 'jy' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/dsyrk.f... Compiling double/dtrmm.f... Compiling double/dtrmv.f... double/dtrmv.f:171:31: 171 | INTEGER I,INFO,IX,J,JX,KX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/dtrsm.f... Compiling double/dtrsv.f... double/dtrsv.f:317:72: 317 | KX = KX + (N-1)*INCX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] double/dtrsv.f:167:31: 167 | INTEGER I,INFO,IX,J,JX,KX | ^ note: 'kx' was declared here Compiling double/dznrm2.f... Compiling double/idamax.f... Compiling double/izamax.f... Compiling double/drotg.f... Compiling double/lsame.f... Compiling double/zaxpy.f... Compiling double/dcabs1.f... Compiling double/zcopy.f... Compiling double/zdrot.f... Compiling double/zrotg.f... Compiling double/zdotc.f... Compiling double/zdscal.f... Compiling double/zgemm.f... Compiling double/zgemv.f... Compiling double/zgerc.f... Compiling double/zhemm.f... Compiling double/zhemv.f... Compiling double/zher2.f... double/zher2.f:175:31: 175 | INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY | ^ Warning: 'jx' may be used uninitialized [-Wmaybe-uninitialized] double/zher2.f:175:34: 175 | INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY | ^ Warning: 'jy' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/zher2k.f... Compiling double/zherk.f... Compiling double/zscal.f... Compiling double/zswap.f... Compiling double/ztrmm.f... Compiling double/ztrmv.f... Compiling double/ztrsm.f... double/ztrmv.f:171:31: 171 | INTEGER I,INFO,IX,J,JX,KX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/ztrsv.f... Compiling double/zsyrk.f... Compiling double/zsyr2k.f... double/ztrsv.f:346:72: 346 | KX = KX + (N-1)*INCX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] double/ztrsv.f:173:31: 173 | INTEGER I,INFO,IX,J,JX,KX | ^ note: 'kx' was declared here Compiling double/zsymm.f... Compiling double/zher.f... Compiling double/xerbla.F... Compiling double/zgeru.f... Compiling double/dzasum.f... Compiling double/dsyr.f... double/zher.f:160:31: 160 | INTEGER I,INFO,IX,J,JX,KX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/zdotu.f... Compiling single/sasum.f... Compiling single/saxpy.f... Compiling single/scopy.f... double/dsyr.f:157:31: 157 | INTEGER I,INFO,IX,J,JX,KX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] Compiling single/sdot.f... Compiling single/sgemm.f... Compiling single/sgemv.f... Compiling single/sger.f... Compiling single/snrm2.f... Compiling single/srot.f... Compiling single/sscal.f... Compiling single/sspmv.f... Compiling single/sspr.f... Compiling single/sswap.f... Compiling single/ssymm.f... Compiling single/ssymv.f... Compiling single/ssyr2.f... single/sspr.f:152:36: 152 | INTEGER I,INFO,IX,J,JX,K,KK,KX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] Compiling single/ssyr2k.f... Compiling single/ssyrk.f... Compiling single/strmm.f... Compiling single/strmv.f... Compiling single/strsm.f... Compiling single/strsv.f... single/ssyr2.f:172:31: 172 | INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY | ^ Warning: 'jx' may be used uninitialized [-Wmaybe-uninitialized] single/ssyr2.f:172:34: 172 | INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY | ^ Warning: 'jy' may be used uninitialized [-Wmaybe-uninitialized] Compiling single/scnrm2.f... Compiling single/isamax.f... Compiling single/scabs1.f... Compiling single/caxpy.f... Compiling single/ccopy.f... Compiling single/csrot.f... single/strmv.f:171:31: 171 | INTEGER I,INFO,IX,J,JX,KX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] Compiling single/icamax.f... Compiling single/cdotc.f... Compiling single/csscal.f... single/strsv.f:323:72: 323 | KX = KX + (N-1)*INCX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] single/strsv.f:173:31: 173 | INTEGER I,INFO,IX,J,JX,KX | ^ note: 'kx' was declared here Compiling single/cgemm.f... Compiling single/cgemv.f... Compiling single/cgerc.f... Compiling single/chemm.f... Compiling single/chemv.f... Compiling single/cher2.f... single/cher2.f:175:31: 175 | INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY | ^ Warning: 'jx' may be used uninitialized [-Wmaybe-uninitialized] single/cher2.f:175:34: 175 | INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY | ^ Warning: 'jy' may be used uninitialized [-Wmaybe-uninitialized] Compiling single/cher2k.f... Compiling single/cherk.f... Compiling single/cscal.f... Compiling single/cswap.f... Compiling single/ctrmm.f... Compiling single/ctrmv.f... Compiling single/ctrsm.f... Compiling single/ctrsv.f... Compiling single/cgeru.f... single/ctrmv.f:306:72: 306 | JX = KX + (N-1)*INCX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] single/ctrmv.f:171:31: 171 | INTEGER I,INFO,IX,J,JX,KX | ^ note: 'kx' was declared here Compiling single/scasum.f... Compiling single/cdotu.f... single/ctrsv.f:346:72: 346 | KX = KX + (N-1)*INCX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] single/ctrsv.f:173:31: 173 | INTEGER I,INFO,IX,J,JX,KX | ^ note: 'kx' was declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/blas' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/blas' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcblas.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcblas.a dasum.o daxpy.o dcopy.o ddot.o dgemm.o dgemv.o dger.o dnrm2.o drot.o dscal.o dspmv.o dspr.o dswap.o dsymm.o dsymv.o dsyr2.o dsyr2k.o dsyrk.o dtrmm.o dtrmv.o dtrsm.o dtrsv.o dznrm2.o idamax.o izamax.o drotg.o lsame.o zaxpy.o dcabs1.o zcopy.o zdrot.o zrotg.o zdotc.o zdscal.o zgemm.o zgemv.o zgerc.o zhemm.o zhemv.o zher2.o zher2k.o zherk.o zscal.o zswap.o ztrmm.o ztrmv.o ztrsm.o ztrsv.o zsyrk.o zsyr2k.o zsymm.o zher.o xerbla.o zgeru.o dzasum.o dsyr.o zdotu.o sasum.o saxpy.o scopy.o sdot.o sgemm.o sgemv.o sger.o snrm2.o srot.o sscal.o sspmv.o sspr.o sswap.o ssymm.o ssymv.o ssyr2.o ssyr2k.o ssyrk.o strmm.o strmv.o strsm.o strsv.o scnrm2.o isamax.o scabs1.o caxpy.o ccopy.o csrot.o icamax.o cdotc.o csscal.o cgemm.o cgemv.o cgerc.o chemm.o chemv.o cher2.o cher2k.o cherk.o cscal.o cswap.o ctrmm.o ctrmv.o ctrsm.o ctrsv.o cgeru.o scasum.o cdotu.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcblas.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcblas.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcblas.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/blas' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/blas' Making libraries in lapack gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/lapack' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp Compiling double/dlamch.f... Compiling double/dlaisnan.f... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/lapack' Compiling double/dbdsqr.f... Compiling double/dgebd2.f... Compiling double/dgebrd.f... Compiling double/dgelq2.f... Compiling double/dgelqf.f... Compiling double/dgeqr2.f... Compiling double/dgeqrf.f... Compiling double/dgesv.f... Compiling double/dgesvd.f... Compiling double/dgetf2.f... Compiling double/dgetrf.f... Compiling double/dgetrs.f... Compiling double/disnan.f... Compiling double/dlahr2.f... Compiling double/dlaqr0.f... Compiling double/dlabrd.f... Compiling double/dlacon.f... Compiling double/dlacpy.f... double/dlahr2.f:305:72: 305 | A( K+NB, NB ) = EI | ^ Warning: 'ei' may be used uninitialized [-Wmaybe-uninitialized] double/dlahr2.f:206:26: 206 | DOUBLE PRECISION EI | ^ note: 'ei' was declared here Compiling double/dladiv.f... Compiling double/dlae2.f... Compiling double/dlaev2.f... Compiling double/dlaexc.f... Compiling double/dlagtf.f... double/dlaqr0.f:497:72: 497 | NDEC = NDEC + 1 | ^ Warning: 'ndec' may be used uninitialized [-Wmaybe-uninitialized] double/dlaqr0.f:306:37: 306 | $ LWKOPT, NDEC, NDFL, NH, NHO, NIBBLE, NMIN, NS, | ^ note: 'ndec' was declared here Compiling double/dlagts.f... Compiling double/dgels.F... Compiling double/dlange.f... Compiling double/dlansp.f... Compiling double/dtrti2.f... Compiling double/dlanst.f... Compiling double/dlansy.f... double/dlange.f:138:42: 138 | DOUBLE PRECISION SCALE, SUM, VALUE, TEMP | ^ Warning: 'value' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/dlapy2.f... Compiling double/dlapy3.f... double/dlanst.f:124:30: 124 | DOUBLE PRECISION ANORM, SCALE, SUM | ^ Warning: 'anorm' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/dlarf.f... double/dlansp.f:138:48: 138 | DOUBLE PRECISION ABSA, SCALE, SUM, VALUE | ^ Warning: 'value' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/dlarfb.f... Compiling double/dlarfg.f... Compiling double/dlarft.f... double/dlansy.f:146:48: 146 | DOUBLE PRECISION ABSA, SCALE, SUM, VALUE | ^ Warning: 'value' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/dlarnv.f... Compiling double/dlartg.f... Compiling double/dlaruv.f... Compiling double/dlas2.f... Compiling double/dlasy2.f... Compiling double/dlacn2.f... double/dlaruv.f:121:47: 121 | INTEGER I, I1, I2, I3, I4, IT1, IT2, IT3, IT4, J | ^ Warning: 'it1' may be used uninitialized [-Wmaybe-uninitialized] double/dlaruv.f:121:52: 121 | INTEGER I, I1, I2, I3, I4, IT1, IT2, IT3, IT4, J | ^ Warning: 'it2' may be used uninitialized [-Wmaybe-uninitialized] double/dlaruv.f:121:57: 121 | INTEGER I, I1, I2, I3, I4, IT1, IT2, IT3, IT4, J | ^ Warning: 'it3' may be used uninitialized [-Wmaybe-uninitialized] double/dlaruv.f:121:62: 121 | INTEGER I, I1, I2, I3, I4, IT1, IT2, IT3, IT4, J | ^ Warning: 'it4' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/dlaqr1.f... Compiling double/dlaqr2.f... Compiling double/dlaqr3.f... Compiling double/dlaqr4.f... Compiling double/dlaqr5.f... Compiling double/dlascl.f... Compiling double/dlaset.f... double/dgesvd.f:3196:21: 3196 | IF( LWORK.GE.M*M+MAX( N+M, 4*M, BDSPAC ) ) THEN | ^ Warning: 'bdspac' may be used uninitialized [-Wmaybe-uninitialized] double/dgesvd.f:237:31: 237 | INTEGER BDSPAC, BLK, CHUNK, I, IE, IERR, IR, ISCL, | ^ note: 'bdspac' was declared here double/dgesvd.f:2063:12: 2063 | IF( N.GE.MNTHR ) THEN | ^ Warning: 'mnthr' may be used uninitialized [-Wmaybe-uninitialized] double/dgesvd.f:239:53: 239 | $ MAXWRK, MINMN, MINWRK, MNTHR, NCU, NCVT, NRU, | ^ note: 'mnthr' was declared here double/dgesvd.f:3201:24: 3201 | IF( LWORK.GE.WRKBL+LDA*M ) THEN | ^ Warning: 'wrkbl' may be used uninitialized [-Wmaybe-uninitialized] double/dgesvd.f:240:36: 240 | $ NRVT, WRKBL | ^ note: 'wrkbl' was declared here double/dgesvd.f:3456:12: 3456 | IF( IE.GT.2 ) THEN | ^ Warning: 'ie' may be used uninitialized [-Wmaybe-uninitialized] double/dgesvd.f:237:50: 237 | INTEGER BDSPAC, BLK, CHUNK, I, IE, IERR, IR, ISCL, | ^ note: 'ie' was declared here Compiling double/dlasr.f... double/dlasy2.f:420:12: 420 | IF( IPSV.NE.I ) THEN | ^ Warning: 'ipsv' may be used uninitialized [-Wmaybe-uninitialized] double/dlasy2.f:202:42: 202 | INTEGER I, IP, IPIV, IPSV, J, JP, JPSV, K | ^ note: 'ipsv' was declared here double/dlasy2.f:426:13: 426 | IF( JPSV.NE.I ) | ^ Warning: 'jpsv' may be used uninitialized [-Wmaybe-uninitialized] double/dlasy2.f:202:55: 202 | INTEGER I, IP, IPIV, IPSV, J, JP, JPSV, K | ^ note: 'jpsv' was declared here Compiling double/dlasrt.f... Compiling double/dlassq.f... Compiling double/dlasv2.f... double/dlaqr4.f:503:72: 503 | NDEC = NDEC + 1 | ^ Warning: 'ndec' may be used uninitialized [-Wmaybe-uninitialized] double/dlaqr4.f:312:37: 312 | $ LWKOPT, NDEC, NDFL, NH, NHO, NIBBLE, NMIN, NS, | ^ note: 'ndec' was declared here Compiling double/dlaswp.f... Compiling double/dlatrd.f... Compiling double/dlauu2.f... Compiling double/dlauum.f... Compiling double/dorg2l.f... Compiling double/dorg2r.f... Compiling double/dormhr.f... Compiling double/dgtsv.f... Compiling double/dorgbr.f... Compiling double/dorgl2.f... Compiling double/dorglq.f... Compiling double/dorgql.f... Compiling double/dorgqr.f... Compiling double/dorgtr.f... Compiling double/dorm2r.f... Compiling double/dormbr.f... Compiling double/dorml2.f... Compiling double/dormlq.f... Compiling double/dormqr.f... Compiling double/dpotf2.f... Compiling double/dpotrf.f... Compiling double/dpotri.f... Compiling double/dspcon.f... Compiling double/dsprfs.f... Compiling double/dspsvx.f... Compiling double/dsptrf.f... Compiling double/dsptrs.f... Compiling double/dsteqr.f... Compiling double/dsterf.f... Compiling double/dsyev.f... Compiling double/dsygs2.f... Compiling double/dsygst.f... Compiling double/dsysv.f... Compiling double/dsygv.f... Compiling double/dsytd2.f... Compiling double/dsytrd.f... Compiling double/dtrexc.f... Compiling double/dtrtri.f... Compiling double/dlasq1.f... Compiling double/dlasq2.f... Compiling double/dlasq3.f... Compiling double/dlasq5.f... Compiling double/dlasq4.f... Compiling double/dlasq6.f... Compiling double/dposv.f... Compiling double/dtrtrs.f... Compiling double/dpotrs.f... Compiling double/dlaebz.f... Compiling double/dstedc.f... Compiling double/dlaed0.f... Compiling double/dlaed1.f... double/dlasq4.f:420:72: 420 | TAU = S | ^ Warning: 's' may be used uninitialized [-Wmaybe-uninitialized] double/dlasq4.f:180:55: 180 | DOUBLE PRECISION A2, B1, B2, GAM, GAP1, GAP2, S | ^ note: 's' was declared here Compiling double/dlaed2.f... Compiling double/dlaed3.f... Compiling double/dlaed4.f... Compiling double/dlaed5.f... Compiling double/dlaed6.f... Compiling double/dlaed7.f... Compiling double/dlaed8.f... double/dlaed0.f:386:72: 386 | $ IWORK( SUBPBS+1 ), INFO ) | ^ Warning: 'igivcl' may be used uninitialized [-Wmaybe-uninitialized] double/dlaed0.f:196:56: 196 | INTEGER CURLVL, CURPRB, CURR, I, IGIVCL, IGIVNM, | ^ note: 'igivcl' was declared here double/dlaed0.f:197:31: 197 | $ IGIVPT, INDXQ, IPERM, IPRMPT, IQ, IQPTR, IWREM, | ^ Warning: 'igivpt' may be used uninitialized [-Wmaybe-uninitialized] double/dlaed0.f:386:72: 386 | $ IWORK( SUBPBS+1 ), INFO ) | ^ Warning: 'iperm' may be used uninitialized [-Wmaybe-uninitialized] double/dlaed0.f:197:45: 197 | $ IGIVPT, INDXQ, IPERM, IPRMPT, IQ, IQPTR, IWREM, | ^ note: 'iperm' was declared here double/dlaed0.f:197:53: 197 | $ IGIVPT, INDXQ, IPERM, IPRMPT, IQ, IQPTR, IWREM, | ^ Warning: 'iprmpt' may be used uninitialized [-Wmaybe-uninitialized] double/dlaed0.f:324:72: 324 | $ INFO ) | ^ Warning: 'iq' may be used uninitialized [-Wmaybe-uninitialized] double/dlaed0.f:197:57: 197 | $ IGIVPT, INDXQ, IPERM, IPRMPT, IQ, IQPTR, IWREM, | ^ note: 'iq' was declared here double/dlaed0.f:324:72: 324 | $ INFO ) | ^ Warning: 'iqptr' may be used uninitialized [-Wmaybe-uninitialized] double/dlaed0.f:197:64: 197 | $ IGIVPT, INDXQ, IPERM, IPRMPT, IQ, IQPTR, IWREM, | ^ note: 'iqptr' was declared here double/dlaed0.f:197:71: 197 | $ IGIVPT, INDXQ, IPERM, IPRMPT, IQ, IQPTR, IWREM, | ^ Warning: 'iwrem' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/dlaed9.f... Compiling double/dlamrg.f... Compiling double/dlaeda.f... double/dlaed2.f:439:72: 439 | DLAMDA( K ) = D( PJ ) | ^ Warning: 'pj' may be used uninitialized [-Wmaybe-uninitialized] double/dlaed2.f:243:35: 243 | $ N2, NJ, PJ | ^ note: 'pj' was declared here Compiling double/dsyevd.f... Compiling double/dsyevx.f... Compiling double/dstebz.f... Compiling double/dstein.f... Compiling double/ilaenv.f... Compiling double/ieeeck.f... double/dlaed8.f:420:72: 420 | S = Z( JLAM ) | ^ Warning: 'jlam' may be used uninitialized [-Wmaybe-uninitialized] double/dlaed8.f:272:41: 272 | INTEGER I, IMAX, J, JLAM, JMAX, JP, K2, N1, N1P1, N2 | ^ note: 'jlam' was declared here Compiling double/lsamen.f... Compiling double/iladlr.f... Compiling double/iladlc.f... double/dsyevx.f:545:72: 545 | WORK( 1 ) = LWKOPT | ^ Warning: 'lwkopt' may be used uninitialized [-Wmaybe-uninitialized] double/dsyevx.f:281:31: 281 | $ LWKOPT, NB, NSPLIT | ^ note: 'lwkopt' was declared here Compiling double/ilazlc.f... Compiling double/ilazlr.f... double/dstein.f:407:16: 407 | IF( NRM.LT.DTPCRT ) | ^ Warning: 'dtpcrt' may be used uninitialized [-Wmaybe-uninitialized] double/dstein.f:201:31: 201 | DOUBLE PRECISION DTPCRT, EPS, EPS1, NRM, ONENRM, ORTOL, PERTOL, | ^ note: 'dtpcrt' was declared here double/dstein.f:373:72: 373 | $ ABS( WORK( INDRV1+JMAX ) ) | ^ Warning: 'onenrm' may be used uninitialized [-Wmaybe-uninitialized] double/dstein.f:201:55: 201 | DOUBLE PRECISION DTPCRT, EPS, EPS1, NRM, ONENRM, ORTOL, PERTOL, | ^ note: 'onenrm' was declared here double/dstein.f:387:15: 387 | IF( ABS( XJ-XJM ).GT.ORTOL ) | ^ Warning: 'ortol' may be used uninitialized [-Wmaybe-uninitialized] double/dstein.f:201:62: 201 | DOUBLE PRECISION DTPCRT, EPS, EPS1, NRM, ONENRM, ORTOL, PERTOL, | ^ note: 'ortol' was declared here double/dstein.f:336:72: 336 | SEP = XJ - XJM | ^ Warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] double/dstein.f:202:47: 202 | $ SCL, SEP, TOL, XJ, XJM, ZTR | ^ note: 'xjm' was declared here double/dstein.f:389:15: 389 | IF( GPIND.NE.J ) THEN | ^ Warning: 'gpind' may be used uninitialized [-Wmaybe-uninitialized] double/dstein.f:198:46: 198 | INTEGER B1, BLKSIZ, BN, GPIND, I, IINFO, INDRV1, | ^ note: 'gpind' was declared here Compiling double/iparmq.f... Compiling double/zbdsqr.f... double/iparmq.f:293:12: 293 | IF( NH.LE.KNWSWP ) THEN | ^ Warning: 'nh' may be used uninitialized [-Wmaybe-uninitialized] double/iparmq.f:238:27: 238 | INTEGER NH, NS | ^ note: 'nh' was declared here double/iparmq.f:296:72: 296 | IPARMQ = 3*NS / 2 | ^ Warning: 'ns' may be used uninitialized [-Wmaybe-uninitialized] double/iparmq.f:238:31: 238 | INTEGER NH, NS | ^ note: 'ns' was declared here Compiling double/zgebd2.f... Compiling double/zgebrd.f... Compiling double/zgelq2.f... double/dstebz.f:666:39: 666 | IF( W( JE ).LE.WLU .AND. IDISCL.GT.0 ) THEN | ^ Warning: 'wlu' may be used uninitialized [-Wmaybe-uninitialized] double/dstebz.f:304:63: 304 | $ TMP1, TMP2, TNORM, ULP, WKILL, WL, WLU, WU, WUL | ^ note: 'wlu' was declared here double/dstebz.f:668:44: 668 | ELSE IF( W( JE ).GE.WUL .AND. IDISCU.GT.0 ) THEN | ^ Warning: 'wul' may be used uninitialized [-Wmaybe-uninitialized] double/dstebz.f:304:72: 304 | $ TMP1, TMP2, TNORM, ULP, WKILL, WL, WLU, WU, WUL | ^ note: 'wul' was declared here Compiling double/zgelqf.f... Compiling double/zgeqr2.f... Compiling double/zgeqrf.f... Compiling double/zgesvd.f... Compiling double/zheev.f... Compiling double/zhegs2.f... Compiling double/zhegst.f... Compiling double/zhegv.f... Compiling double/zhetd2.f... Compiling double/zhetrd.f... double/zgesvd.f:478:34: 476 | CALL ZUNGLQ( N, N, M, DUM(1), N, DUM(1), DUM(1), -1, IERR ) | 2 477 | LWORK_ZUNGLQ_N=DUM(1) 478 | CALL ZUNGLQ( M, N, M, A, LDA, DUM(1), DUM(1), -1, IERR ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:677:42: 324 | CALL ZGEQRF( M, N, A, LDA, DUM(1), DUM(1), -1, IERR ) | 2 ...... 677 | CALL ZGEQRF( M, N, A, LDA, WORK( ITAU ), WORK( IWORK ), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:677:56: 324 | CALL ZGEQRF( M, N, A, LDA, DUM(1), DUM(1), -1, IERR ) | 2 ...... 677 | CALL ZGEQRF( M, N, A, LDA, WORK( ITAU ), WORK( IWORK ), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:693:58: 332 | CALL ZGEBRD( N, N, A, LDA, S, DUM(1), DUM(1), | 2 ...... 693 | CALL ZGEBRD( N, N, A, LDA, S, RWORK( IE ), WORK( ITAUQ ), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:694:28: 333 | $ DUM(1), DUM(1), -1, IERR ) | 2 ...... 694 | $ WORK( ITAUP ), WORK( IWORK ), LWORK-IWORK+1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:694:43: 333 | $ DUM(1), DUM(1), -1, IERR ) | 2 ...... 694 | $ WORK( ITAUP ), WORK( IWORK ), LWORK-IWORK+1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:703:53: 336 | CALL ZUNGBR( 'P', N, N, N, A, LDA, DUM(1), | 2 ...... 703 | CALL ZUNGBR( 'P', N, N, N, A, LDA, WORK( ITAUP ), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:704:31: 337 | $ DUM(1), -1, IERR ) | 2 ...... 704 | $ WORK( IWORK ), LWORK-IWORK+1, IERR ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:772:48: 327 | CALL ZUNGQR( M, N, N, A, LDA, DUM(1), DUM(1), -1, IERR ) | 2 ...... 772 | CALL ZUNGQR( M, N, N, A, LDA, WORK( ITAU ), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:773:31: 327 | CALL ZUNGQR( M, N, N, A, LDA, DUM(1), DUM(1), -1, IERR ) | 2 ...... 773 | $ WORK( IWORK ), LWORK-IWORK+1, IERR ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:2179:42: 473 | CALL ZGELQF( M, N, A, LDA, DUM(1), DUM(1), -1, IERR ) | 2 ...... 2179 | CALL ZGELQF( M, N, A, LDA, WORK( ITAU ), WORK( IWORK ), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:2179:56: 473 | CALL ZGELQF( M, N, A, LDA, DUM(1), DUM(1), -1, IERR ) | 2 ...... 2179 | CALL ZGELQF( M, N, A, LDA, WORK( ITAU ), WORK( IWORK ), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:2278:48: 476 | CALL ZUNGLQ( N, N, M, DUM(1), N, DUM(1), DUM(1), -1, IERR ) | 2 ...... 2278 | CALL ZUNGLQ( M, N, M, A, LDA, WORK( ITAU ), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). double/zgesvd.f:2279:31: 476 | CALL ZUNGLQ( N, N, M, DUM(1), N, DUM(1), DUM(1), -1, IERR ) | 2 ...... 2279 | $ WORK( IWORK ), LWORK-IWORK+1, IERR ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling double/zlacgv.f... Compiling double/zladiv.f... double/dsysv.f:2367:18: 2367 | IF( IMAX.LT.N ) THEN | ^ Warning: 'imax' may be used uninitialized [-Wmaybe-uninitialized] double/dsysv.f:2107:32: 2107 | INTEGER I, IMAX, J, JMAX, K, KK, KP, KSTEP | ^ note: 'imax' was declared here Compiling double/zlanhe.f... Compiling double/zlarf.f... Compiling double/zlarfb.f... Compiling double/zlarfg.f... Compiling double/zlabrd.f... Compiling double/zlarft.f... Compiling double/zlascl.f... Compiling double/zlaset.f... double/zlanhe.f:149:48: 149 | DOUBLE PRECISION ABSA, SCALE, SUM, VALUE | ^ Warning: 'value' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/zlasr.f... Compiling double/zlassq.f... Compiling double/zlatrd.f... Compiling double/zpotf2.f... Compiling double/zpotrf.f... Compiling double/zsteqr.f... Compiling double/zung2l.f... Compiling double/zung2r.f... Compiling double/zungql.f... Compiling double/zspcon.f... Compiling double/zspmv.f... Compiling double/zspr.f... Compiling double/zsprfs.f... Compiling double/zspsvx.f... Compiling double/zsptrf.f... Compiling double/zsptrs.f... Compiling double/zlacon.f... Compiling double/zlacpy.f... Compiling double/zlansp.f... double/zspr.f:156:54: 156 | INTEGER I, INFO, IX, J, JX, K, KK, KX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/zungbr.f... double/zgesvd.f:2165:12: 2165 | IF( N.GE.MNTHR ) THEN | ^ Warning: 'mnthr' may be used uninitialized [-Wmaybe-uninitialized] double/zgesvd.f:246:53: 246 | $ MAXWRK, MINMN, MINWRK, MNTHR, NCU, NCVT, NRU, | ^ note: 'mnthr' was declared here double/zgesvd.f:3394:24: 3394 | IF( LWORK.GE.WRKBL+LDA*M ) THEN | ^ Warning: 'wrkbl' may be used uninitialized [-Wmaybe-uninitialized] double/zgesvd.f:247:36: 247 | $ NRVT, WRKBL | ^ note: 'wrkbl' was declared here Compiling double/zungl2.f... Compiling double/zunglq.f... Compiling double/zungqr.f... Compiling double/zungtr.f... Compiling double/zunm2r.f... Compiling double/zunmbr.f... double/zlansp.f:140:48: 140 | DOUBLE PRECISION ABSA, SCALE, SUM, VALUE | ^ Warning: 'value' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/zunml2.f... Compiling double/zunmlq.f... Compiling double/zunmqr.f... Compiling double/zlarfx.f... Compiling double/zunghr.f... Compiling double/zlatrs.f... Compiling double/zgebak.f... Compiling double/zgebal.f... Compiling double/zgeev.f... Compiling double/zgehd2.f... Compiling double/zgehrd.f... Compiling double/zgesv.f... Compiling double/zgetf2.f... Compiling double/zgetrf.f... Compiling double/zgetrs.f... double/zgehrd.f:300:72: 300 | DO 40 I = ILO, IHI - 1 - NX, NB | ^ Warning: 'nx' may be used uninitialized [-Wmaybe-uninitialized] double/zgehrd.f:195:38: 195 | $ NBMIN, NH, NX | ^ note: 'nx' was declared here Compiling double/zhseqr.f... Compiling double/zlahqr.f... Compiling double/zlahrd.f... Compiling double/zlange.f... Compiling double/zlanhs.f... Compiling double/dlabad.f... Compiling double/ztrevc.f... Compiling double/zlaswp.f... Compiling double/zrot.f... double/zlanhs.f:134:42: 134 | DOUBLE PRECISION SCALE, SUM, VALUE | ^ Warning: 'value' may be used uninitialized [-Wmaybe-uninitialized] double/zlange.f:140:42: 140 | DOUBLE PRECISION SCALE, SUM, VALUE, TEMP | ^ Warning: 'value' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/zlaqr3.f... Compiling double/ztrexc.f... Compiling double/zunmhr.f... Compiling double/zlahr2.f... Compiling double/zlaqr0.f... Compiling double/zlaqr4.f... Compiling double/zlartg.f... Compiling double/zlaqr1.f... double/zlahr2.f:206:26: 206 | COMPLEX*16 EI | ^ Warning: 'REALPART_EXPR ' may be used uninitialized [-Wmaybe-uninitialized] double/zlahr2.f:206:26: Warning: 'IMAGPART_EXPR ' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/xerbla.f... Compiling double/zlaqr5.f... Compiling double/zlaqr2.f... Compiling double/lsame.f... Compiling double/dgeev.f... double/zlaqr0.f:492:72: 492 | NDEC = NDEC + 1 | ^ Warning: 'ndec' may be used uninitialized [-Wmaybe-uninitialized] double/zlaqr0.f:294:37: 294 | $ LWKOPT, NDEC, NDFL, NH, NHO, NIBBLE, NMIN, NS, | ^ note: 'ndec' was declared here double/zlaqr4.f:498:72: 498 | NDEC = NDEC + 1 | ^ Warning: 'ndec' may be used uninitialized [-Wmaybe-uninitialized] double/zlaqr4.f:300:37: 300 | $ LWKOPT, NDEC, NDFL, NH, NHO, NIBBLE, NMIN, NS, | ^ note: 'ndec' was declared here Compiling double/dgeevx.f... Compiling double/dgebak.f... Compiling double/dgebal.f... Compiling double/dgehrd.f... Compiling double/dtrsna.f... Compiling double/dlaqtr.f... Compiling double/dhseqr.f... Compiling double/dorghr.f... double/dgehrd.f:300:72: 300 | DO 40 I = ILO, IHI - 1 - NX, NB | ^ Warning: 'nx' may be used uninitialized [-Wmaybe-uninitialized] double/dgehrd.f:195:38: 195 | $ NBMIN, NH, NX | ^ note: 'nx' was declared here Compiling double/dtrevc.f... Compiling double/dlaln2.f... Compiling double/dlahqr.f... Compiling double/dgehd2.f... Compiling double/dlanhs.f... Compiling double/dlarfx.f... Compiling double/dlahrd.f... Compiling double/dlanv2.f... double/dlanhs.f:132:42: 132 | DOUBLE PRECISION SCALE, SUM, VALUE | ^ Warning: 'value' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/dlarra.f... Compiling double/dlarrb.f... Compiling double/dlarrc.f... double/dlahrd.f:282:72: 282 | A( K+NB, NB ) = EI | ^ Warning: 'ei' may be used uninitialized [-Wmaybe-uninitialized] double/dlahrd.f:193:27: 193 | DOUBLE PRECISION EI | ^ note: 'ei' was declared here Compiling double/dlarrd.f... Compiling double/dlarrf.f... Compiling double/dlarrk.f... Compiling double/dlarrv.f... Compiling double/dlar1v.f... Compiling double/dlaneg.f... Compiling double/dgelss.f... Compiling double/dormtr.f... double/dlahqr.f:588:16: 588 | IF( I2.GT.I ) | ^ Warning: 'i2' may be used uninitialized [-Wmaybe-uninitialized] double/dlahqr.f:238:34: 238 | INTEGER I, I1, I2, ITS, J, K, L, M, NH, NR, NZ | ^ note: 'i2' was declared here Compiling double/dormql.f... Compiling double/dorm2l.f... Compiling double/dsfrk.f... Compiling double/dsytrf.f... double/dlarrd.f:720:39: 720 | IF( W( JE ).LE.WLU .AND. IDISCL.GT.0 ) THEN | ^ Warning: 'wlu' may be used uninitialized [-Wmaybe-uninitialized] double/dlarrd.f:358:49: 358 | $ TNORM, UFLOW, WKILL, WLU, WUL | ^ note: 'wlu' was declared here double/dlarrd.f:737:39: 737 | IF( W( JE ).GE.WUL .AND. IDISCU.GT.0 ) THEN | ^ Warning: 'wul' may be used uninitialized [-Wmaybe-uninitialized] double/dlarrd.f:358:54: 358 | $ TNORM, UFLOW, WKILL, WLU, WUL | ^ note: 'wul' was declared here double/dormql.f:271:23: 271 | IF( NB.GT.1 .AND. NB.LT.K ) THEN | ^ Warning: 'nb' may be used uninitialized [-Wmaybe-uninitialized] double/dormql.f:193:31: 193 | $ MI, NB, NBMIN, NI, NQ, NW | ^ note: 'nb' was declared here Compiling double/dgetri.f... Compiling double/dtrsm.f... Compiling double/dtrmv.f... Compiling double/dtrmm.f... Compiling double/dpftrf.f... Compiling double/dpftri.f... Compiling double/dtfsm.f... Compiling double/dtftri.f... Compiling double/zlacp2.f... Compiling double/zsysv.f... double/dtrmv.f:168:31: 168 | INTEGER I,INFO,IX,J,JX,KX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] Compiling double/zsytrf.f... Compiling double/zsytf2.f... Compiling double/zsytrs.f... Compiling double/zsytrs2.f... Compiling double/zsyr.f... Compiling double/zsyconv.f... Compiling double/zlasyf.f... double/zsyr.f:156:47: 156 | INTEGER I, INFO, IX, J, JX, KX | ^ Warning: 'kx' may be used uninitialized [-Wmaybe-uninitialized] double/zsytf2.f:483:18: 483 | IF( IMAX.LT.N ) THEN | ^ Warning: 'imax' may be used uninitialized [-Wmaybe-uninitialized] double/zsytf2.f:217:32: 217 | INTEGER I, IMAX, J, JMAX, K, KK, KP, KSTEP | ^ note: 'imax' was declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/lapack' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/lapack' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwclapack.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwclapack.a dlamch.o dlaisnan.o dbdsqr.o dgebd2.o dgebrd.o dgelq2.o dgelqf.o dgeqr2.o dgeqrf.o dgesv.o dgesvd.o dgetf2.o dgetrf.o dgetrs.o disnan.o dlahr2.o dlaqr0.o dlabrd.o dlacon.o dlacpy.o dladiv.o dlae2.o dlaev2.o dlaexc.o dlagtf.o dlagts.o dgels.o dlange.o dlansp.o dtrti2.o dlanst.o dlansy.o dlapy2.o dlapy3.o dlarf.o dlarfb.o dlarfg.o dlarft.o dlarnv.o dlartg.o dlaruv.o dlas2.o dlasy2.o dlacn2.o dlaqr1.o dlaqr2.o dlaqr3.o dlaqr4.o dlaqr5.o dlascl.o dlaset.o dlasr.o dlasrt.o dlassq.o dlasv2.o dlaswp.o dlatrd.o dlauu2.o dlauum.o dorg2l.o dorg2r.o dormhr.o dgtsv.o dorgbr.o dorgl2.o dorglq.o dorgql.o dorgqr.o dorgtr.o dorm2r.o dormbr.o dorml2.o dormlq.o dormqr.o dpotf2.o dpotrf.o dpotri.o dspcon.o dsprfs.o dspsvx.o dsptrf.o dsptrs.o dsteqr.o dsterf.o dsyev.o dsygs2.o dsygst.o dsysv.o dsygv.o dsytd2.o dsytrd.o dtrexc.o dtrtri.o dlasq1.o dlasq2.o dlasq3.o dlasq5.o dlasq4.o dlasq6.o dposv.o dtrtrs.o dpotrs.o dlaebz.o dstedc.o dlaed0.o dlaed1.o dlaed2.o dlaed3.o dlaed4.o dlaed5.o dlaed6.o dlaed7.o dlaed8.o dlaed9.o dlamrg.o dlaeda.o dsyevd.o dsyevx.o dstebz.o dstein.o ilaenv.o ieeeck.o lsamen.o iladlr.o iladlc.o ilazlc.o ilazlr.o iparmq.o zbdsqr.o zgebd2.o zgebrd.o zgelq2.o zgelqf.o zgeqr2.o zgeqrf.o zgesvd.o zheev.o zhegs2.o zhegst.o zhegv.o zhetd2.o zhetrd.o zlacgv.o zladiv.o zlanhe.o zlarf.o zlarfb.o zlarfg.o zlabrd.o zlarft.o zlascl.o zlaset.o zlasr.o zlassq.o zlatrd.o zpotf2.o zpotrf.o zsteqr.o zung2l.o zung2r.o zungql.o zspcon.o zspmv.o zspr.o zsprfs.o zspsvx.o zsptrf.o zsptrs.o zlacon.o zlacpy.o zlansp.o zungbr.o zungl2.o zunglq.o zungqr.o zungtr.o zunm2r.o zunmbr.o zunml2.o zunmlq.o zunmqr.o zlarfx.o zunghr.o zlatrs.o zgebak.o zgebal.o zgeev.o zgehd2.o zgehrd.o zgesv.o zgetf2.o zgetrf.o zgetrs.o zhseqr.o zlahqr.o zlahrd.o zlange.o zlanhs.o dlabad.o ztrevc.o zlaswp.o zrot.o zlaqr3.o ztrexc.o zunmhr.o zlahr2.o zlaqr0.o zlaqr4.o zlartg.o zlaqr1.o xerbla.o zlaqr5.o zlaqr2.o lsame.o dgeev.o dgeevx.o dgebak.o dgebal.o dgehrd.o dtrsna.o dlaqtr.o dhseqr.o dorghr.o dtrevc.o dlaln2.o dlahqr.o dgehd2.o dlanhs.o dlarfx.o dlahrd.o dlanv2.o dlarra.o dlarrb.o dlarrc.o dlarrd.o dlarrf.o dlarrk.o dlarrv.o dlar1v.o dlaneg.o dgelss.o dormtr.o dormql.o dorm2l.o dsfrk.o dsytrf.o dgetri.o dtrsm.o dtrmv.o dtrmm.o dpftrf.o dpftri.o dtfsm.o dtftri.o zlacp2.o zsysv.o zsytrf.o zsytf2.o zsytrs.o zsytrs2.o zsyr.o zsyconv.o zlasyf.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwclapack.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwclapack.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwclapack.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/lapack' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/lapack' Making libraries in libext gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext' GNUmakefile:35: warning: overriding recipe for target '64_to_32' ../config/makelib.h:305: warning: ignoring old recipe for target '64_to_32' GNUmakefile:35: warning: overriding recipe for target '32_to_64' ../config/makelib.h:305: warning: ignoring old recipe for target '32_to_64' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies GNUmakefile:35: warning: overriding recipe for target '64_to_32' ../config/makelib.h:305: warning: ignoring old recipe for target '64_to_32' GNUmakefile:35: warning: overriding recipe for target '32_to_64' ../config/makelib.h:305: warning: ignoring old recipe for target '32_to_64' Making include_stamp in libxc gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc' Making all in libxc gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc' GNUmakefile:16: warning: overriding recipe for target 'clean' ../../config/makelib.h:317: warning: ignoring old recipe for target 'clean' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies GNUmakefile:16: warning: overriding recipe for target 'clean' ../../config/makelib.h:317: warning: ignoring old recipe for target 'clean' touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc' touch include_stamp GNUmakefile:16: warning: overriding recipe for target 'clean' ../../config/makelib.h:317: warning: ignoring old recipe for target 'clean' ./build_libxc.sh PATH is /usr/local/libexec/ccache:/wrkdirs/usr/ports/science/nwchem/work/.bin:/sbin:/bin:/usr/sbin:/usr/bin:/usr/local/sbin:/usr/local/bin:/root/bin using existing libxc-7.0.0.tar.gz CMAKE_VER is 3 31 CMAKE_VERSION_REQUIRED is 3 26 -rw-r--r-- 1 root wheel 365 Nov 6 20:50 ../mylibxc_cmake.patch Hmm... Looks like a unified diff to me... The text leading up to this was: -------------------------- |--- a/CMakeLists.txt |+++ b/CMakeLists.txt -------------------------- Patching file CMakeLists.txt using Plan A... Hunk #1 succeeded at 7. done @@ NWCHEM_TOP @@ /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/.. CMake Warning (dev) at CMakeLists.txt:2 (project): cmake_minimum_required() should be called prior to this top-level project() call. Please see the cmake-commands(7) manual for usage documentation of both commands. This warning is for project developers. Use -Wno-dev to suppress it. -- The C compiler identification is Clang 19.1.7 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/local/libexec/ccache/cc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Setting option CMAKE_BUILD_TYPE: Release -- Setting (unspecified) option BUILD_SHARED_LIBS: OFF -- Setting (unspecified) option BUILD_TESTING: ON -- Setting (unspecified) option BUILD_FPIC: ON -- Setting (unspecified) option NAMESPACE_INSTALL_INCLUDEDIR: / -- Setting (unspecified) option ENABLE_GENERIC: OFF -- Setting option ENABLE_FORTRAN: ON -- Setting (unspecified) option ENABLE_PYTHON: OFF -- Setting option ENABLE_XHOST: ON -- Performing Test CMAKE_C_FLAGS [-march=native] - Success, Appending -- Setting (unspecified) option DISABLE_VXC: OFF -- Setting (unspecified) option DISABLE_FXC: OFF -- Setting option DISABLE_KXC: OFF -- Setting (unspecified) option DISABLE_LXC: ON -- Setting (unspecified) option DISABLE_FHC: OFF -- Performing Test c_standard_math_library_linked_to_automatically -- Performing Test c_standard_math_library_linked_to_automatically - Failed -- Performing Test c_standard_math_library_linked_to_as_m -- Performing Test c_standard_math_library_linked_to_as_m - Success Test program linked with -m -- Performing Test HAVE_CBRT -- Performing Test HAVE_CBRT - Success -- Version: Full 7.0.0 -- SO Version: Full 15:0:0 Major 15 -- The Fortran compiler identification is GNU 14.2.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/local/bin/gfortran14 - skipped -- Configuring done (125.2s) -- Generating done (0.3s) CMake Warning: Manually-specified variables were not used by the project: ENABLE_FORTRAN03 -- Build files have been written to: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/libxc/build make[3]: warning: -j4 forced in submake: resetting jobserver 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CMakeFiles/xc.dir/src/hyb_mgga_xc_br3p86.c.o [ 92%] Building C object CMakeFiles/xc.dir/src/mgga_x_vcml.c.o [ 92%] Building C object CMakeFiles/xc.dir/src/hyb_mgga_xc_r2scan.c.o [ 93%] Building C object CMakeFiles/xc.dir/src/mgga_x_eel.c.o [ 93%] Building C object CMakeFiles/xc.dir/src/mgga_x_lak.c.o [ 93%] Building C object CMakeFiles/xc.dir/src/mix_func.c.o [ 94%] Building C object CMakeFiles/xc.dir/src/deorbitalize_func.c.o [ 94%] Building C object CMakeFiles/xc.dir/src/references.c.o [ 94%] Building C object CMakeFiles/xc.dir/src/special_functions.c.o [ 94%] Building C object CMakeFiles/xc.dir/src/math_brent.c.o [ 95%] Building C object CMakeFiles/xc.dir/src/util.c.o [ 95%] Building C object CMakeFiles/xc.dir/src/version.c.o [ 95%] Linking C static library libxc.a [ 95%] Built target xc [ 95%] Building C object CMakeFiles/xc-info.dir/src/xc-info.c.o [ 96%] Building C object CMakeFiles/xc-threshold.dir/src/xc-threshold.c.o [ 95%] Building Fortran object CMakeFiles/xcf03.dir/src/libxc_master.F90.o [ 97%] Building C object testsuite/CMakeFiles/xc-consistency.dir/xc-consistency.c.o [ 98%] Linking C executable xc-info [ 98%] Linking C executable xc-threshold [ 98%] Linking C executable xc-consistency [ 98%] Built target xc-info [ 98%] Built target xc-threshold [ 98%] Built target xc-consistency [ 98%] Building C object testsuite/CMakeFiles/xc-regression.dir/xc-regression.c.o [ 98%] Building C object testsuite/CMakeFiles/xc-error.dir/xc-error.c.o [ 98%] Building C object testsuite/CMakeFiles/xc-get_data.dir/xc-get_data.c.o [ 99%] Linking C executable xc-error [ 99%] Linking C executable xc-get_data [ 99%] Linking C executable xc-regression [ 99%] Built target xc-error [ 99%] Built target xc-get_data [ 99%] Built target xc-regression [100%] Linking Fortran static library libxcf03.a [100%] Built target xcf03 make[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/libxc-7.0.0/build' make[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/libxc-7.0.0/build' [ 95%] Built target xc [ 96%] Built target xc-info [ 97%] Built target xc-consistency [ 98%] Built target xc-error [ 99%] Built target xc-threshold [100%] Built target xcf03 [100%] Built target xc-get_data [100%] Built target xc-regression Install the project... -- Install configuration: "Release" -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/include/xc.h -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/include/xc_funcs.h -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/include/xc_funcs_worker.h -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/include/xc_funcs_removed.h -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/include/xc_version.h -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/bin/xc-info -- Set non-toolchain portion of runtime path of "/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/bin/xc-info" to "$ORIGIN:$ORIGIN/../lib" -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/libxc.a -- Up-to-date: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/libxc.a -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/libxcf03.a -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/include/xc_f03_lib_m.mod -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/include/xc_f03_funcs_m.mod -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/pkgconfig/libxcf03.pc -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/cmake/Libxc/LibxcConfig.cmake -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/cmake/Libxc/LibxcConfigVersion.cmake -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/cmake/Libxc/LibxcTargets-C.cmake -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/cmake/Libxc/LibxcTargets-C-release.cmake -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/cmake/Libxc/LibxcTargets-Fortran.cmake -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/cmake/Libxc/LibxcTargets-Fortran-release.cmake -- Installing: /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/install/lib/pkgconfig/libxc.pc make[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc/libxc-7.0.0/build' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext/libxc' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext' GNUmakefile:35: warning: overriding recipe for target '64_to_32' ../config/makelib.h:305: warning: ignoring old recipe for target '64_to_32' GNUmakefile:35: warning: overriding recipe for target '32_to_64' ../config/makelib.h:305: warning: ignoring old recipe for target '32_to_64' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext' Making libraries in include gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/include' for dir in blas lapack libext include basis geom inp input pstat rtdb task symmetry util perfm bq cons peigs_comm NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol bsemol 64to32blas; do \ echo Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/$dir ; \ (cd /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/$dir; /usr/local/bin/gmake SKIP_COMPILERS=1 include_stamp) ; \ done Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/blas gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/blas' gmake[2]: 'include_stamp' is up to date. gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/blas' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/lapack gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/lapack' gmake[2]: 'include_stamp' is up to date. gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/lapack' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/libext gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext' GNUmakefile:35: warning: overriding recipe for target '64_to_32' ../config/makelib.h:305: warning: ignoring old recipe for target '64_to_32' GNUmakefile:35: warning: overriding recipe for target '32_to_64' ../config/makelib.h:305: warning: ignoring old recipe for target '32_to_64' gmake[2]: 'include_stamp' is up to date. gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/libext' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/include' Nothing to be done gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/include' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/basis gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/basis' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p bas.fh basP.fh bas_staticP.fh basdeclsP.fh geobasmapP.fh bas_exndcf.fh bas_exndcf_dec.fh bas_exndcf_sfn.fh bas_ibs.fh bas_ibs_dec.fh bas_ibs_sfn.fh ../NWints/rel/rel_nwc.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/basis' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/geom gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/geom' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p geom.fh geomP.fh periodic.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/geom' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/inp gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/inp' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p inp.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/inp' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/input gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/input' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/input' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/pstat gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/pstat' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p pstat.fh pstat_consts.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/pstat' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/rtdb gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in hdbm gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb/hdbm' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p hdbm.h /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb/hdbm' cp -p context.h rtdb.h rtdb.fh context.fh rtdb.cray.h /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/task gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/task' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/task' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/symmetry gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/symmetry' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p sym.fh ../NWints/auxil/spcartP.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/symmetry' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/util gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in md5 gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util/md5' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p checksum.h /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util/md5' cp -p util.fh itri.fh msgids.fh numerical_constants.fh stdio.fh printlevels.fh bitops.fh bitops_decls.fh bitops_funcs.fh bgj.fh bgj_common.fh nwc_const.fh errquit.fh util_sgroup.fh util_params.fh utilc_nwchem_srcdir.fh util_maxlength.fh util_intsize.fh vtune.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/perfm gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p dist.fh yflop.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/bq gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p bq.fh bq_params.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/cons gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/peigs_comm gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/peigs_comm' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/peigs_comm' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/NWints gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in simint gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in module gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/module' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/module' Making include_stamp in source gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/source' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/source' touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint' Making include_stamp in api gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/api' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p int_tim.fh apiP.fh int_nbf.fh ../../property/prop.fh candoP.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/api' Making include_stamp in int gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/int' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p sh_order.fh case.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/int' Making include_stamp in auxil gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/auxil' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p spcartP.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/auxil' Making include_stamp in ints_sp gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ints_sp' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ints_sp' Making include_stamp in deriv gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/deriv' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p ../int/sh_order.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/deriv' Making include_stamp in texas gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/texas' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p screened_op.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/texas' Making include_stamp in ecp gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ecp' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p ecp_nwc.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ecp' Making include_stamp in hondo gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/hondo' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p hnd_whermt.fh hnd_rys.fh hnd_tol.fh hnd_pointers.fh hnd_giao.fh hnd_wleg.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/hondo' Making include_stamp in rel gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/rel' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p rel_consts.fh rel_nwc.fh zora.fh modelpotential.fh x2c.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/rel' Making include_stamp in dk gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/dk' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/dk' cp -p api/int_tim.fh api/apiP.fh api/int_nbf.fh auxil/spcartP.fh hondo/hnd_whermt.fh hondo/hnd_rys.fh hondo/hnd_tol.fh ../property/prop.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/atomscf gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/atomscf' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/atomscf' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/ddscf gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in fast gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf/fast' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf/fast' cp -p schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/gradients gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gradients' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gradients' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/moints gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/moints' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p moints_stats.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/moints' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/nwdft gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I./include -I./grid -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in include gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/include' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/include' Making include_stamp in input_dft gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/input_dft' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/input_dft' Making include_stamp in scf_dft gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I../grid -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p dftps.fh dft_fdist.fh dft_conv.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft' Making include_stamp in scf_dft_cg gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft_cg' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I../grid -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p ../../ddscf/cosmo.fh ../../ddscf/frozemb.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft_cg' Making include_stamp in so_dft gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/so_dft' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I../../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/so_dft' Making include_stamp in coulomb gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/coulomb' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/coulomb' Making include_stamp in xc gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/xc' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p xc.fh xc_vdw.fh xc_params.fh xc_hcth.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/xc' Making include_stamp in util gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/util' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/util' Making include_stamp in grid gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/grid' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/grid' Making include_stamp in dftgrad gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/dftgrad' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I../grid -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/dftgrad' Making include_stamp in lr_tddft gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft' Making include_stamp in lr_tddft_grad gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft_grad' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I../grid -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft_grad' Making include_stamp in zora gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/zora' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I../grid -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/zora' Making include_stamp in spec gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/spec' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I../grid -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/spec' Making include_stamp in rt_tddft gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I../../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in matutils gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/matutils' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p matutils.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/matutils' Making include_stamp in rtutils gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/rtutils' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/rtutils' Making include_stamp in input gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/input' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/input' Making include_stamp in init gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/init' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/init' Making include_stamp in canorg gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/canorg' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/canorg' Making include_stamp in propagators gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/propagators' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/propagators' Making include_stamp in closedshell gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/closedshell' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/closedshell' Making include_stamp in openshell gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/openshell' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../include -I../../../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/openshell' cp -p ./headers/rt_tddft.fh ./headers/matutils.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft' Making include_stamp in libxc gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/libxc' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I../../libext/libxc/install/include -I. -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p libxc.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/libxc' Making include_stamp in x2c gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/x2c' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I../../ddscf -I../grid -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/x2c' cp -p ../ddscf/cosmo.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/rimp2 gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rimp2' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rimp2' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/stepper gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/stepper' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/stepper' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/driver gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/driver' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/driver' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/optim gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in deloc gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/deloc' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/deloc' Making include_stamp in mepgs gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/mepgs' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/mepgs' Making include_stamp in tropt gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/tropt' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/tropt' Making include_stamp in neb gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/neb' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/neb' Making include_stamp in string gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/string' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/string' touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/cphf gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cphf' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cphf' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/ccsd gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccsd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccsd' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/vib gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vib' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vib' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/mcscf gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../ddscf -I./detci -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in detci gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf/detci' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf/detci' touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/prepar gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/prepar' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/prepar' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/esp gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/esp' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/esp' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/hessian gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in analytic gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in dft gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic/dft' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../../nwdft/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic/dft' cp -p hess_info.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic' touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/selci gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/selci' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/selci' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/dplot gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dplot' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dplot' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/mp2_grad gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mp2_grad' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mp2_grad' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/qhop gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qhop' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qhop' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/property gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/property' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p prop.fh atomdata.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/property' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/solvation gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/solvation' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p ../property/prop.fh ../property/atomdata.fh cosmoP.fh cosmo_params.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/solvation' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/nwpw gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw' USE_OPENMP undefined USE_OPENMP undefined /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies USE_OPENMP undefined USE_OPENMP undefined Making include_stamp in nwpwlib gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in Parallel gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Parallel' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p stupid_mpi4.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Parallel' Making include_stamp in D1dB gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D1dB' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D1dB' Making include_stamp in D3dB gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D3dB' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D3dB' Making include_stamp in Pneb gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Pneb' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Pneb' Making include_stamp in K1dB gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/K1dB' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/K1dB' Making include_stamp in C1dB gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C1dB' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C1dB' Making include_stamp in C3dB gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C3dB' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C3dB' Making include_stamp in DMatrix gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/DMatrix' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/DMatrix' Making include_stamp in CMatrix gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/CMatrix' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/CMatrix' Making include_stamp in TMatrix gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TMatrix' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TMatrix' Making include_stamp in control gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/control' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/control' Making include_stamp in lattice gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/lattice' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/lattice' Making include_stamp in io gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/io' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/io' Making include_stamp in ion gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in shake gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion/shake' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion/shake' cp -p ../../nwpwlib/utilities/beom.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion' Making include_stamp in pseudopotential gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in paw_atom gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential/paw_atom' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential/paw_atom' touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential' Making include_stamp in utilities gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in paw_utilities gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities/paw_utilities' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities/paw_utilities' cp -p bafdecls.fh btdb.fh beom.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities' Making include_stamp in unitcell gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/unitcell' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/unitcell' Making include_stamp in brillouin_zone gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/brillouin_zone' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/brillouin_zone' Making include_stamp in fractional gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/fractional' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p frac_occ.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/fractional' Making include_stamp in linesearch gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/linesearch' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/linesearch' Making include_stamp in timing gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/timing' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/timing' Making include_stamp in ewald gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ewald' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ewald' Making include_stamp in thermostats gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/thermostats' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/thermostats' Making include_stamp in MetaDynamics gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/MetaDynamics' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/MetaDynamics' Making include_stamp in TAMD gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TAMD' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TAMD' Making include_stamp in FMM gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/FMM' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/FMM' Making include_stamp in md_xs gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in FEFF6L gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs/FEFF6L' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs/FEFF6L' touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs' Making include_stamp in nwpwxc gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/nwpwxc' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p nwpwxc.fh nwpwxc_param.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/nwpwxc' touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib' Making include_stamp in libraryps gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/libraryps' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/libraryps' Making include_stamp in pspw gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in lib gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in psi gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psi' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psi' Making include_stamp in electron gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/electron' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/electron' Making include_stamp in ke gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ke' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ke' Making include_stamp in coulomb gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/coulomb' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/coulomb' Making include_stamp in exchange-correlation gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in vdw-DF gmake[6]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[6]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation' Making include_stamp in sic gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/sic' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/sic' Making include_stamp in hfx gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/hfx' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/hfx' Making include_stamp in ion gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ion' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ion' Making include_stamp in psp gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psp' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psp' Making include_stamp in Grsm_list gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/Grsm_list' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/Grsm_list' Making include_stamp in aorbs gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/aorbs' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/aorbs' Making include_stamp in truncating_function gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/truncating_function' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/truncating_function' touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib' Making include_stamp in kbpp gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/kbpp' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/kbpp' Making include_stamp in makepsi gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/makepsi' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/makepsi' Making include_stamp in cpsd gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cpsd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cpsd' Making include_stamp in cgsd gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cgsd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../nwpwlib/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cgsd' Making include_stamp in analysis gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in APC gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis/APC' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis/APC' touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis' Making include_stamp in cell_optimize gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cell_optimize' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cell_optimize' Making include_stamp in qmmm gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in pspw_LJ gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_LJ' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_LJ' Making include_stamp in pspw_Q gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Q' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Q' Making include_stamp in pspw_Pair gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Pair' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Pair' Making include_stamp in mmq gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/mmq' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/mmq' touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm' Making include_stamp in charge gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/charge' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/charge' Making include_stamp in dplot gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/dplot' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/dplot' Making include_stamp in lcao gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lcao' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lcao' touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw' Making include_stamp in paw gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in paw_geometry gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_geometry' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include/ -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_geom.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_geometry' Making include_stamp in paw_ma gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ma' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include/ -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_ma.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ma' Making include_stamp in paw_utils gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_utils' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include/ -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p bessel_transform.fh integrate.fh paw_utils.fh paw_params.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_utils' Making include_stamp in paw_basis gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_basis' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include/ -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_basis.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_basis' Making include_stamp in paw_proj gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_proj' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_proj.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_proj' Making include_stamp in paw_matrix gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_matrix' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_comp_charge_matrix.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_matrix' Making include_stamp in paw_ovlp gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ovlp' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_ovlp_data.fh paw_ovlp.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ovlp' Making include_stamp in paw_comp_charge gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_charge' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_comp_charge_data.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_charge' Making include_stamp in paw_special_functions gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_special_functions' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_spher_func.fh paw_gamma_function.fh paw_hypergeom.fh paw_double_factorial.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_special_functions' Making include_stamp in paw_gaunt gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_gaunt' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_gaunt.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_gaunt' Making include_stamp in paw_kinetic gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_kinetic' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include/ -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_energy_kin_atom.fh paw_matrix_kin_data.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_kinetic' Making include_stamp in paw_vloc gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_vloc' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_energy_vloc_atom.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_vloc' Making include_stamp in paw_ion_potential gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ion_potential' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include/ -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_energy_ion_atom.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ion_potential' Making include_stamp in paw_core gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_core' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include/ -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_energy_core_atom.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_core' Making include_stamp in paw_hartree gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_hartree' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include/ -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_energy_hartree_atom.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_hartree' Making include_stamp in paw_comp_pot gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_pot' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_matrix_comp_pot.fh paw_pot_comp_data.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_pot' Making include_stamp in paw_mult gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_mult' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_mult_data.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_mult' Making include_stamp in paw_nonlocal gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_nonlocal' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_nonlocal' Making include_stamp in paw_density gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_density' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_density' Making include_stamp in paw_xc gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_xc' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_xc.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_xc' Making include_stamp in paw_force gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_force' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p paw_force_data.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_force' Making include_stamp in paw_Grsm_list gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_Grsm_list' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_Grsm_list' Making include_stamp in paw_psi gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_psi' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_psi' Making include_stamp in cpsd gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cpsd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cpsd' Making include_stamp in cgsd gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cgsd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../nwpwlib/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cgsd' Making include_stamp in cell_optimize gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cell_optimize' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cell_optimize' touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw' Making include_stamp in band gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in minimizer gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/minimizer' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/minimizer' Making include_stamp in structure gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/structure' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/structure' Making include_stamp in cpsd gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cpsd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cpsd' Making include_stamp in cell_optimize gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cell_optimize' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cell_optimize' Making include_stamp in kbpp gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/kbpp' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/kbpp' Making include_stamp in makepsi gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/makepsi' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/makepsi' Making include_stamp in lib gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in cpsp gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/cpsp' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/cpsp' Making include_stamp in ke gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/ke' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/ke' Making include_stamp in coulomb gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/coulomb' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/coulomb' Making include_stamp in electron gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/electron' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/electron' Making include_stamp in psi gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/psi' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/psi' Making include_stamp in hfx gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/hfx' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/hfx' Making include_stamp in Grsm_list gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/Grsm_list' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/Grsm_list' Making include_stamp in borbs gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/borbs' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/borbs' touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib' Making include_stamp in dplot gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/dplot' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/dplot' Making include_stamp in analysis gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in APC gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis/APC' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis/APC' touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis' touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band' Making include_stamp in ofpw gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in minimizer gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/minimizer' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../../nwpwlib/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/minimizer' Making include_stamp in cpsd gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/cpsd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/cpsd' Making include_stamp in lib gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in chi gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/chi' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/chi' Making include_stamp in electron gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/electron' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/electron' Making include_stamp in ke gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/ke' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/ke' Making include_stamp in WGC gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/WGC' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/WGC' touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib' touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw' touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/fft gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in pfft1.0 gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Making include_stamp in fftpack gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/fftpack' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/fftpack' Making include_stamp in pfft gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/pfft' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/pfft' touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0' Making include_stamp in pfftwrap gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfftwrap' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfftwrap' touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/python gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/python' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include/python3.11 -I/usr/local/include/python3.11 -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/python' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/analyz gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/analyz' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/analyz' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/nwmd gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwmd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p nwmd_constants.fh md_common.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwmd' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/cafe gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cafe' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cafe' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/space gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/space' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/space' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/drdy gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/drdy' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/drdy' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/vscf gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vscf' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vscf' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/qmmm gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmmm' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmmm' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/qmd gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p ../util/util_params.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmd' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/etrans gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/etrans' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/etrans' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/tce gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce' Parse error: invalid expression :1 /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I./include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Parse error: invalid expression :1 Making include_stamp in include gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/include' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/include' Making include_stamp in diis gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis' Making include_stamp in diis2 gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis2' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis2' Making include_stamp in gradients gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/gradients' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/gradients' Making include_stamp in ccsd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd' Making include_stamp in ccsd_lambda gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_lambda' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_lambda' Making include_stamp in eomccsd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd' Making include_stamp in ccsd_t gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_t' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_t' Making include_stamp in cr-eomccsd_t gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr-eomccsd_t' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr-eomccsd_t' Making include_stamp in lrh gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lrh' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lrh' Making include_stamp in emb gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/emb' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/emb' Making include_stamp in ccd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccd' Making include_stamp in lccd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccd' Making include_stamp in lccsd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccsd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccsd' Making include_stamp in qcisd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/qcisd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/qcisd' Making include_stamp in cc3 gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cc3' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cc3' Making include_stamp in mbpt1 gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt1' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt1' Making include_stamp in mbpt2 gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt2' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt2' Making include_stamp in mbpt3 gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt3' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt3' Making include_stamp in mbpt4 gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt4' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt4' Making include_stamp in cis gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cis' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cis' Making include_stamp in cisd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisd' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisd' Making include_stamp in cisdt gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdt' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdt' Making include_stamp in cisdtq gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdtq' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdtq' Making include_stamp in ccsd_act gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_act' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_act' Making include_stamp in eomccsd_act gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd_act' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd_act' Making include_stamp in cr_eomccsd_t_act gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr_eomccsd_t_act' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr_eomccsd_t_act' Making include_stamp in sort gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/sort' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/sort' Making include_stamp in ducc gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ducc' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ducc' Making include_stamp in ucc4 gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ucc4' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ucc4' Making include_stamp in ccsdt gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt' Making include_stamp in ccsdt_lambda gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt_lambda' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt_lambda' Making include_stamp in eomccsdt gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsdt' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsdt' Making include_stamp in ccsd_alpha gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_alpha' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_alpha' Making include_stamp in ccsd_beta gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_beta' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_beta' Making include_stamp in ccsd_yr gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_yr' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_yr' Making include_stamp in response gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/response' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/response' touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/bq gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' gmake[2]: 'include_stamp' is up to date. gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/mm gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mm' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p mm.fh mm_params.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mm' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/cons gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' gmake[2]: 'include_stamp' is up to date. gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/perfm gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' gmake[2]: 'include_stamp' is up to date. gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/dntmc gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dntmc' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dntmc' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/dangchang gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dangchang' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dangchang' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/ccca gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccca' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../basis -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccca' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/dimqm gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dimqm' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p dimqm.fh dimqm_constants.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dimqm' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/fcidump gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fcidump' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fcidump' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/gwmol gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gwmol' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I./ -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p ../nwdft/include/cdft.fh ../nwdft/grid/cgridfile.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gwmol' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/bsemol gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bsemol' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I./ -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies cp -p ../nwdft/include/cdft.fh ../nwdft/grid/cgridfile.fh ../nwdft/include/dft_scaleig.fh /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bsemol' Making include_stamp in /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/64to32blas gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/64to32blas' GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:28: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:28: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:28: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:28: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' touch include_stamp gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/64to32blas' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/include' Making libraries in basis gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/basis' Compiling basis.F... Compiling bas_input.F... Compiling bas_contrib.F... Compiling bas_checksum.F... Compiling basisP.F... Compiling bas_blas.F... bas_checksum.F:45:43: 44 | call checksum_update(ltob, bas_spherical(basis)) | 2 45 | call checksum_update(itob*ndbs_head, infbs_head(1,basis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling bas_blasP.F... Compiling bas_vec_info.F... basis.F:2081:62: 2057 | status = status .and. rtdb_put(rtdb,tmp,mt_int,1,ntagsin) | 2 ...... 2081 | status = status .and. rtdb_put(rtdb,tmp,mt_dbl,nexcf,excfin(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). basis.F:1125:39: 1125 | & rtdb, tmp, mt_dbl, nexcf, dbl_mb(mb_exndcf(1,basis))) | 1 ...... 2722 | if (rtdb_get(rtdb, 'basis:nbasis', MT_INT, 1, nbasis_rtdb)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/basis' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a basis.o bas_input.o bas_contrib.o bas_checksum.o basisP.o bas_blas.o bas_blasP.o bas_vec_info.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/basis' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/basis' Making libraries in geom gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/geom' Compiling geom.F... Compiling geom_input.F... Compiling geom_input2.F... Compiling geom_3d.F... Compiling geom_2d.F... Compiling geom_1d.F... Compiling geom_numcore.F... Compiling geom_checksum.F... Compiling geom_print_ecce.F... geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then | 2 ...... 107 | if(rtdb_get(rtdb, key, mt_int, num_elem, tagfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) geom_numcore.F:112:54: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then | 2 ...... 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling geom_freeze.F... Compiling geom_fragment.F... geom_freeze.F:54:49: 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then | 2 ...... 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling geom_getsym.F... Compiling geom_driver_utils.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/geom' geom_input.F:367:57: 253 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) | 2 ...... 367 | if (.not.rtdb_put(rtdb,'geom:istart',MT_INT,1,istart)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). geom_input.F:770:11: 730 | if (rtdb_get(rtdb, 'qcharge', MT_DBL, 1, qcharge)) then | 2 ...... 770 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom.F:1108:11: 1104 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) | 2 ...... 1108 | $ coords(1,1,geom)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). geom.F:604:11: 359 | if (rtdb_get(rtdb, 'geometry:ngeom', mt_int, 1, ngeom_rtdb)) | 2 ...... 604 | $ coords(1,1,geom)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). geom.F:2410:30: 2410 | geom_isbq = inp_compare(0,tag,'bq') | 1 ...... 3378 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling geom_hnd.F... geom_hnd.F:4619:12: 4618 | 120 DO 260 NR=1,N2 | 2 4619 | IK=IA(NR+1)+NR | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) geom_hnd.F:5053:40: 5053 | 20 if (parallel) call ga_brdcst(323, status, | 1 ...... 5132 | if (parallel) call ga_brdcst(32, a, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/geom' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/geom' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o geom_checksum.o geom_print_ecce.o geom_freeze.o geom_fragment.o geom_getsym.o geom_driver_utils.o geom_hnd.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/geom' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/geom' Making libraries in inp gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/inp' Compiling c_inp.c... Compiling hnd_rdfree.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/inp' Compiling inp.F... Compiling inp_irange.F... inp.F:27:19: 27 | data xback /'\\'/ ! Backslash ... note backslash for cpp | 1 Warning: Initialization string at (1) was truncated to fit the variable (1/2) Compiling inp_ilist.F... inp.F:1370:37: 1369 | do i = 1, 3*max_width+80+6 | 2 1370 | csave(i,save_level) = cdata(i) | 1 Warning: Array reference at (1) out of bounds (3158 > 1) in loop beginning at (2) inp.F:1373:37: 1372 | do i = 1, 9+4*max_field | 2 1373 | isave(i,save_level) = idata(i) | 1 Warning: Array reference at (1) out of bounds (2061 > 1) in loop beginning at (2) inp.F:1407:15: 1406 | do i = 1, 3*max_width+80+6 | 2 1407 | cdata(i) = csave(i,save_level) | 1 Warning: Array reference at (1) out of bounds (3158 > 1) in loop beginning at (2) inp.F:1410:15: 1409 | do i = 1, 9+4*max_field | 2 1410 | idata(i) = isave(i,save_level) | 1 Warning: Array reference at (1) out of bounds (2061 > 1) in loop beginning at (2) gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/inp' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/inp' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a c_inp.o hnd_rdfree.o inp.o inp_irange.o inp_ilist.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/inp' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/inp' Making libraries in input gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/input' Compiling input_parse.F... Compiling input_mem.F... Compiling memory_input.F... Compiling input_set.F... input_mem.F:66:33: 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) | 2 ...... 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). input_set.F:173:12: 170 | $ int_mb(i_values)) | 2 ...... 173 | $ dbl_mb(i_values)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling input_title.F... Compiling get_inp_file.F... Compiling memory_def.F... Compiling speech_input.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/input' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwctask.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwctask.a input_parse.o input_mem.o memory_input.o input_set.o input_title.o get_inp_file.o memory_def.o speech_input.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwctask.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwctask.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwctask.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/input' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/input' Making libraries in pstat gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/pstat' Compiling pstat_init.F... Compiling pstat_term.F... Compiling pstat_alloc.F... Compiling pstat_on.F... Compiling pstat_off.F... Compiling pstat_pr_all.F... Compiling pstat_free.F... Compiling pstat_pr_han.F... Compiling pstat_pr_det.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/pstat' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a pstat_init.o pstat_term.o pstat_alloc.o pstat_on.o pstat_off.o pstat_pr_all.o pstat_free.o pstat_pr_han.o pstat_pr_det.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/pstat' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/pstat' Making libraries in rtdb gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb' Making all in hdbm gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb/hdbm' Compiling rtdb_f2c.c... Compiling rtdb.c... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb/hdbm' Compiling rtdb_seq.c... Compiling context.c... Compiling context_f2c.c... context_f2c.c:68:35: warning: passing 'const char *' to parameter of type 'char *' discards qualifiers [-Wincompatible-pointer-types-discards-qualifiers] 68 | int status = string_to_fortchar(string, len, tmp); | ^~~~~~ context_f2c.c:39:37: note: passing argument to parameter 'f' here 39 | static int string_to_fortchar(char *f, int flen, char *buf) | ^ 1 warning generated. gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb' Compiling hdbm.c... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb/hdbm' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb/hdbm' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a hdbm.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb/hdbm' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb/hdbm' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a rtdb_f2c.o rtdb.o rtdb_seq.o context.o context_f2c.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rtdb' Making libraries in task gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/task' Compiling task_energy.F... Compiling task_gradient.F... Compiling task_optimize.F... Compiling task_freq.F... Compiling task_hessian.F... Compiling task_dynamics.F... Compiling task_thermo.F... task_gradient.F:560:50: 320 | $ numerical)) numerical = .false. | 2 ...... 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_gradient.F:66:57: 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 ...... 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_energy.F:68:57: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 ...... 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_energy.F:151:57: 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) | 1 ...... 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) task_energy.F:160:58: 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 ...... 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) task_energy.F:163:59: 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) | 1 ...... 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling task_et.F... task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling task_save_state.F... Compiling task.F... task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) | 2 ...... 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_hessian.F:247:53: 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) | 2 ...... 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_et.F:46:57: 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) | 2 ...... 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling task_input.F... Compiling task_shell_input.F... Compiling task_num_grad.F... Compiling task_vscf.F... task_optimize.F:145:55: 87 | if (.not. rtdb_get(rtdb, 'opt:driver', mt_log, 1, ousedriver)) | 2 ...... 145 | $ rtdb_get(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_optimize.F:169:63: 125 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 169 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling task_property.F... task.F:193:50: 193 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) | 1 ...... 603 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling task_dntmc.F... Compiling task_bsse.F... Compiling task_jefftce.F... task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling task_ncc.F... Compiling task_rfcf.F... task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) | 2 ...... 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_vscf.F:156:58: 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling task_gwmol.F... Compiling task_bsemol.F... task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) | 2 ...... 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_num_grad.F:506:58: 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) | 2 ...... 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling task_aoints.F... Compiling task_nadtrc.F... task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 2 ...... 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_gwmol.F:131:58: 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_bsemol.F:80:53: 72 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 2 ...... 80 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_bsemol.F:129:58: 39 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 129 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_nadtrc.F:48:58: 28 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 48 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_aoints.F:111:58: 41 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 111 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_bsse.F:454:51: 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) | 2 ...... 454 | if (.not. rtdb_put(rtdb,'charge',mt_dbl,1,charge)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). task_bsse.F:589:49: 424 | if (.not. rtdb_get(rtdb,'bsse:first_j',mt_log,1,first_j)) | 2 ...... 589 | if (.not.rtdb_get( rtdb, ctmp, mt_int, 1, natoms)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_bsse.F:552:53: 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) | 2 ...... 552 | if (.not. rtdb_put( rtdb, ctmp, mt_int, nmon, mon_atm )) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) task_bsse.F:556:62: 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) | 2 ...... 556 | if (.not. rtdb_put( rtdb, ctmp, mt_int,mx_atm*mx_atm, mon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) task_bsse.F:564:53: 439 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) | 2 ...... 564 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/task' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwctask.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwctask.a task_energy.o task_gradient.o task_optimize.o task_freq.o task_hessian.o task_dynamics.o task_thermo.o task_et.o task_save_state.o task.o task_input.o task_shell_input.o task_num_grad.o task_vscf.o task_property.o task_dntmc.o task_bsse.o task_jefftce.o task_ncc.o task_rfcf.o task_gwmol.o task_bsemol.o task_aoints.o task_nadtrc.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwctask.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwctask.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/task' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/task' Making libraries in symmetry gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/symmetry' Compiling dosymops.F... Compiling gensym.f... Compiling gensym_extra.F... Compiling sym_vec_sym.F... Compiling ludcmp.F... Compiling mprint.f... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then | ^ Warning: 'lgth' is used uninitialized [-Wuninitialized] gensym_extra.F:32:22: 32 | integer iop,lgth,unitf,print_level,i,j | ^ note: 'lgth' was declared here Compiling opprint.f... Compiling sym_put_geom.F... Compiling spgen.F... Compiling sym_map.F... Compiling sym_nwc.F... Compiling sym_apply_op.F... Compiling sym_get_cart.F... Compiling sym_grp_name.F... Compiling sym_ap_cart.F... Compiling sym_cent_map.F... Compiling sym_num_ops.F... Compiling sym_ops_get.F... Compiling sym_op_get.F... Compiling sym_pr_all.F... Compiling sym_geom_prj.F... Compiling cross_prod.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... Compiling deter3.F... Compiling sym_op_clsfy.F... Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... Compiling sym_op_type.F... Compiling sym_char_tab.F... Compiling sym_pr_ctab.F... Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... Compiling wrcell.F... Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... Compiling sym_mol.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/symmetry' sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') | 2 324 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling sym_sym.F... Compiling sym_mo_ap_op.F... Compiling sym_bas_op.F... Compiling sym_bs_ir_id.F... Compiling sym_sh_pair.F... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/symmetry' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/symmetry' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a dosymops.o gensym.o gensym_extra.o sym_vec_sym.o ludcmp.o mprint.o opprint.o sym_put_geom.o spgen.o sym_map.o sym_nwc.o sym_apply_op.o sym_get_cart.o sym_grp_name.o sym_ap_cart.o sym_cent_map.o sym_num_ops.o sym_ops_get.o sym_op_get.o sym_pr_all.o sym_geom_prj.o cross_prod.o sym_op_cname.o sym_pr_ops.o deter3.o sym_op_clsfy.o sym_tr_bs_op.o sym_bs_irrep.o sym_op_type.o sym_char_tab.o sym_pr_ctab.o sym_inv_op.o sym_mo_adapt.o sym_g_sym.o wrcell.o dctr.o sym_irrepname.o sym_abelian.o sym_mol.o sym_sym.o sym_mo_ap_op.o sym_bas_op.o sym_bs_ir_id.o sym_sh_pair.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/symmetry' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/symmetry' Making libraries in util gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util' Compiling output.f... Compiling errquit.F... Compiling ffflush.F... Compiling print_center.F... Compiling util_flush.F... Compiling util_sgroup.F... Compiling util_host.c... Compiling util_date.c... Compiling input_echo.F... Compiling util_transpose.F... Compiling ga_iter_diag.F... Compiling ga_maxelt.F... Compiling nga_idamax.F... Compiling ga_pcg_min.F... Compiling line_search.F... Compiling ga_orth_vec.F... Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... Compiling ga_it_proj.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) | 2 ...... 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) | 2 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ga_screen.F... Compiling ga_get_diag.F... Compiling fortchar.c... Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... Compiling two_ind_trn.F... Compiling util_pname.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) | 2 ...... 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling sread.F... Compiling swrite.F... Compiling banner.f... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) | 1 ...... 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). Compiling util_print.F... cp util_v_stub.F util_version.F Compiling util_module_avail.F... Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... Compiling util_nwchem_srcdir.F... Compiling utilc_nwchem_srcdir.c... Compiling utilc_mpic2f.c... Compiling util_mpic2f.F... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... Compiling ma_solve.F... Compiling ga_local_mdot.F... Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... Compiling ga_trace_dg.F... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) | 2 ...... 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling lcopy.f... Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... Compiling util_file_unlink.c... Compiling util_system.c... Compiling util_sleep.c... Compiling util_rtdb_state.F... Compiling ecce_print.c... Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.F... Compiling util_getarg.F... Compiling util_nwchemrc.F... Compiling util_md.F... Compiling util_md_c.c... Compiling util_md_sockets.c... Compiling dgewr.F... Compiling atoi.F... util_file_copy.c:74:22: warning: unused variable 'msgnread' [-Wunused-variable] 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ util_file_copy.c:74:34: warning: unused variable 'msgbuf' [-Wunused-variable] 74 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~ 2 warnings generated. Compiling indint.F... Compiling util_wall_remain.c... Compiling ga_normf.F... Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') | 2 ...... 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) util_md.F:184:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') | 2 ...... 184 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) util_md.F:257:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') | 2 ...... 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) util_md.F:323:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') | 2 ...... 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling moeig_read.F... Compiling util_debug.c... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) | 2 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling util_erf.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling util_cflush.c... bgj.F:399:60: 69 | & 1, itype)) then | 2 ...... 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling util_ascii_plot.F... Compiling util_length_scale.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status | 2 68 | if (ok .eq. 1) then 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ga_it2.F... Compiling ga_lkain_ext.F... Compiling ma_print.F... Compiling freeze_input.F... Compiling ga_extra.F... Compiling util_test.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) | 2 ...... 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling util_ga_test.F... Compiling util.c... Compiling util_patch_test.F... Compiling util_ndim_test.F... Compiling util_perf_test.F... Compiling util_test_lu.F... Compiling util_test_eig.F... Compiling util_dra_test.F... Compiling util_eaf_test.F... Compiling util_sf_test.F... Compiling ga_lkain_2cpl3.F... Compiling util_io.F... Compiling util_xyz.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) | 1 ...... 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:629:38: 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) | 1 ...... 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:649:33: 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) | 1 ...... 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:785:60: 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) | 1 ...... 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:821:24: 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, | 1 ...... 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:822:25: 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, | 1 ...... 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_patch_test.F:403:36: 403 | call ga_matmul_patch('n','n', 1d0, 0d0, | 1 ...... 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). util_patch_test.F:403:41: 403 | call ga_matmul_patch('n','n', 1d0, 0d0, | 1 ...... 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) | 2 ...... 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_it2.F:993:51: 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) | 2 ...... 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_it2.F:994:32: 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) | 2 ...... 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_it2.F:1022:36: 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, | 2 ...... 1022 | call ga_add_patch( zc(isub), g_y, 1, n, isub, isub, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_it2.F:1039:35: 923 | call ga_scale(g_delta, mone) | 2 ...... 1039 | call ga_scale(g_delta, trust/rmax) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_it2.F:124:53: 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) | 1 ...... 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) ga_it2.F:126:53: 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) | 1 ...... 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) ga_it2.F:1286:55: 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol | 2 ...... 1286 | if (.not.rtdb_get(rtdb,'solver:restart',mt_int,1,restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). ga_it2.F:189:41: 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) | 1 ...... 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) ga_it2.F:1324:60: 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) | 2 ...... 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling util_ma.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) | 1 ...... 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). util_dra_test.F:162:18: 162 | call ga_add(1, g_a, -1, g_b, g_b) | 1 ...... 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). util_dra_test.F:162:26: 162 | call ga_add(1, g_a, -1, g_b, g_b) | 1 ...... 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), | 2 ...... 371 | ierr = eaf_write(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). util_eaf_test.F:371:38: 191 | $ buf(1), buf_sz)) | 2 ...... 371 | ierr = eaf_write(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). util_eaf_test.F:387:29: 219 | $ DMAP(iter), | 2 ...... 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). util_eaf_test.F:387:37: 220 | $ buf2(1), buf_sz)) | 2 ...... 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling util_dgeev.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) | 2 ...... 111 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). ga_lkain_2cpl3.F:1259:22: 347 | if (odebug) call ga_print(g_a) | 2 ...... 1259 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ga_lkain_2cpl3.F:1275:22: 347 | if (odebug) call ga_print(g_a) | 2 ...... 1275 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ga_lkain_2cpl3.F:1301:22: 347 | if (odebug) call ga_print(g_a) | 2 ...... 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling util_nwsort.F... Compiling util_mygabcast.c... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then | ^ Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] ga_lkain_2cpl3.F:602:20: 602 | logical debug1 | ^ note: 'debug1' was declared here util.c:220:6: warning: variable 'offset1' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 220 | if(j==0){ | ^~~~ util.c:224:11: note: uninitialized use occurs here 224 | idx1 -= offset1; | ^~~~~~~ util.c:220:3: note: remove the 'if' if its condition is always true 220 | if(j==0){ | ^~~~~~~~ util.c:215:30: note: initialize the variable 'offset1' to silence this warning 215 | Integer idx1, idx2, offset1, offset2; | ^ | = 0 util.c:220:6: warning: variable 'offset2' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 220 | if(j==0){ | ^~~~ util.c:225:11: note: uninitialized use occurs here 225 | idx2 -= offset2; | ^~~~~~~ util.c:220:3: note: remove the 'if' if its condition is always true 220 | if(j==0){ | ^~~~~~~~ util.c:215:39: note: initialize the variable 'offset2' to silence this warning 215 | Integer idx1, idx2, offset1, offset2; | ^ | = 0 util.c:309:6: warning: variable 'offset1' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 309 | if(j==0){ | ^~~~ util.c:312:11: note: uninitialized use occurs here 312 | idx1 -= offset1; | ^~~~~~~ util.c:309:3: note: remove the 'if' if its condition is always true 309 | if(j==0){ | ^~~~~~~~ util.c:304:24: note: initialize the variable 'offset1' to silence this warning 304 | Integer idx1, offset1; | ^ | = 0 3 warnings generated. ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) | 2 ...... 52 | call ga_get(g_a, i, i, j, j, znumber, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ga_extra.F:54:46: 46 | call ga_put(g_a,i, i, j, j, number, 1) | 2 ...... 54 | call ga_put(g_a,i, i, j, j, znumber, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util_getppn.c... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) | 1 ...... 1560 | call ga_get(g_a, 1, n, 1, n, b, n) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). util_ga_test.F:1232:52: 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) | 1 ...... 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). util_ga_test.F:891:52: 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) | 1 ...... 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:891:68: 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) | 1 ...... 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:975:25: 975 | call ga_scale(g_a, factor) | 1 ...... 1818 | call ga_scale(g_a, 0.123) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:1012:29: 1012 | call ga_gather(g_a, v, iv, jv, m) | 1 ...... 1870 | call ga_gather(g_a, v, iv, jv, m) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:1044:30: 1044 | call ga_scatter(g_a, v, iv, jv, m) | 1 ...... 1903 | call ga_scatter(g_a, v, iv, jv, m) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:1078:18: 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) | 1 ...... 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:1078:38: 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) | 1 ...... 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). Compiling util_units.F... Compiling util_align.F... Compiling util_intrsc2008.F... ./util_scalapack_info.bash Compiling util_fadvise.c... Compiling ga_conjg.F... Compiling nwmolden.F... Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... Compiling util_strips.F... Compiling util_poltensor.F... Compiling util_mygop.F... Compiling util_isnan.c... Compiling util_blasthreads.F... Compiling util_gpu_affinity.F... Compiling util_scalapack.F... Compiling util_norm2.F... Compiling util_dpofa.F... Compiling util_dgedi.F... Compiling util_checkmpirun.c... Compiling linux_cpu.c... Compiling linux_shift.F... Compiling linux_random.c... Compiling erfc.c... Compiling linux_printaff.c... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util' Making all in md5 gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util/md5' Compiling util_version.F... Compiling util_scalapack_info.F... Compiling md5wrap.c... Compiling md5.c... /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies md5wrap.c:61:25: warning: passing 'const void *' to parameter of type 'unsigned char *' discards qualifiers [-Wincompatible-pointer-types-discards-qualifiers] 61 | MD5Update(&context, buf, (unsigned int) len); | ^~~ ./md5.h:38:43: note: passing argument to parameter here 38 | void MD5Update (MD5_CTX *, unsigned char *, unsigned int); | ^ md5wrap.c:109:13: warning: unused function 'checksum_string_to_sum' [-Wunused-function] 109 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ 2 warnings generated. gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util/md5' ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') | 1 Warning: Missing actual argument for argument '_formal_8' at (1) ga_lkain_2cpl3_ext.F:5297:72: 5297 | call errquit('getdiffs_Az1z1: failed nsub lt 6') | 1 Warning: Missing actual argument for argument '_formal_8' at (1) ga_lkain_2cpl3_ext.F:2495:44: 2495 | call ga_get(g_xr1,1,n2,ivec,ivec,dbl_mb(k_x),1) | 1 ...... 5811 | call ga_get(g_b,i,i,1,nvec,dcpl_mb(k_z),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_lkain_2cpl3_ext.F:2363:53: 2363 | call ga_put(g_Ax1,idat ,idat ,ivec1,ivec1,val_re,1) | 1 ...... 6197 | call ga_put(g_a,i,i,j,j,number,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_lkain_2cpl3_ext.F:6128:27: 5698 | call ga_add_patch(one_cmplx,g_zr1,1,n1,1,nvec, | 2 ...... 6128 | call ga_add_patch(one,g_xr1 ,m1,m2,1,nvec, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_lkain_2cpl3_ext.F:6129:27: 5699 | $ one_cmplx,g_z1 ,1,n1,p1,p2, | 2 ...... 6129 | $ one,g_x(ipm),1 ,n ,1,nvec, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ga_lkain_2cpl3_ext.F:123:34: 107 | & converge_precond)) | 2 ...... 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling ga_matpow.F... Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling util_pack.F... Compiling dabssum.F... Compiling dabsmax.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) | 2 ...... 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a Compiling dfill.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util/md5' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util/md5' Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... Compiling ga_orthog.F... Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.f... Compiling stpr_sjacobi.F... Compiling util_memcpy.c... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev | ^ Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] ga_it_lsolve.F:77:40: 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here Compiling ga_accback.c... Compiling ga_asymmetr.c... Compiling util_gnxtval.c... Compiling nxtask.F... Compiling util_mirror.F... Compiling ga_copy_dz.F... Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... nxtask.F:125:72: 125 | end | ^ Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] nxtask.F:36:30: 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here Compiling util_talker.c... Compiling icopy.f... Compiling dsum.f... Compiling dgefa.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) | 1 ...... 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling zsum.f... dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) | ^ Warning: 'b2' may be used uninitialized [-Wmaybe-uninitialized] dgami.f:327:33: 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH | ^ note: 'b2' was declared here dgami.f:937:10: 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', | ^ Warning: 'i' may be used uninitialized [-Wmaybe-uninitialized] dgami.f:932:9: 932 | I = NOS + 1 - II | ^ note: 'i' was declared here util_rsg.f:102:16: 102 | if (e2(m) .le. c) go to 120 | ^ Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] util_rsg.f:42:26: 42 | double precision b,c,f,g,h,p,r,s,t,util_epslon,util_pythag | ^ note: 'c' was declared here util_rsg.f:143:72: 143 | d(l) = h | ^ Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] util_rsg.f:42:24: 42 | double precision b,c,f,g,h,p,r,s,t,util_epslon,util_pythag | ^ note: 'b' was declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a output.o errquit.o ffflush.o print_center.o util_flush.o util_sgroup.o util_host.o util_date.o input_echo.o util_transpose.o ga_iter_diag.o ga_maxelt.o nga_idamax.o ga_pcg_min.o line_search.o ga_orth_vec.o ga_ran_fill.o ga_mix.o ga_list.o ga_it_proj.o ga_screen.o ga_get_diag.o fortchar.o seq_output.o ga_mat2col.o util_ch_brd.o two_ind_trn.o util_pname.o sread.o swrite.o banner.o util_print.o util_module_avail.o util_version.o util_nwchem_version.o util_ga_version.o util_nwchem_paper.o util_nwchem_srcdir.o utilc_nwchem_srcdir.o utilc_mpic2f.o util_mpic2f.o mk_fit_xf.o int_2c_ga.o ma_solve.o ga_local_mdot.o util_cpusec.o util_wallsec.o gather.o scatter.o ga_trace_dg.o lcopy.o util_legal.o util_file_name.o util_io_unit.o util_speak.o util_rtdb_speak.o util_file_copy.o util_file_unlink.o util_system.o util_sleep.o util_rtdb_state.o ecce_print.o util_random.o util_job.o util_getenv.o util_getarg.o util_nwchemrc.o util_md.o util_md_c.o util_md_sockets.o dgewr.o atoi.o indint.o util_wall_remain.o ga_normf.o corr_mk_ref.o nw_inp_from_file.o bgj.o movecs_ecce.o get_density.o moeig_read.o util_file_copy.o util_debug.o util_erf.o util_cflush.o util_ascii_plot.o util_length_scale.o ga_it2.o ga_lkain_ext.o ma_print.o freeze_input.o ga_extra.o util_test.o util_ga_test.o util.o util_patch_test.o util_ndim_test.o util_perf_test.o util_test_lu.o util_test_eig.o util_dra_test.o util_eaf_test.o util_sf_test.o ga_lkain_2cpl3.o util_io.o util_xyz.o util_ma.o util_mpinap.o ga_lkain_2cpl3_ext.o util_dgeev.o util_nwsort.o util_mygabcast.o util_getppn.o util_units.o util_align.o util_intrsc2008.o util_fadvise.o util_scalapack_info.o ga_conjg.o nwmolden.o ao_1prdm_read.o ao_1prdm_write.o util_strips.o util_poltensor.o util_mygop.o util_isnan.o util_blasthreads.o util_gpu_affinity.o util_scalapack.o util_norm2.o util_dpofa.o util_dgedi.o util_checkmpirun.o linux_cpu.o linux_shift.o linux_random.o erfc.o linux_printaff.o ga_matpow.o util_pack.o dabssum.o dabsmax.o dfill.o ifill.o mabyte_fill.o zfill.o ga_it_lsolve.o ga_it_orth.o ga_orthog.o idamin.o util_jacobi.o util_rsg.o stpr_sjacobi.o util_memcpy.o ga_accback.o ga_asymmetr.o util_gnxtval.o nxtask.o util_mirror.o ga_copy_dz.o dgami.o util_eri_cholesky.o util_test_cholesky.o util_sillysort.o util_talker.o icopy.o dsum.o dgefa.o zsum.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwcutil.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/util' Making libraries in perfm gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' Compiling perfm_start.F... Compiling perfm_end.F... Compiling perfm_flop.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' Compiling dist.c... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libperfm.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libperfm.a perfm_start.o perfm_end.o perfm_flop.o dist.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libperfm.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libperfm.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libperfm.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' Making libraries in bq gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' Compiling bq_input.F... Compiling bq_data.F... Compiling bq_rtdb.F... Compiling bq_main.F... Compiling bq_force.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: 102 | if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent)) | 2 ...... 109 | if(.not. rtdb_put(irtdb,tag,mt_dbl,3*ncent,dbl_mb(i_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). bq_input.F:49:56: 49 | if (.not. rtdb_get(rtdb, 'bq:max_nbq', mt_int, 1, max_nbq)) | 1 ...... 523 | & mt_dbl,ncenter_tmp,charge)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libbq.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libbq.a bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libbq.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libbq.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libbq.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' Making libraries in cons gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' Compiling cons_input.F... Compiling cons.F... Compiling cons_utils.F... Compiling cons_springs.F... Compiling cons_rtdb.F... Compiling cons_data.F... cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then | 2 ...... 1041 | > mt_dbl,nc,dbl_mb(i_tmp_k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cons_rtdb.F:31:41: 25 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) | 2 ...... 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cons.F:564:20: 564 | > mt_int,1,nfa) | 1 ...... 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) | 2 ...... 184 | if(rtdb_get(rtdb, 'cons:simulate', mt_log, 1, status)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcons.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcons.a cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcons.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcons.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcons.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' Making libraries in peigs_comm gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/peigs_comm' Compiling mxbrod.F... Compiling mxcombv1.F... Compiling mxsubs.F... Compiling sum.F... Compiling maxx.F... Compiling peigs_dgop.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/peigs_comm' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpeigs_comm.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpeigs_comm.a mxbrod.o mxcombv1.o mxsubs.o sum.o maxx.o peigs_dgop.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpeigs_comm.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpeigs_comm.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpeigs_comm.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/peigs_comm' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/peigs_comm' Making libraries in NWints gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints' Compiling intgrl_input.F... Making all in simint gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint' Making all in module gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/module' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/module' Compiling nwcsim_module.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/module' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/module' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a nwcsim_module.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/module' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/module' Making all in source gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/source' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/source' Compiling nwcsim_facef90.F... Compiling nwcsim_hf2.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/source' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/source' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a nwcsim_facef90.o nwcsim_hf2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/source' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint/source' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/simint' Making all in api gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/api' Compiling cando_sp.F... cando_sp.F:294:0: 294 | #define USE_TEXAS Warning: "USE_TEXAS" redefined :14:0: note: this is the location of the previous definition Compiling exact_mem.F... Compiling exactd_mem.F... Compiling int_1cg.F... Compiling int_1e3ov.F... Compiling int_1estv.F... Compiling int_2e2c.F... Compiling int_2e3c.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS Warning: "USE_TEXAS" redefined :14:0: note: this is the location of the previous definition Compiling int_acc.F... Compiling int_canon.F... Compiling int_chk_init.F... Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... Compiling int_l1e3ov.F... Compiling int_l1eall.F... Compiling int_l1eh1.F... Compiling int_l1eke.F... Compiling int_l1eov.F... Compiling int_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... Compiling int_mpolel.F... Compiling int_mpole.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then | 1 ...... 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling int_nint.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) | 2 ...... 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_pgen1e.F... Compiling int_projpole.F... Compiling int_term.F... Compiling intd_1eh1.F... Compiling intd_1eov.F... Compiling intd_1eke.F... Compiling int_1er.F... Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... Compiling intd_init.F... Compiling intd_1e3ov.F... Compiling intbd_init4c.F... Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) | 1 ...... 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) intd_2e4c.F:286:21: 286 | call ycopy(3,0.0d00,0,roff,1) | 1 ...... 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) intd_2e4c.F:307:31: 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) | 1 ...... 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) | 2 ...... 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) intbd_2e4c.F:293:32: 227 | call ycopy (numint,eri,1,scr,1) | 2 ...... 293 | call ycopy((3*nint_s),0.0d00,0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intdd_1eh1.F... Compiling intdd_1eov.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) | 1 ...... 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) | 2 ...... 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling intdd_2e2c.F... Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... Compiling intp_1eov.F... Compiling intp_1epe.F... Compiling intp_2e2c.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) | 2 ...... 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling intp_2e3c.F... Compiling intp_mpole.F... Compiling intp_1e1cpe.F... Compiling intp_2e3ct.F... Compiling intp_mpolel.F... Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... Compiling intpd_1eov.F... Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... Compiling intso_1e.F... Compiling intd_1eso.F... Compiling int_1epvpe.F... Compiling int_1epxvpe.F... Compiling int_vstat1e.F... Compiling intdd_1eecp1.F... Compiling int_1eelec.F... Compiling int_giaoh01.F... Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... Compiling int_giaotv10.F... Compiling int_giaobq10.F... Compiling int_giao_2e.F... Compiling int_pso.F... Compiling int_dso.F... Compiling int_ops.F... Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... Compiling int_angmom.F... Compiling int_giaos100.F... Compiling cosmo_screen.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/api' Compiling int_hf1sp.F... Compiling int_l2e4c.F... int_hf1sp.F:597:56: 597 | c:tex-10 & (x$|$z) & (y$|$x) & 10 $\rightarrow$ 8 \\ Warning: backslash and newline separated by space Compiling intb_init4c.F... Compiling intb_2e4c.F... Compiling int_2e4c.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/api' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/api' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a cando_sp.o exact_mem.o exactd_mem.o int_1cg.o int_1e3ov.o int_1estv.o int_2e2c.o int_2e3c.o int_acc.o int_canon.o int_chk_init.o int_chk_sh.o int_func_c.o int_init.o int_l1e3ov.o int_l1eall.o int_l1eh1.o int_l1eke.o int_l1eov.o int_l1epe.o int_l2e2c.o int_l2e3c.o int_lgen1e.o int_mem.o int_mpolel.o int_mpole.o int_nint.o int_pgen1e.o int_projpole.o int_term.o intd_1eh1.o intd_1eov.o intd_1eke.o int_1er.o intd_2e2c.o intd_2e3c.o intd_2e4c.o intd_init.o intd_1e3ov.o intbd_init4c.o intbd_2e4c.o intbdd_init4c.o intbdd_2e4c.o intd_mpolel.o intdd_1eh1.o intdd_1eov.o intdd_2e2c.o intdd_2e4c.o intdd_2e3c.o intdd_init.o intp_1eke.o intp_1eov.o intp_1epe.o intp_2e2c.o intp_2e3c.o intp_mpole.o intp_1e1cpe.o intp_2e3ct.o intp_mpolel.o intp_txyz.o intpd_1e1cpe.o intpd_1eke.o intpd_1eov.o intpd_1epe.o intpd_2e2c.o intpd_2e3c.o intpd_2e3ct.o intpd_mpolel.o intso_1e.o intd_1eso.o int_1epvpe.o int_1epxvpe.o int_vstat1e.o intdd_1eecp1.o int_1eelec.o int_giaoh01.o int_giaoh11.o int_giaol10.o int_giaos10.o int_giaotv10.o int_giaobq10.o int_giao_2e.o int_pso.o int_dso.o int_ops.o intd_1epot.o intd_1epot_cosmo.o int_veloc.o int_angmom.o int_giaos100.o cosmo_screen.o int_hf1sp.o int_l2e4c.o intb_init4c.o intb_2e4c.o int_2e4c.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/api' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/api' Making all in int gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/int' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/int' Compiling hf3PEabc.F... Compiling hf3mkr.f... Compiling hf3pot.F... Compiling defNxyz.F... Compiling getNxyz.F... Compiling matchNxyz.F... Compiling hf1.F... Compiling hf1mke3.f... Compiling hf1mkr.f... Compiling hf1set3.F... Compiling hf2.F... Compiling hf2mkr.F... Compiling hf2oi.f... Compiling hf3OIs.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod | ^ Warning: 'npp' may be used uninitialized [-Wmaybe-uninitialized] hf1.F:31:25: 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here Compiling hfabc.f... Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... Compiling hfmke.F... Compiling hfmkr.F... Compiling hfnai.f... Compiling hfset.F... Compiling igamma.F... Compiling hf_print.f... Compiling hfreord_pq.f... Compiling hf1_tran.F... Compiling hf1_er.F... Compiling hfnai_er.F... Compiling case_impl.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/int' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/int' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a hf3PEabc.o hf3mkr.o hf3pot.o defNxyz.o getNxyz.o matchNxyz.o hf1.o hf1mke3.o hf1mkr.o hf1set3.o hf2.o hf2mkr.o hf2oi.o hf3OIs.o hfabc.o hfctr3.o hferi.o hferi_gen.o hfkei.o hfmke.o hfmkr.o hfnai.o hfset.o igamma.o hf_print.o hfreord_pq.o hf1_tran.o hf1_er.o hfnai_er.o case_impl.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/int' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/int' Making all in auxil gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/auxil' Compiling do_chk_sum.F... Compiling intb_chk_sum.F... Compiling xlmcoeff.F... Compiling xlm_norm.F... Compiling int_spcart2.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/auxil' intb_chk_sum.F:129:21: 72 | if (rtdb_get(rtdb,'intcsum:b2e4cprint',MT_LOG,1,dumm69)) then | 2 ...... 129 | & MT_INT,1,int_tmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_norm.F... Compiling nmcoef.F... Compiling int_norm_2c.F... Compiling int_chk_sum.F... Compiling int_spcart.F... Compiling nmcoef2c.F... int_spcart.F:824:39: 824 | call ycopy((ndima*(2*ls+1)*ngls),0.0d00,0,blockout,1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:935:45: 935 | call ycopy((ndima*ndimb*(2*ls+1)*ngls),0.0d00,0,blockout,1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:704:39: 704 | call ycopy((ndima*(2*ls+1)*ngls),0.0d00,0,blockout,1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:3050:27: 3050 | call ycopy((ni*nj),0.0d00,0,dbl_mb(k_slice),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:324:29: 324 | call ycopy((ld2s*ld2s),0.0d00,0,dbl_mb(k_ov),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:328:33: 328 | call ycopy((ld2s*(2*ld+1)),0.0d00,0,dbl_mb(k_scr),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:3155:20: 3155 | call ycopy (3,0.0d00,0,xyz,1) ! do it at the origin | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:3186:26: 3186 | call ycopy(scr_size,0.0d00,0,dbl_mb(k_scr),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:3191:33: 3191 | call ycopy((rankov*rankov),0.0d00,0,overlap,1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:414:34: 414 | call ycopy ((2*Ld+1)*(Ld+1),0.0d00,0,cart_scale,1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:79:27: 79 | call ycopy(size_sp2c,0.0d00,0,dbl_mb(k_sp2c),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:113:30: 113 | call ycopy(l_block_size,0.0d00,0,dbl_mb(k_sp2c_cmp),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:121:30: 121 | call ycopy(l_block_size,0.0d00,0,dbl_mb(k_invsp2c_cmp),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:130:43: 130 | call ycopy(((2*lmaxin+1)*(lmaxin+1)),0.0d00,0, | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) int_spcart.F:3113:29: 3113 | call ycopy((ni*nj),0.0d00,0,dbl_mb(k_slice),1) | 1 ...... 3694 | call ycopy(dimijk,scr,1,buf,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/auxil' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/auxil' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a do_chk_sum.o intb_chk_sum.o xlmcoeff.o xlm_norm.o int_spcart2.o int_norm.o nmcoef.o int_norm_2c.o int_chk_sum.o int_spcart.o nmcoef2c.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/auxil' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/auxil' Making all in ints_sp gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ints_sp' Compiling sp1111.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ints_sp' Compiling genr70.F... Compiling init70.F... Compiling qout70.F... Compiling sinfo.F... Compiling sp0000.F... Compiling sp0001.F... Compiling sp0011.F... Compiling sp0101.F... Compiling sp0111.F... Compiling tabgen.f... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ints_sp' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ints_sp' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a sp1111.o genr70.o init70.o qout70.o sinfo.o sp0000.o sp0001.o sp0011.o sp0101.o sp0111.o tabgen.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ints_sp' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ints_sp' Making all in deriv gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/deriv' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/deriv' Compiling hf1d.F... Compiling hf2d.F... Compiling hfd2oi.f... hf1d.F:50:38: 50 | & O2I,KEI,NAI,canAB,dryrun,W0,maxW0, | 1 Warning: Rank mismatch in argument 'w0' at (1) (rank-1 and scalar) Compiling hfderi.F... Compiling hfdkei.F... Compiling hfdnai.f... Compiling hfefi.f... Compiling hf2d_2a.F... Compiling hf2d_2b.F... Compiling hf2d_2a2b.F... Compiling hf2d_3a.F... Compiling hf2d_3a2b.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... Compiling hf2PRtoAB.f... Compiling hf2QStoCD.f... Compiling hfd3oi.F... Compiling hf1d_cosmo.F... hfderi.F:246:16: 246 | if( kl.gt.ij ) go to 480 | ^ Warning: 'ij' may be used uninitialized [-Wmaybe-uninitialized] hfderi.F:120:15: 120 | ij = (ma*(ma-1))/2 + mb | ^ note: 'ij' was declared here gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/deriv' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/deriv' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a hf1d.o hf2d.o hfd2oi.o hfderi.o hfdkei.o hfdnai.o hfefi.o hf2d_2a.o hf2d_2b.o hf2d_2a2b.o hf2d_3a.o hf2d_3a2b.o hf2d_all.o hf1PRtoAB.o hf2PRtoAB.o hf2QStoCD.o hfd3oi.o hf1d_cosmo.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/deriv' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/deriv' Making all in texas gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/texas' Compiling abcd.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/texas' Compiling texas_face.F... Compiling texas_hf.F... Compiling big_service.F... Compiling getmem.F... Compiling amshift.F... Compiling assemblx.F... Compiling spec_block.F... big_service.F:805:72: 805 | s=zero | ^ Warning: 'zero' is used uninitialized [-Wuninitialized] big_service.F:805:12: 805 | s=zero | ^ note: 'zero' was declared here Compiling cshneg.f... texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:485:72: 485 | * bl(iqorder),ngcont) | 1 Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:485:72: 485 | * bl(iqorder),ngcont) | 1 Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:493:72: 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:493:72: 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) Compiling d_datlog.F... texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:512:72: 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:521:72: 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:521:72: 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:937:72: 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:937:72: 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:938:72: 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:938:72: 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:939:72: 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:939:72: 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:941:72: 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:941:72: 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) Compiling spec_calcint.F... Compiling spec_destiny.F... Compiling memoha.F... Compiling precalc2.F... amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) amshift.F:141:72: 141 | * bl(indxx),lni*lnj,lnk*lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) amshift.F:168:72: 168 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) amshift.F:180:72: 180 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) amshift.F:195:72: 195 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) amshift.F:219:72: 219 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) amshift.F:251:72: 251 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) amshift.F:299:72: 299 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) amshift.F:341:72: 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) Compiling prepint.F... assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1473:72: 1473 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1491:72: 1491 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1506:72: 1506 | * bl(indx),ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1519:72: 1519 | * bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1531:72: 1531 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1543:72: 1543 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1555:72: 1555 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1567:72: 1567 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1582:72: 1582 | * lck,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1593:72: 1593 | * lcl,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1604:72: 1604 | * lci,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1615:72: 1615 | * lcj,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1626:72: 1626 | * lcij,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:698:72: 698 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:698:72: 698 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:715:72: 715 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:715:72: 715 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:733:72: 733 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:733:72: 733 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:748:72: 748 | * bl(idx1),bl(indx),ij3b,kl3b) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:748:72: 748 | * bl(idx1),bl(indx),ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:761:72: 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:761:72: 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:773:72: 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:809:72: 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:809:72: 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:809:72: 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:835:72: 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:835:72: 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:835:72: 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:846:72: 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:846:72: 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:846:72: 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:55:72: 55 | * bl(ibuf2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:64:72: 64 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:69:72: 69 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:76:72: 76 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:81:72: 81 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:91:72: 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:96:72: 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_block.F:94:72: 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_block.F:94:72: 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) spec_block.F:114:72: 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_block.F:114:72: 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) spec_block.F:122:72: 122 | * bl(mxsize),bl(mxpair)) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_block.F:122:72: 122 | * bl(mxsize),bl(mxpair)) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) spec_block.F:122:72: 122 | * bl(mxsize),bl(mxpair)) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) spec_block.F:122:72: 122 | * bl(mxsize),bl(mxpair)) | 1 Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) Compiling lab_reorder.F... spec_block.F:41:72: 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_block.F:41:72: 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) spec_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) Compiling rt123.F... spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:106:72: 106 | call doblock2(kbl,bl(klblock),jdoit) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:111:72: 111 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:111:72: 111 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:114:72: 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:114:72: 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:114:72: 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:126:72: 126 | call get_nparts(isupb,bl(isbl_part),nparts) | 1 Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:134:72: 134 | * bl(isbl_copy) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:134:72: 134 | * bl(isbl_copy) ) | 1 Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:136:72: 136 | * bl(isbl_copy),maxsize) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:136:72: 136 | * bl(isbl_copy),maxsize) | 1 Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:158:72: 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:158:72: 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:158:72: 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:379:72: 379 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:379:72: 379 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:406:72: 406 | * bl(isymm),nblspec) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:406:72: 406 | * bl(isymm),nblspec) | 1 Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) | 1 Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1455:72: 1455 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1455:72: 1455 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) texas_face.F:1463:48: 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then | 2 ...... 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) spec_calcint.F:1459:72: 1459 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1459:72: 1459 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:893:72: 893 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:893:72: 893 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:897:72: 897 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:897:72: 897 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1793:72: 1793 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1793:72: 1793 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1815:72: 1815 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1815:72: 1815 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1819:72: 1819 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1819:72: 1819 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1237:72: 1237 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1237:72: 1237 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1241:72: 1241 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1241:72: 1241 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:2234:72: 2234 | * bl(map_ij),bl(map_kl) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:2234:72: 2234 | * bl(map_ij),bl(map_kl) ) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:2234:72: 2234 | * bl(map_ij),bl(map_kl) ) | 1 Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:2234:72: 2234 | * bl(map_ij),bl(map_kl) ) | 1 Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:41:72: 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:41:72: 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:41:72: 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) texas_face.F:1552:19: 1552 | common /ganz/ ll9(9) ,na,nn4(4) | 1 Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) texas_face.F:1159:19: 1159 | common /ganz/ lcore,iov,last,nganz(67) | 1 Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) Compiling shells.F... texas_face.F:523:25: 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) texas_face.F:1757:25: 1757 | common /ctxs_index/ maxsh,ifp,inx(1) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) texas_face.F:1917:25: 1917 | common /ctxs_index/ maxsh,ifp,inx(1) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) Compiling time.f... Compiling zeroint.F... Compiling missing.f... precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:42:72: 42 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:75:72: 75 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:83:72: 83 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:312:72: 312 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:317:72: 317 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:336:72: 336 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:341:72: 341 | * nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:351:72: 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:351:72: 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:357:72: 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:357:72: 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:1346:72: 1346 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:1370:72: 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:1390:72: 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) precalc2.F:1390:72: 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) Compiling texas_stubs.F... zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) | 1 Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(8) zeroint.F:45:72: 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:57:72: 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:70:72: 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:86:72: 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:101:72: 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:116:72: 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:132:72: 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:146:72: 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:160:72: 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:174:72: 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:188:72: 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:202:72: 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:218:72: 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:230:72: 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:242:72: 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:254:72: 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) zeroint.F:269:72: 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) Compiling uniq_pairs.F... texas_stubs.F:7:0: 7 | #define USE_TEXAS Warning: "USE_TEXAS" redefined :14:0: note: this is the location of the previous definition Compiling transfor.F... uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) | 1 Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) uniq_pairs.F:74:72: 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) | 1 Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) uniq_pairs.F:40:72: 40 | * bl(ij_uniqe) , nij_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) uniq_pairs.F:42:72: 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) Compiling gencon.f... Compiling derivat.F... Compiling convert.f... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) gencon.f:366:72: 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) gencon.f:370:72: 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) Compiling test_calc2.f... Compiling screened_op.F... Compiling trobsa.F... trobsa.F:292:72: 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) trobsa.F:329:72: 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) trobsa.F:364:72: 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) trobsa.F:372:72: 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) trobsa.F:382:72: 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) | 1 Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) | ^ Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] precalc2.F:1524:24: 1524 | est_ip=1.0d0 | ^ note: 'est_ip' was declared here precalc2.F:1621:72: 1621 | fctsp= abs( est_is*est_jp ) | ^ Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] precalc2.F:1523:24: 1523 | est_is=csi | ^ note: 'est_is' was declared here precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) | ^ Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] precalc2.F:1549:24: 1549 | est_jp=1.0d0 | ^ note: 'est_jp' was declared here precalc2.F:1628:72: 1628 | factab=factab*contrij | ^ Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] precalc2.F:1606:25: 1606 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here precalc2.F:579:72: 579 | fctpp= abs( est_ip*est_jp ) | ^ Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] precalc2.F:488:24: 488 | est_ip=1.d0 | ^ note: 'est_ip' was declared here precalc2.F:579:72: 579 | fctpp= abs( est_ip*est_jp ) | ^ Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] precalc2.F:517:24: 517 | est_jp=1.d0 | ^ note: 'est_jp' was declared here precalc2.F:584:72: 584 | factab=factab*contrij | ^ Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] precalc2.F:562:25: 562 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | ^ Warning: 'ixwp_u' may be used uninitialized [-Wmaybe-uninitialized] trobsa.F:319:36: 319 | call getmem(nbls1_u*3, ixwp_u ) ! xwp & xwq | ^ note: 'ixwp_u' declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | ^ Warning: 'ixpnx_u' may be used uninitialized [-Wmaybe-uninitialized] trobsa.F:318:37: 318 | call getmem(nbls1_u*3, ixpnx_u ) ! xpnx & xqnx | ^ note: 'ixpnx_u' declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | ^ Warning: 'iabnix_u' may be used uninitialized [-Wmaybe-uninitialized] trobsa.F:317:45: 317 | call getmem(nbls1_u*(mmax_1), iabnix_u ) ! abnix & cdnix | ^ note: 'iabnix_u' declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | ^ Warning: 'irhoapb_u' may be used uninitialized [-Wmaybe-uninitialized] trobsa.F:316:37: 316 | call getmem(nbls1_u, irhoapb_u ) ! rhoapb & rhocpd | ^ note: 'irhoapb_u' declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | ^ Warning: 'iq_u' may be used uninitialized [-Wmaybe-uninitialized] trobsa.F:291:31: 291 | call memo1_int(nbls1,iq_u) | ^ note: 'iq_u' declared here trobsa.F:353:72: 353 | * nsij,nskl,1) | ^ Warning: 'iwt0_u' may be used uninitialized [-Wmaybe-uninitialized] trobsa.F:315:44: 315 | call getmem(nbls1_u*lnij*lnkl, iwt0_u) | ^ note: 'iwt0_u' declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) | ^ Warning: 'iq_u' may be used uninitialized [-Wmaybe-uninitialized] trobsa.F:291:31: 291 | call memo1_int(nbls1,iq_u) | ^ note: 'iq_u' declared here trobsa.F:353:72: 353 | * nsij,nskl,1) | ^ Warning: 'iwt0_u' may be used uninitialized [-Wmaybe-uninitialized] trobsa.F:315:44: 315 | call getmem(nbls1_u*lnij*lnkl, iwt0_u) | ^ note: 'iwt0_u' declared here gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/texas' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/texas' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a abcd.o texas_face.o texas_hf.o big_service.o getmem.o amshift.o assemblx.o spec_block.o cshneg.o d_datlog.o spec_calcint.o spec_destiny.o memoha.o precalc2.o prepint.o lab_reorder.o rt123.o shells.o time.o zeroint.o missing.o texas_stubs.o uniq_pairs.o transfor.o gencon.o derivat.o convert.o test_calc2.o screened_op.o trobsa.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/texas' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/texas' Making all in ecp gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ecp' Compiling ecp_sph_tens.f... Compiling int_ecp.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ecp' Compiling ecp_3j_prod.f... Compiling ecp_angint.f... Compiling ecp_angrad.f... Compiling ecp_bess_asy.F... Compiling ecp_bess_pow.f... Compiling ecp_bessel.f... Compiling ecp_c2slower.f... Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.F... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) | ^ Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] ecp_c2snorm.F:20:25: 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here Compiling ecp_contract.f... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) | 2 ...... 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_cstrans.F... Compiling ecp_down_m.f... Compiling ecp_gaussq.f... Compiling ecp_init_c2s.F... Compiling ecp_init_con.F... Compiling ecp_int0.F... Compiling ecp_int1.F... Compiling ecp_int2.F... Compiling ecp_integral.F... Compiling ecp_matpi.F... Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.F... Compiling ecp_radint2.F... Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... Compiling ecp_t1_Q0asy.F... Compiling ecp_t1_Q0int.F... Compiling ecp_t1_Q0pow.F... Compiling ecp_t1_Q1asy.F... Compiling ecp_t1_Q1int.F... Compiling ecp_t1_Q1pow.F... Compiling ecp_t1_Q2int.F... Compiling ecp_t2_ghq.F... Compiling ecp_t2_init0.f... Compiling ecp_t2_init1.f... Compiling ecp_t2_init2.F... Compiling ecp_t2_p0pow.F... Compiling ecp_t2_p1pow.F... Compiling ecp_up_k.f... Compiling ecp_local0.F... Compiling ecp_local1.F... Compiling ecp_local2.F... Compiling ecp_locint1.F... Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) | ^ Warning: 'prefac' may be used uninitialized [-Wmaybe-uninitialized] ecp_locint1.F:56:42: 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... Compiling ecp_gradient.F... Compiling ecp_grad_a.F... Compiling ecp_grad_b.F... Compiling ecp_hessian.F... Compiling ecp_int2_k.F... Compiling ecp_local2_k.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ecp' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ecp' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a ecp_sph_tens.o int_ecp.o ecp_3j_prod.o ecp_angint.o ecp_angrad.o ecp_bess_asy.o ecp_bess_pow.o ecp_bessel.o ecp_c2slower.o ecp_c2snorm.o ecp_c2srecur.o ecp_cart_xpd.o ecp_contract.o ecp_cstrans.o ecp_down_m.o ecp_gaussq.o ecp_init_c2s.o ecp_init_con.o ecp_int0.o ecp_int1.o ecp_int2.o ecp_integral.o ecp_matpi.o ecp_matpr.o ecp_radint0.o ecp_radint1.o ecp_radint2.o ecp_s2ccoef.o ecp_s2cnorm.o ecp_so_ang.o ecp_t1_Q0asy.o ecp_t1_Q0int.o ecp_t1_Q0pow.o ecp_t1_Q1asy.o ecp_t1_Q1int.o ecp_t1_Q1pow.o ecp_t1_Q2int.o ecp_t2_ghq.o ecp_t2_init0.o ecp_t2_init1.o ecp_t2_init2.o ecp_t2_p0pow.o ecp_t2_p1pow.o ecp_up_k.o ecp_local0.o ecp_local1.o ecp_local2.o ecp_locint1.o ecp_skipint.o ecp_t1_Q3asy.o ecp_t1_Q3int.o ecp_t1_Q3pow.o ecp_t1_Q4int.o ecp_t2_init3.o ecp_t2_init4.o ecp_t2_p3pow.o ecp_t2_p4pow.o ecp_ind_var.o ecp_gradient.o ecp_grad_a.o ecp_grad_b.o ecp_hessian.o ecp_int2_k.o ecp_local2_k.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ecp' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/ecp' Making all in hondo gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/hondo' Compiling hnd_vstat.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/hondo' Compiling hnd_whermt.F... Compiling hnd_rt123.F... Compiling hnd_root4.F... Compiling hnd_root5.F... Compiling hnd_droot.F... Compiling hnd_1emem.F... Compiling hnd_init.F... Compiling hnd_set_acc.F... Compiling hnd_stvint.F... Compiling hnd_sxyz.F... Compiling hnd_txyz.F... Compiling hnd_initd.F... Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bx' is used uninitialized [-Wuninitialized] hnd_sxyz.F:18:56: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'by' is used uninitialized [-Wuninitialized] hnd_sxyz.F:66:72: 66 | pz=pz*bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] hnd_sxyz.F:18:60: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ note: 'bz' was declared here Compiling hnd_dderij.F... Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... Compiling hnd_ddtxyz.F... Compiling hnd_hlf_ij.F... Compiling hnd_dervxyz.F... Compiling hnd_initdd.F... Compiling hnd_dd1emem.F... Compiling hnd_stvintdd.F... Compiling hnd_hlfd_ij.F... Compiling hnd_deriaj.F... Compiling hnd_terminate.F... Compiling hnd_denxyz.F... Compiling hnd_elfder.F... Compiling hnd_giaoh01.F... Compiling hnd_giaoh11.F... Compiling hnd_giaol10.F... Compiling hnd_giaos10.F... Compiling hnd_giaotv10.F... Compiling hnd_giaobq10.F... Compiling hnd_giao_init.F... Compiling hnd_giao_1emem.F... Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max | 2 55 | do 70 ig=1,ng 56 | 70 b00(ig,m)=b00(ig,m-1)+b00(ig,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:64:13: 62 | do 80 n=2,nmax-1 | 2 63 | do 80 ig=1,ng 64 | b10(ig,n)=b10(ig,n-1)+b10(ig,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:81:29: 79 | do 100 n=2,nmax-1 | 2 80 | do 100 ig=1,ng 81 | gnm(ig,1,n+1,2)=b00(ig,n)*gnm(ig,1,n,1)+d00(ig,1)*gnm(ig,1,n+1,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:82:29: 79 | do 100 n=2,nmax-1 | 2 ...... 82 | gnm(ig,2,n+1,2)=b00(ig,n)*gnm(ig,2,n,1)+d00(ig,2)*gnm(ig,2,n+1,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:83:29: 79 | do 100 n=2,nmax-1 | 2 ...... 83 | gnm(ig,3,n+1,2)=b00(ig,n)*gnm(ig,3,n,1)+d00(ig,3)*gnm(ig,3,n+1,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:95:13: 93 | do 130 m=2,mmax-1 | 2 94 | do 130 ig=1,ng 95 | b01(ig,m)=b01(ig,m-1)+b01(ig,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:112:29: 110 | do 150 m=2,mmax-1 | 2 111 | do 150 ig=1,ng 112 | gnm(ig,1,2,m+1)=b00(ig,m)*gnm(ig,1,1,m)+c00(ig,1)*gnm(ig,1,1,m+1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:113:29: 110 | do 150 m=2,mmax-1 | 2 ...... 113 | gnm(ig,2,2,m+1)=b00(ig,m)*gnm(ig,2,1,m)+c00(ig,2)*gnm(ig,2,1,m+1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:114:29: 110 | do 150 m=2,mmax-1 | 2 ...... 114 | gnm(ig,3,2,m+1)=b00(ig,m)*gnm(ig,3,1,m)+c00(ig,3)*gnm(ig,3,1,m+1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:129:31: 124 | do 180 m=2,mmax-1 | 2 ...... 129 | 2 b00(ig,m )*gnm(ig,1,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:132:31: 124 | do 180 m=2,mmax-1 | 2 ...... 132 | 2 b00(ig,m )*gnm(ig,2,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) hnd_giagnm.F:135:31: 124 | do 180 m=2,mmax-1 | 2 ...... 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... Compiling hnd_giaxyz.F... Compiling hnd_jkwrys.F... Compiling hnd_spdgia.F... Compiling hnd_pso.F... Compiling hnd_ops.F... Compiling hnd_dso.F... Compiling hnd_wleg.F... Compiling hnd_herxyz.F... Compiling hnd_init_1eelec.F... Compiling hnd_init_dso.F... Compiling hnd_init_1emtpl.F... Compiling hnd_init_pso.F... Compiling hnd_init_ops.F... Compiling hnd_veloc.F... Compiling hnd_angmom.F... Compiling hnd_dipxyz.F... Compiling hnd_init_dip.F... Compiling hnd_giaos100.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/hondo' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/hondo' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a hnd_vstat.o hnd_whermt.o hnd_rt123.o hnd_root4.o hnd_root5.o hnd_droot.o hnd_1emem.o hnd_init.o hnd_set_acc.o hnd_stvint.o hnd_sxyz.o hnd_txyz.o hnd_initd.o hnd_d1emem.o hnd_stvintd.o hnd_dderij.o hnd_sd_ij.o hnd_tvd_ij.o hnd_ddtxyz.o hnd_hlf_ij.o hnd_dervxyz.o hnd_initdd.o hnd_dd1emem.o hnd_stvintdd.o hnd_hlfd_ij.o hnd_deriaj.o hnd_terminate.o hnd_denxyz.o hnd_elfder.o hnd_giaoh01.o hnd_giaoh11.o hnd_giaol10.o hnd_giaos10.o hnd_giaotv10.o hnd_giaobq10.o hnd_giao_init.o hnd_giao_1emem.o hnd_giao_2emem.o hnd_giagnm.o hnd_giaspd.o hnd_jkbcdf.o hnd_oechrg.o hnd_xyzgia.o hnd_giahnd.o hnd_giaxyz.o hnd_jkwrys.o hnd_spdgia.o hnd_pso.o hnd_ops.o hnd_dso.o hnd_wleg.o hnd_herxyz.o hnd_init_1eelec.o hnd_init_dso.o hnd_init_1emtpl.o hnd_init_pso.o hnd_init_ops.o hnd_veloc.o hnd_angmom.o hnd_dipxyz.o hnd_init_dip.o hnd_giaos100.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/hondo' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/hondo' Making all in rel gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/rel' Compiling int_rel_init.F... Compiling rel_input.F... Compiling modelpotential_input.F... Compiling set_modelpotential_params.F... Compiling get_modelpotential_params.F... rel_input.F:80:64: 48 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) | 2 ...... 80 | if(.not.rtdb_put(rtdb,'relativistic:clight',mt_dbl,1,clight)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling calc_modelpotential.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/rel' Compiling rel_onel.F... Compiling rel_mpole.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space rel_onel.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space Compiling rel_pvp.F... Compiling rel_pot.F... Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... Compiling rel_SSLL.F... Compiling rel_SSSS.F... Compiling rel_init_con.F... Compiling dmd_input.F... Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space rel_oneld.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space Compiling rel_oneld_cosmo.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space rel_oneld_cosmo.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space Compiling rel_2e4cd_sf.F... Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... rel_oneld_cosmo.F:209:14: 209 | if (doV) call ecp_matpr(V(i,1),1,n_all_b,1,n_all_a, | ^ Warning: 'dov' may be used uninitialized [-Wmaybe-uninitialized] rel_oneld_cosmo.F:115:17: 115 | logical doV ! compute potential (True/False) | ^ note: 'dov' was declared here gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/rel' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/rel' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a int_rel_init.o rel_input.o modelpotential_input.o set_modelpotential_params.o get_modelpotential_params.o calc_modelpotential.o rel_onel.o rel_mpole.o rel_pvp.o rel_pot.o rel_pot2.o rel_2e4c_sf.o rel_LLSS.o rel_SSLL.o rel_SSSS.o rel_init_con.o dmd_input.o zora_input.o x2c_input.o rel_oneld.o rel_oneld_cosmo.o rel_2e4cd_sf.o rel_LLSSd.o rel_SSLLd.o rel_SSSSd.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/rel' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/rel' Making all in dk gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/dk' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/dk' Compiling int_1edk_ga.F... Compiling dk_input.F... Compiling dkdiv_energy.F... Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... dk_input.F:110:61: 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) | 2 109 | $ call errquit('dk_input: rtdb_put failed', 0, RTDB_ERR) 110 | if (.not. rtdb_put(rtdb, 'doug_kroll:type', mt_int, 1, dk_type)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling bas_create_uncont.F... int_1edk_ga.F:193:13: 193 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) int_1edkso_ga.F:181:13: 181 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/dk' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/dk' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a int_1edk_ga.o dk_input.o dkdiv_energy.o int_pxvp_ga.o int_1edkso_ga.o bas_create_uncont.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/dk' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints/dk' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a intgrl_input.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwints.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/NWints' Making libraries in atomscf gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/atomscf' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/atomscf' Compiling orderd.F... Compiling atcond.F... Compiling denat.F... Compiling hamild.F... Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... Compiling denmad.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) | 2 ...... 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling jacod.F... Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.F... Compiling densid.F... Compiling densid_z.F... Compiling oeigd.F... Compiling shalfd.F... Compiling trafsd.F... Compiling creded.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx | ^ Warning: 'tt' may be used uninitialized [-Wmaybe-uninitialized] jacod.F:20:49: 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here Compiling square.F... Compiling tramad.F... Compiling datoms.F... Compiling guess_mem.F... Compiling starcd.F... Compiling writel.F... Compiling printbasis.F... Compiling atscf_ecp.F... Compiling atscf_atscf.F... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/atomscf' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/atomscf' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libguess.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libguess.a orderd.o atcond.o denat.o hamild.o outpud.o teigd.o atomd.o denmad.o jacod.o pdfded.o tracd.o cmergd.o densid.o densid_z.o oeigd.o shalfd.o trafsd.o creded.o square.o tramad.o datoms.o guess_mem.o starcd.o writel.o printbasis.o atscf_ecp.o atscf_atscf.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libguess.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libguess.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libguess.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/atomscf' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/atomscf' Making libraries in ddscf gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf' Compiling comp4_bins.F... Compiling rhf_dens_mo.F... Compiling comp4_insert.F... Compiling scf_sym_adap.F... Compiling rhf_fock_2e.F... Compiling scf_lindep.F... Compiling ga_atom_blk.F... Compiling scf.F... Compiling scf_input.F... Compiling schwarz_init.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 2 ...... 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling vectors_inp.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) | 2 ...... 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). scf_input.F:79:64: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) | 2 ...... 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling int_1e_ga.F... Compiling schwarz_pr.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) | 2 ...... 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) vectors_inp.F:248:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) | 2 ...... 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling ga_orth_mos.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. | 2 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, 193 | & cam_omega)) cam_omega=0.d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). scf.F:307:56: 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) | 2 ...... 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling schwarz_tidy.F... Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... Compiling matrix_exp.F... Compiling scf_pstat.F... Compiling schwarz_max.F... Compiling movecs_proj.F... Compiling movecs_rotate.F... Compiling movecs_molden.F... Compiling ao_fock_2e.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) | 2 ...... 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling movecs_lock.F... Compiling fock_2e.F... Compiling fock_2e_et.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) | 2 ...... 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). mull_pop.F:177:40: 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) | 2 176 | do i = 1,nbf_at 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) | 2 ...... 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling fock_2e_a.F... Compiling print_aoints.F... Compiling fock_2e_b.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e.F:111:55: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e.F:127:51: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 127 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e.F:127:57: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 127 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e.F:131:50: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e.F:131:56: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... Compiling rohf.F... Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... Compiling rohf_canon.F... Compiling rohf_k2cf.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then | 2 ...... 113 | if (.not. rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). scf_vec_guess.F:134:25: 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, | 2 ...... 134 | & 32, 32, g_movecs)) call errquit('scf_v_g: alpha MOs',0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf_vec_guess.F:141:24: 124 | & 32, 32, g_tmp)) call errquit('scf_v_g: tmp MOs', 0, | 2 ...... 141 | & 32,32, g_movecs)) call errquit('scf_v_g: MOs', 0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf_vec_guess.F:145:30: 128 | if (.not. ga_destroy(g_movecs)) | 2 ...... 145 | if (.not. ga_destroy(g_tmp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_vec_guess.F:164:14: 159 | if (.not. rtdb_put(rtdb,'scf:tol2e',mt_dbl,1,tol2e)) | 2 ...... 164 | $ odensityscreen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). scf_vec_guess.F:295:31: 144 | call ga_copy(g_tmp, g_movecs) | 2 ...... 295 | call ga_copy(g_movecs, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf_vec_guess.F:295:41: 144 | call ga_copy(g_tmp, g_movecs) | 2 ...... 295 | call ga_copy(g_movecs, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_vec_guess.F:332:30: 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) | 2 331 | call ga_dgemm('n', 'n', nbf, nmo, nmo, 1.0d0, 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_vec_guess.F:332:45: 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) | 2 331 | call ga_dgemm('n', 'n', nbf, nmo, nmo, 1.0d0, 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf_vec_guess.F:337:33: 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) | 2 ...... 337 | & g_tmp, g_tmp2, 0.0d0, g_movecs(2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_vec_guess.F:339:39: 128 | if (.not. ga_destroy(g_movecs)) | 2 ...... 339 | if (.not. ga_destroy(g_tmp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) scf_vec_guess.F:341:39: 128 | if (.not. ga_destroy(g_movecs)) | 2 ...... 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf_precon.F... Compiling rohf_shift.F... Compiling rohf_step.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) | 1 ...... 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling rohf_rotate.F... Compiling scf_get_info.F... Compiling rohf_hscale.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) | 2 ...... 90 | $ zero, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:92:17: 79 | $ zero, g_movecs) | 2 ...... 92 | $ zero, crohf_g_fcv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:96:20: 79 | $ zero, g_movecs) | 2 ...... 96 | $ zero, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:98:20: 79 | $ zero, g_movecs) | 2 ...... 98 | $ zero, crohf_g_fcp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:100:20: 79 | $ zero, g_movecs) | 2 ...... 100 | $ zero, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:102:20: 79 | $ zero, g_movecs) | 2 ...... 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling fock_2e_file.F... Compiling rohf_hxx.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) | 2 ...... 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling rohf_fock.F... Compiling rohf_fock2g.F... Compiling scf_movecs.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) | 2 ...... 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). vectors.F:1162:41: 1156 | ierr = eaf_write(unitno, offset, len1,lgth) | 2 ...... 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). vectors.F:195:43: 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) | 1 ...... 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vectors.F:77:41: 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) | 1 ...... 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_h1e.F... vectors.F:851:22: 575 | call ga_inquire(g_vecs, type, dim1, dim2) | 2 ...... 851 | call ga_inquire(g_a, type, nrow, ncol) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) vectors.F:868:22: 575 | call ga_inquire(g_vecs, type, dim1, dim2) | 2 ...... 868 | call ga_inquire(g_a, type, nrow, ncol) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) vectors.F:952:50: 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then | 2 ...... 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling rohf_h2e.F... rohf_fock.F:256:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 256 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_fock.F:256:46: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 256 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_fock.F:270:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 270 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_fock.F:270:46: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 270 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_hessv2.F... Compiling rohf_dens.F... Compiling movecs_phase.F... scf_movecs.F:94:40: 16 | $ g_movecs)) | 2 ...... 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling riscf_fock.F... scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) | 1 ...... 550 | $ MT_LOG, 1, okeep)) okeep = .false. | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling riscf_init.F... Compiling riscf_list.F... Compiling riscf_tidy.F... Compiling riscf_trans.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 293 | $ g_movec, 1, nbf, voff, nmo, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:294:14: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 294 | $ g_tmp2, 1, nvir, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:314:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 314 | $ g_movec, 1, nbf, voff, nmo, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:315:17: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 315 | $ g_tmp2, 1, nvir, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:332:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 332 | $ g_movec, 1, nbf, ooff, oend, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:333:17: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 333 | $ g_tmp2, 1, nopen, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:487:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 487 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:488:14: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 488 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:514:33: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 514 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:515:33: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 515 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:532:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 532 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:533:17: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 533 | $ g_tmp1, 1, nbf, 1, nopen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv2.F:551:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, | 2 ...... 551 | $ g_movec, ooff, oend, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv2.F:552:17: 290 | $ g_movec, 1, nclosed, 1, nbf, | 2 ...... 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling do_riscf.F... Compiling riscf_dovecs.F... Compiling rohf_scat.F... Compiling uhf.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) | 2 ...... 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling uhf_hessv.F... Compiling fock_2e_rep.F... Compiling uhf_hessv2.F... Compiling print_integ_list.F... Compiling print_1eints.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) | 2 ...... 124 | if (.not. int_normalize(rtdb,all_bas_han)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). rohf_scat.F:148:26: 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) | 2 ...... 148 | if (.not. bas_numbf(basis, nbf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). rohf_scat.F:235:33: 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) | 2 ...... 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). rohf_scat.F:264:25: 146 | call ga_orthog_mos(basis, g_vecs) | 2 ...... 264 | call ga_orthog_mos(all_bas_han, g_all) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). rohf_scat.F:279:40: 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') | 2 ...... 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling riscf_square.F... Compiling riscf_io.F... Compiling movecs_pr_anal.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) | 2 ...... 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling rohf_lagr.F... Compiling rohf_diis.F... Compiling rhf_fock.F... Compiling multipole.F... Compiling ga_mat_to_vec.F... Compiling movecs_frag.F... Compiling localize.F... Compiling int_dip_ga.F... Compiling fock_xc.F... Compiling fock_xc_dm3d.F... Compiling fock_j_fit.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) | 1 ...... 412 | $ g_tmp2, 0.d0, g_tmp1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_diis.F:167:54: 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, | 1 ...... 411 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_diis.F:174:34: 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) Compiling rohf_jkfac.F... Compiling uhf_jkfac.F... fock_xc.F:119:54: 104 | & calc_type)) then | 2 ...... 119 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). fock_xc.F:196:28: 196 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) | 1 Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) fock_xc.F:207:44: 207 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, | 1 Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) fock_xc.F:361:33: 361 | call nga_copy_patch('N',g_xc,alo,ahi, | 1 ...... 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_xc.F:362:12: 362 | & g_xc,blo,bhi) | 1 ...... 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_xc.F:368:33: 368 | call nga_copy_patch('N',g_xc,alo,ahi, | 1 ...... 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_xc.F:369:12: 369 | & g_xc,blo,bhi) | 1 ...... 446 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_hessv3.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) | 1 Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) fock_xc_dm3d.F:121:54: 106 | & calc_type)) then | 2 ...... 121 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling fock_2e_cam.F... Compiling ga_get2eri.F... Compiling scf_frozemb.F... Compiling print_integrals.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e_cam.F:118:55: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e_cam.F:134:51: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e_cam.F:134:57: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e_cam.F:140:50: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) fock_2e_cam.F:140:56: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), | 2 ...... 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_hessv2_ext.F... Compiling rohf_hessv3_ext.F... Compiling uhf_hessv2_ext.F... Compiling uhf_precond_ext.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:863:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:882:15: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 882 | & g_tmp2,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:883:56: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:888:15: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 888 | & g_tmp3,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:890:15: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) | 2 ...... 890 | & g_dpv,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3.F:69:17: 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:58:24: 58 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) | 1 ...... 468 | call ga_get(g_c, ilo, ihi, s, s, c(1,1), 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) localize.F:60:24: 60 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) | 1 ...... 571 | call ga_put(g_c,ilo, ihi, s, s, c(1,1), 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) localize.F:65:24: 65 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) | 1 ...... 468 | call ga_get(g_c, ilo, ihi, s, s, c(1,1), 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) localize.F:67:24: 67 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) | 1 ...... 571 | call ga_put(g_c,ilo, ihi, s, s, c(1,1), 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) localize.F:106:39: 106 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:116:36: 116 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:125:36: 125 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:175:39: 175 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:185:36: 185 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:194:36: 194 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) | 1 Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) localize.F:718:20: 90 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) | 2 ...... 718 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) localize.F:863:20: 90 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) | 2 ...... 863 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf' Making all in fast gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf/fast' uhf.F:2011:31: 429 | call movecs_fix_phase(g_movecs) | 2 ...... 2011 | call movecs_fix_phase(g_u) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1697:11: 361 | if (.not.rtdb_get(rtdb, 'scf:noscf', mt_log, 1, noscf)) | 2 ...... 1697 | $ max_precond_sub)) max_precond_sub = 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). uhf.F:813:23: 397 | call ga_print(g_movecs) | 2 ...... 813 | call ga_print(g_a_dens) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:814:23: 397 | call ga_print(g_movecs) | 2 ...... 814 | call ga_print(g_b_dens) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1005:23: 397 | call ga_print(g_movecs) | 2 ...... 1005 | call ga_print(g_a_coul) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1006:23: 397 | call ga_print(g_movecs) | 2 ...... 1006 | call ga_print(g_a_exch) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1218:23: 397 | call ga_print(g_movecs) | 2 ...... 1218 | call ga_print(g_a_coul) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1219:23: 397 | call ga_print(g_movecs) | 2 ...... 1219 | call ga_print(g_b_coul) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1230:23: 397 | call ga_print(g_movecs) | 2 ...... 1230 | call ga_print(cuhf_g_falpha) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1231:23: 397 | call ga_print(g_movecs) | 2 ...... 1231 | call ga_print(cuhf_g_fbeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) uhf.F:1592:32: 397 | call ga_print(g_movecs) | 2 ...... 1592 | if (odebug) call ga_print(g_grad) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_hessv3_ext.F:88:11: 88 | & g_movecs, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) rohf_hessv3_ext.F:429:11: 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf/fast' Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... Compiling fock_labscal.F... Compiling fock_2e_c.F... Compiling fock_scale.F... Compiling fock_densc.F... Compiling schwarz_atom.F... Compiling comp4_ext.F... Compiling schwarz_sh.F... fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'jfac' at (1) (scalar and rank-1) fock_2e_lab.F:1609:52: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) fock_2e_lab.F:2039:50: 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'jfac' at (1) (scalar and rank-1) fock_2e_lab.F:2039:56: 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) Compiling int2e_file.F... Compiling ao_replicated.F... Compiling xlm_poles.F... ao_replicated.F:988:72: 988 | do i = ilo, ihi | ^ Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] ao_replicated.F:916:22: 916 | integer ilo, ihi, inprim, ingen, itype | ^ note: 'ihi' declared here ao_replicated.F:988:72: 988 | do i = ilo, ihi | ^ Warning: 'ilo' may be used uninitialized [-Wmaybe-uninitialized] ao_replicated.F:916:17: 916 | integer ilo, ihi, inprim, ingen, itype | ^ note: 'ilo' declared here ao_replicated.F:988:72: 988 | do i = ilo, ihi | ^ Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] ao_replicated.F:916:22: 916 | integer ilo, ihi, inprim, ingen, itype | ^ note: 'ihi' declared here Compiling cheby.F... Compiling fastj.F... Compiling anlfit.F... Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... Compiling pot_shell.F... Compiling fastj_direct.F... Compiling fastj_range.f... solver.F:1030:15: 1029 | do j = 0,lmax | 2 1030 | yp(j,i) = yy | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) solver.F:1031:15: 1029 | do j = 0,lmax | 2 1030 | yp(j,i) = yy 1031 | zp(j,i) = zz | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) solver.F:1055:34: 1054 | do j = 0, lmax | 2 1055 | yf(j) = yf(j) + yp(j,l)*f(l,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) solver.F:1060:46: 1058 | do k = 0,lmax | 2 1059 | do j = 0,lmax 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) Compiling newfmm.F... vsint.F:999:72: 999 | n4=n5 | ^ Warning: 'n5' is used uninitialized [-Wuninitialized] vsint.F:999:11: 999 | n4=n5 | ^ note: 'n5' was declared here Compiling potential.F... Compiling sint.F... anlfit.F:615:72: 615 | D(1)=PTWO | ^ Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] anlfit.F:598:42: 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) | 2 ...... 170 | $ oversample)) oversample = 1.8d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). fastj.F:1994:36: 650 | $ radial*double_factorial(n+l+1)/ | 2 ...... 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) sint.F:25:72: 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) | 2 ...... 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). newfmm.F:1152:30: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) | 2 ...... 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid | ^ Warning: 'potgrid' may be used uninitialized [-Wmaybe-uninitialized] fastj.F:1256:47: 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start | ^ Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] pot_shell.F:88:52: 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^ note: 'start' was declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf' newfmm.F:580:72: 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) | ^ Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] newfmm.F:530:37: 530 | double precision hx, hy, hz, xo, yo, zo, sum, | ^ note: 'xo' was declared here newfmm.F:580:72: 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) | ^ Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] newfmm.F:530:41: 530 | double precision hx, hy, hz, xo, yo, zo, sum, | ^ note: 'yo' was declared here newfmm.F:580:72: 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) | ^ Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] newfmm.F:530:45: 530 | double precision hx, hy, hz, xo, yo, zo, sum, | ^ note: 'zo' was declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit | ^ Warning: 'nx' is used uninitialized [-Wuninitialized] fastj.F:503:19: 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr | ^ note: 'nx' declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit | ^ Warning: 'ny' is used uninitialized [-Wuninitialized] fastj.F:503:23: 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr | ^ note: 'ny' declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit | ^ Warning: 'nz' may be used uninitialized [-Wmaybe-uninitialized] fastj.F:503:27: 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr | ^ note: 'nz' declared here fastj.F:736:72: 736 | $ x-a, y-b, z-c, q, lmax) | ^ Warning: 'x' may be used uninitialized [-Wmaybe-uninitialized] fastj.F:507:36: 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'x' was declared here fastj.F:736:72: 736 | $ x-a, y-b, z-c, q, lmax) | ^ Warning: 'y' may be used uninitialized [-Wmaybe-uninitialized] fastj.F:507:39: 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'y' was declared here fastj.F:736:72: 736 | $ x-a, y-b, z-c, q, lmax) | ^ Warning: 'z' may be used uninitialized [-Wmaybe-uninitialized] fastj.F:507:42: 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here solver.F:99:72: 99 | $ write(6,15) etime(tt) - start | ^ Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] solver.F:34:32: 34 | real*4 etime, tt(2), start | ^ note: 'start' was declared here xlm_poles.F:1897:72: 1897 | p(0,0) = p(0,0) + r12*ww*qq(0,0) | ^ Warning: 'qq' may be used uninitialized [-Wmaybe-uninitialized] xlm_poles.F:1732:44: 1732 | double precision qq(-maxl:maxl,0:maxl), tmp(-maxl:maxl) | ^ note: 'qq' declared here gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf/fast' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf/fast' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libddscf.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libddscf.a xlm_poles.o cheby.o fastj.o anlfit.o cart_trans.o gauleg.o solver.o vsint.o pot_shell.o fastj_direct.o fastj_range.o newfmm.o potential.o sint.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libddscf.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libddscf.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libddscf.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf/fast' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf/fast' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libddscf.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libddscf.a comp4_bins.o rhf_dens_mo.o comp4_insert.o scf_sym_adap.o rhf_fock_2e.o scf_lindep.o ga_atom_blk.o scf.o scf_input.o schwarz_init.o vectors_inp.o int_1e_ga.o schwarz_pr.o ga_orth_mos.o schwarz_tidy.o int2e_balance.o vectors.o scf_sym_scr.o ga_cont_blk.o mull_pop.o matrix_exp.o scf_pstat.o schwarz_max.o movecs_proj.o movecs_rotate.o movecs_molden.o ao_fock_2e.o movecs_lock.o fock_2e.o fock_2e_et.o fock_2e_a.o print_aoints.o fock_2e_b.o fock_upd_blk.o fock_2e_cdf.o fock_get_blk.o scf_vec_guess.o rohf.o rohf_nr_sol.o rohf_wrap.o rohf_canon.o rohf_k2cf.o rohf_precon.o rohf_shift.o rohf_step.o rohf_rotate.o scf_get_info.o rohf_hscale.o fock_2e_file.o rohf_hxx.o rohf_fock.o rohf_fock2g.o scf_movecs.o rohf_h1e.o rohf_h2e.o rohf_hessv2.o rohf_dens.o movecs_phase.o riscf_fock.o riscf_init.o riscf_list.o riscf_tidy.o riscf_trans.o do_riscf.o riscf_dovecs.o rohf_scat.o uhf.o uhf_hessv.o fock_2e_rep.o uhf_hessv2.o print_integ_list.o print_1eints.o riscf_square.o riscf_io.o movecs_pr_anal.o rohf_lagr.o rohf_diis.o rhf_fock.o multipole.o ga_mat_to_vec.o movecs_frag.o localize.o int_dip_ga.o fock_xc.o fock_xc_dm3d.o fock_j_fit.o rohf_jkfac.o uhf_jkfac.o rohf_hessv3.o fock_2e_cam.o ga_get2eri.o scf_frozemb.o print_integrals.o rohf_hessv2_ext.o rohf_hessv3_ext.o uhf_hessv2_ext.o uhf_precond_ext.o scf_dump_evp_input.o cosmo_fock.o fock_2e_task.o fock_2e_slab.o fock_2e_lab.o fock_labscal.o fock_2e_c.o fock_scale.o fock_densc.o schwarz_atom.o comp4_ext.o schwarz_sh.o int2e_file.o ao_replicated.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libddscf.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libddscf.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ddscf' Making libraries in gradients gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gradients' Compiling gradients.F... Compiling grad_force.F... Compiling grad1.F... Compiling scf_gradient.F... Compiling grad_dens.F... Compiling grad_inp.F... Compiling ga_reorder.F... grad_inp.F:45:62: 40 | $ checkpoint)) | 2 ...... 45 | 200 if (.not. rtdb_put(rtdb,'gradients:restart', MT_LOG, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gradients' grad_force.F:240:59: 230 | if (.not. rtdb_get(rtdb,'slv:cosmo',mt_log,1,ocosmo)) then | 2 ...... 240 | have_symrot=rtdb_get(rtdb, 'geom:symrot', MT_DBL, 9, rot) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling grad2.F... Compiling grad_getdens.F... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gradients' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gradients' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libgradients.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libgradients.a gradients.o grad_force.o grad1.o scf_gradient.o grad_dens.o grad_inp.o ga_reorder.o grad2.o grad_getdens.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libgradients.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libgradients.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libgradients.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gradients' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gradients' Making libraries in moints gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/moints' Compiling atwtest.F... Compiling direct_mp2.F... Compiling mointdriver.F... Compiling moints_1e.F... Compiling moints_dbg.F... mointdriver.F:96:28: 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) | 2 ...... 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling moints_gsh1.F... direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling moints_mem.F... Compiling moints_mp2.F... Compiling moints_stats.F... moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 2 ...... 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling moints_full.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/moints' moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') | 2 ...... 54 | call ga_dgop(msg_moints_stats_2,mi_maxsynch,1,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_stats.F:55:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') | 2 ...... 55 | call ga_dgop(msg_moints_stats_3,mi_minsynch,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_stats.F:56:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') | 2 ...... 56 | call ga_dgop(msg_moints_stats_4,mi_maxtask,1,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_stats.F:57:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') | 2 ...... 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) | 2 ...... 886 | call ga_get(g_tmp, 1, nbf, i, i, work, nbf) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). moints_full.F:887:52: 710 | call ga_put(g_mofock, 1, hi, i, i, buf, 1) | 2 ...... 887 | call ga_put(g_vecs,1, nbf, map(i), map(i), work, nbf) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). moints_full.F:192:11: 103 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) | 2 ...... 192 | $ occ_frozen)) occ_frozen = 0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). moints_full.F:374:72: 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) Compiling moints_cutil.c... Compiling moints_aodisk.F... Compiling moints_2x.F... Compiling moints_6x.F... Compiling moints_semi.F... Compiling moints_aux2.F... moints_aodisk.F:1719:22: 1719 | if (.not.(sprs_verify(llen,klen,itmp(1), | 1 Warning: Type mismatch in argument 'ir' at (1); passed INTEGER(8) to INTEGER(2) moints_aodisk.F:922:23: 922 | call icopy( 1, recptr, 1, iorec(1), 1) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). moints_aodisk.F:922:34: 922 | call icopy( 1, recptr, 1, iorec(1), 1) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). moints_aodisk.F:996:72: 996 | $ iorec(irrp), iorec(drp), nnz1 ) | 1 Warning: Type mismatch in argument 'colp' at (1); passed REAL(8) to INTEGER(8) moints_aodisk.F:996:72: 996 | $ iorec(irrp), iorec(drp), nnz1 ) | 1 Warning: Type mismatch in argument 'ir' at (1); passed REAL(8) to INTEGER(2) moints_aodisk.F:1165:38: 1165 | call icopy( 1, iorec(1), 1, nexthdrp, 1 ) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_aodisk.F:1172:41: 1172 | 101 call icopy( 1, iorec(nexthdrp), 1, magic, 1) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_aodisk.F:1285:72: 1285 | $ ssbb(lblo,kblo,j,i) ) | 1 Warning: Type mismatch in argument 'ir' at (1); passed INTEGER(8) to INTEGER(2) moints_aodisk.F:1606:29: 1606 | call icopy(1, r(1), 1, hdrp, 1) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_aodisk.F:1614:72: 1614 | call moints_aodisk_ijprint( ilen, jlen, r(ijp) ) | 1 Warning: Type mismatch in argument 'ijmap' at (1); passed REAL(8) to INTEGER(2) moints_aodisk.F:1566:35: 1566 | call icopy(1, iorec(1), 1, hdrp, 1 ) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_aodisk.F:1652:29: 1652 | call icopy(1, r(1), 1, hdrp, 1) | 1 ...... 1718 | call icopy( iirlen, r(ijp), 1, itmp, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) moints_aodisk.F:1660:18: 1660 | if (.not.(ao_ijverify( ilen, jlen, klen, llen, | 1 Warning: Type mismatch in argument 'ijmap' at (1); passed INTEGER(8) to INTEGER(2) moints_semi.F:1255:33: 1184 | if (eaf_read(munit, faddr, t, rlen).ne.0) | 2 ...... 1255 | if (eaf_read(munit, ioptr, v, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). moints_semi.F:307:34: 307 | if (eaf_write(kunit, 0.d0, vtmp, | 1 ...... 959 | ierr=eaf_write(munit, faddr, dbl_mb(k_local+ooffset), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). moints_semi.F:321:60: 163 | if (rtdb_get(rtdb, 'mp2:mxrlen', mt_int, 1, mxrlen_in)) | 2 ...... 321 | if (.not. rtdb_get(rtdb, 'mp2:copyback', mt_log, 1, mp2cpybck)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). moints_semi.F:1116:42: 849 | call ga_put( g_buf, ijolo, ijohi, 1, nvir, h2, nij ) | 2 ...... 1116 | call ga_put(g_epair,1,1,oj,oj,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/moints' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/moints' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmoints.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmoints.a atwtest.o direct_mp2.o mointdriver.o moints_1e.o moints_dbg.o moints_gsh1.o moints_mem.o moints_mp2.o moints_stats.o moints_full.o moints_cutil.o moints_aodisk.o moints_2x.o moints_6x.o moints_semi.o moints_aux2.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmoints.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmoints.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmoints.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/moints' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/moints' Making libraries in nwdft gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft' Compiling nwdft.F... Making all in include gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/include' nwdft.F:224:57: 171 | if (rtdb_get(rtdb,'dyall_mod_dir',mt_log,1,dyall_mod_dir)) then | 2 ...... 224 | if(.not.rtdb_get(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/include' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/include' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/include' Making all in input_dft gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/input_dft' Compiling dft_inpana.F... Compiling dft_rdinput.F... Compiling dft_input.F... Compiling tol_inp.F... Compiling grid_inp.F... tol_inp.F:70:57: 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) | 2 ...... 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling xc_inp.F... Compiling conv_inp.F... Compiling cdft_inp.F... grid_inp.F:144:60: 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) | 2 ...... 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling occup_input.F... dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) | 2 ...... 184 | if (.not. rtdb_put(rtdb, 'dft:direct',mt_log,1,direct)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_input.F:350:59: 113 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) | 2 ...... 350 | if (.not. rtdb_get(rtdb, 'dft:gonwxc', mt_log, 1, gonwxc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_input.F:485:7: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) | 2 ...... 485 | & nmo_fon)) call errquit('dft_input: rtdb_put failed', 2300, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_input.F:488:7: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) | 2 ...... 488 | & ncore_fon)) call errquit('dft_input: rtdb_put failed', 2300, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_input.F:621:24: 418 | 2200 if (.not. inp_f(smear_sigma)) then | 2 ...... 621 | if (.not. inp_f(alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_input.F:926:52: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) | 2 ...... 926 | if (.not.rtdb_put(rtdb,'dft:owstart',mt_int,2,owstart)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_input.F:928:50: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) | 2 ...... 928 | if (.not.rtdb_put(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) | 2 ...... 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). conv_inp.F:391:61: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) | 2 ...... 391 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) conv_inp.F:407:61: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) | 2 ...... 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cdft_inp.F:71:54: 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) | 2 ...... 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cdft_inp.F:89:53: 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) | 2 ...... 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) | 2 ...... 99 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, rcharge))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_rdinput.F:209:23: 110 | & mt_log, 1, nodamping)) | 2 ...... 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) | 2 ...... 1093 | & mt_dbl, numfunc, cfac(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_inpana.F:1114:55: 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then | 2 ...... 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). occup_input.F:196:52: 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) | 2 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) occup_input.F:199:23: 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) | 2 ...... 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). xc_inp.F:4106:55: 3902 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) | 2 ...... 4106 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/input_dft' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a dft_inpana.o dft_rdinput.o dft_input.o tol_inp.o grid_inp.o xc_inp.o conv_inp.o cdft_inp.o occup_input.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/input_dft' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/input_dft' Making all in scf_dft gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft' Compiling dft_swapab.F... Compiling dft_main0d.F... Compiling dft_scf.F... Compiling print_irrep_occp.F... Compiling dft_fockbld.F... Compiling dft_scfutil.F... Compiling dft_symbr.F... Compiling dft_pstat.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 2 ...... 125 | $ rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dft_fockbld.F:392:39: 293 | if (.not.ga_duplicate(g_focks(1),g_cosmo,'cosmo')) | 2 ...... 392 | if(.not.ga_duplicate(g_vxc(1), g_vdim, 'dim:1')) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_fockbld.F:394:21: 195 | call ga_zero(g_fock) | 2 ...... 394 | call ga_zero(g_vdim) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_fockbld.F:397:34: 212 | Ecore = ga_ddot(g_dens(1), g_fock) | 2 ...... 397 | Edim = ga_ddot(g_dens(1), g_vdim) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_fockbld.F:646:27: 323 | call ga_dadd(1d0, g_dens(1), -1d0, g_dens(2), g_dens(1)) | 2 ...... 646 | call ga_dadd(1.d0, g_vdim, 1.d0, g_focks(1), g_focks(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_fockbld.F:650:29: 300 | if (.not.ga_destroy(g_cosmo)) | 2 ...... 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling fukui.F... dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) | 2 ...... 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). dft_main0d.F:193:51: 131 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 2 ...... 193 | if(.not.rtdb_get(rtdb,'zora:cutoff',mt_dbl,1,zoracutoff)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling dft_canorg.F... dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) | 1 Warning: More actual than formal arguments in procedure call at (1) dft_scfutil.F:153:58: 151 | & frac_occ )) frac_occ=.false. | 2 152 | c 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling dft_diagn.F... dft_scf.F:278:43: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 278 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_scf.F:406:7: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 406 | & nmo_fon)) call errquit('dft_scf: rtdb_get failed', 2300, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:409:7: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 409 | & ncore_fon)) call errquit('dft_scf: rtdb_get failed', 2300, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:460:53: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 460 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:743:61: 364 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) | 2 ...... 743 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scf.F:1102:62: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 1102 | $ rtdb_get(rtdb,'dft:iatms1', mt_int, nconstr,iatms1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:1103:62: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 1103 | $ .and. rtdb_get(rtdb,'dft:iatms2', mt_int, nconstr,iatms2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:1104:62: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 1104 | $ .and. rtdb_get(rtdb,'dft:fatms1', mt_int, nconstr,fatms1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:1105:62: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 1105 | $ .and. rtdb_get(rtdb,'dft:fatms2', mt_int, nconstr,fatms2) )) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:1109:61: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 1109 | if (.not. rtdb_get(rtdb,'dft:dtype', mt_int, nconstr,dtype)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:1754:32: 1752 | call ecce_print1 ('iteration counter', mt_int, iter, 1) | 2 1753 | call ecce_print1 ('iterative total energy difference', 1754 | & mt_dbl, delta, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scf.F:2447:53: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 2447 | if (.not. rtdb_get(rtdb,'dft:owstart',mt_int,2,owstart)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf.F:2449:51: 268 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 2449 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_dump_info.F... Compiling dft_fant.F... dft_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. | 2 ...... 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling dft_printinfo.F... Compiling dft_fock_efield.F... Compiling dft_frac_mo.F... Compiling dft_nwmolden.F... dft_frac_mo.F:59:9: 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) | 2 ...... 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) | 2 ...... 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling dft_spinflip.F... Compiling dft_quickguess.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft' Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... Compiling dft_mxovl.F... Compiling dft_mxspin_ovlp.F... Compiling dft_s2_value.F... Compiling dft_scfcvg.F... Compiling diis_bld12.F... Compiling diis_bsolve.F... Compiling diis_core.F... Compiling diis_driver.F... Compiling diis_hamwgt.F... dft_densm.F:103:59: 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) | 1 ...... 512 | if (.not. rtdb_get(rtdb, 'dft:debugfon', mt_log, 1, debug)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dft_densm.F:146:31: 146 | if (.not. ga_duplicate(g_dens, g_tmp, 'ga_temp')) | 1 ...... 453 | if (.not. ga_duplicate(g_dens, g_tmp, 'ga_temp')) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_fdist_init.F... Compiling cdft_util.F... cdft_util.F:971:11: 432 | if (.not. rtdb_get(rtdb, 'dft:nconstr', mt_int, 1, nconstr)) | 2 ...... 971 | $ multipliers(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a dft_swapab.o dft_main0d.o dft_scf.o print_irrep_occp.o dft_fockbld.o dft_scfutil.o dft_symbr.o dft_pstat.o fukui.o dft_canorg.o dft_diagn.o dft_dump_info.o dft_fant.o dft_printinfo.o dft_fock_efield.o dft_frac_mo.o dft_nwmolden.o dft_spinflip.o dft_quickguess.o dft_dencvg.o dft_densm.o dft_invdiag.o dft_mxovl.o dft_mxspin_ovlp.o dft_s2_value.o dft_scfcvg.o diis_bld12.o diis_bsolve.o diis_core.o diis_driver.o diis_hamwgt.o dft_fdist_init.o cdft_util.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft' Making all in scf_dft_cg gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft_cg' Compiling dft_cscf.F... Compiling dft_cg_answer.F... Compiling dft_cg_info.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) | 2 ...... 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling dft_cg_guess.F... Compiling dft_cg_solve.F... Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... Compiling dft_roks_fock.F... Compiling dft_roks_hessv_2e.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then | 2 ...... 54 | $ nr_gswitch)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_cg_info.F:60:56: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then | 2 ...... 60 | if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). dft_cg_info.F:72:55: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then | 2 ...... 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... dft_cg_solve.F:120:11: 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. | 2 ...... 120 | & ssmear))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) | 2 ...... 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling dft_roks_nr_solve.F... dft_roks_fock.F:385:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 385 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_roks_fock.F:385:46: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 385 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_roks_fock.F:408:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 408 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_roks_fock.F:408:46: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) | 2 ...... 408 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_roks_fock.F:451:58: 259 | if (.not. rtdb_put(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) | 2 ...... 451 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then | 2 ...... 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling dft_roks_search_precond.F... Compiling dft_roks_step_energy.F... Compiling dft_uks_energy.F... Compiling dft_uks_hessv_2e.F... Compiling dft_uks_hessv.F... Compiling dft_uks_nr_solve.F... dft_uks_energy.F:331:49: 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then | 2 ...... 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling dft_uks_search_precond.F... Compiling dft_uks_step_energy.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft_cg' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft_cg' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/scf_dft_cg' Making all in so_dft gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/so_dft' Compiling dft_scf_so.F... Compiling dft_densmso.F... Compiling dft_mxovlso.F... Compiling grad_force_so.F... Compiling dft_gradients_so.F... Compiling vectors_so.F... Compiling grad_dens_so.F... dft_scf_so.F:311:37: 305 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 2 ...... 311 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_scf_so.F:708:60: 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) | 2 ...... 708 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scf_so.F:1289:48: 1254 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) | 2 ...... 1289 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf_so.F:1886:32: 1884 | call ecce_print1 ('iteration counter', mt_int, iter, 1) | 2 1885 | call ecce_print1 ('iterative total energy difference', 1886 | & mt_dbl, -etold+etnew, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scf_so.F:2316:53: 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) | 2 ...... 2316 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_scf_so.F:2341:53: 348 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) | 2 ...... 2341 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) | 2 268 | $ ocdfit = .false. 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling grad1_so.F... Compiling diis_driver_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) | 2 485 | else 486 | call intdd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_gradients_so.F:526:33: 524 | call intd_init(rtdb,2,nmo) | 2 525 | else 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... Compiling diis_core_so.F... Compiling diis_hamwgt_so.F... Compiling diis_refvec_so.F... Compiling movecs_anal_so.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) | 2 ...... 29 | call ga_get(g_err(1),1,i-1,i,i,colre,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:30:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) | 2 ...... 30 | call ga_get(g_err(1),i,i,1,i-1,rowre,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:31:41: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) | 2 ...... 31 | call ga_get(g_err(2),1,i,i,i,colim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:32:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) | 2 ...... 32 | call ga_get(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:42:41: 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) | 2 ...... 42 | call ga_put(g_err(1),1,i,i,i,colre,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:43:43: 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) | 2 ...... 43 | call ga_put(g_err(1),i,i,1,i-1,rowre,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:44:41: 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) | 2 ...... 44 | call ga_put(g_err(2),1,i,i,i,colim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) diis_refvec_so.F:45:43: 20 | call ga_put(g_err(1),1,1,1,1,0.d0,1) | 2 ...... 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling getv_coul.F... Compiling getv_exch0.F... Compiling getv_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, | 2 463 | $ 0.0d0,g_tmp2) 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) movecs_anal_so.F:464:56: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, | 2 463 | $ 0.0d0,g_tmp2) 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling getv_dftxc.F... Compiling sym_mo_adapt_so.F... Compiling sym_char_tab_so.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) | 1 ...... 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling scf_sym_adap_so.F... vectors_so.F:264:48: 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) | 1 ...... 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... Compiling ga_orth_mos_so.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') | 2 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ga_orthog_so.F... Compiling sym_op_cname_so.F... Compiling grad_dens_so2.F... Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... Compiling xc_exso.F... Compiling getv_coul_cd.F... dft_frac_mo_so.F:59:9: 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) | 2 ...... 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/so_dft' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a dft_scf_so.o dft_densmso.o dft_mxovlso.o grad_force_so.o dft_gradients_so.o vectors_so.o grad_dens_so.o grad1_so.o diis_driver_so.o diis_bsolve_so.o diis_bld12_so.o diis_core_so.o diis_hamwgt_so.o diis_refvec_so.o movecs_anal_so.o getv_coul.o getv_exch0.o getv_exchX.o getv_exchY.o getv_exchZ.o getv_dftxc.o sym_mo_adapt_so.o sym_char_tab_so.o scf_sym_adap_so.o sym_mo_ap_op_so.o sym_op_clsfy_so.o ga_orth_mos_so.o ga_orthog_so.o sym_op_cname_so.o grad_dens_so2.o dft_scf_utils_so.o dft_frac_mo_so.o xc_exso.o getv_coul_cd.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/so_dft' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/so_dft' Making all in coulomb gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/coulomb' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/coulomb' Compiling dft_3cincor.F... Compiling dft_mem3c.F... Compiling dft_fitcd.F... Compiling dft_fitvc.F... Compiling dft_genspm.F... Compiling dft_get2eri.F... Compiling dft_getspm.F... Compiling dft_getvc.F... Compiling dft_n3c.F... dft_fitcd.F:93:33: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) | 2 92 | else 93 | call ycopy(nbf_cd*nfit, 0.D0, 0, Dbl_MB(iTvec), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_fitcd.F:202:25: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) | 2 ...... 202 | call ycopy(nbf_cd,0.D0,0,dbl_mb(iTcgtf),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_3cincor.F:91:26: 91 | integer size_atblock | ^ Warning: 'size_atblock' may be used uninitialized [-Wmaybe-uninitialized] gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/coulomb' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/coulomb' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a dft_3cincor.o dft_mem3c.o dft_fitcd.o dft_fitvc.o dft_genspm.o dft_get2eri.o dft_getspm.o dft_getvc.o dft_n3c.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/coulomb' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/coulomb' Making all in xc gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/xc' Compiling xc_getv.F... Compiling xc_getvxc.F... Compiling xc_exact_pot.F... Compiling xc_sicutil.F... Compiling chk_dens.F... Compiling xc_util.F... Compiling xc_chkdispauto.F... Compiling xc_vdw_init.F... Compiling 2ndDerivB97.c... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/xc' xc_util.F:369:55: 364 | xc_getxcfac=rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, | 2 ...... 369 | if(.not.rtdb_get(rtdb, 'dft:libxcon', mt_log, 1, dolibxc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). xc_util.F:464:54: 456 | if (.not.rtdb_put(rtdb,'dft:cam_exch', mt_log, 1, cam_exch)) | 2 ...... 464 | if (.not.rtdb_put(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). 2ndDerivB97.c:405:6: warning: variable 'exaa' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 405 | if(ra > *tol_rho ) { | ^~~~~~~~~~~~~ 2ndDerivB97.c:458:38: note: uninitialized use occurs here 458 | FX[ _FXC_E ] = ScalGGAX*(ra43*exaa + rb43*exbb); | ^~~~ 2ndDerivB97.c:405:3: note: remove the 'if' if its condition is always true 405 | if(ra > *tol_rho ) { | ^~~~~~~~~~~~~~~~~~ 406 | if(*max_pow_u == 2 ){ 407 | gss3tar(ra,gaa,gamma_xss,xss, 408 | &exaa,&Gex_aa_ra,&Gex_aa_gaa, 409 | &Gex_aa_rara,&Gex_aa_ragaa,&Gex_aa_gaagaa); 410 | }else{ 411 | gss5tar(ra,gaa,gamma_xss,xss, 412 | &exaa,&Gex_aa_ra,&Gex_aa_gaa, 413 | &Gex_aa_rara,&Gex_aa_ragaa,&Gex_aa_gaagaa); 414 | } 415 | //Slater-X and derivatives 416 | ra43 = -CX *pow(ra,(4.0/3.0)); 417 | ra13 = -CX43*pow(ra,(1.0/3.0)); 418 | raM23= -CX49*pow(ra,(-2.0/3.0)); 419 | } else { | ~~~~~~ 420 | ra43 = 0.0; | ~~~~~~~~~~~ 2ndDerivB97.c:385:14: note: initialize the variable 'exaa' to silence this warning 385 | double exaa,exbb; | ^ | = 0.0 2ndDerivB97.c:430:6: warning: variable 'exbb' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 430 | if(rb > *tol_rho ) { | ^~~~~~~~~~~~~ 2ndDerivB97.c:458:50: note: uninitialized use occurs here 458 | FX[ _FXC_E ] = ScalGGAX*(ra43*exaa + rb43*exbb); | ^~~~ 2ndDerivB97.c:430:3: note: remove the 'if' if its condition is always true 430 | if(rb > *tol_rho ) { | ^~~~~~~~~~~~~~~~~~ 431 | if(*max_pow_u == 2 ){ 432 | gss3tar(rb,gbb,gamma_xss,xss, 433 | &exbb,&Gex_bb_rb,&Gex_bb_gbb, 434 | &Gex_bb_rbrb,&Gex_bb_rbgbb,&Gex_bb_gbbgbb); 435 | }else{ 436 | gss5tar(rb,gbb,gamma_xss,xss, 437 | &exbb,&Gex_bb_rb,&Gex_bb_gbb, 438 | &Gex_bb_rbrb,&Gex_bb_rbgbb,&Gex_bb_gbbgbb); 439 | } 440 | //Slater-X, more or less 441 | rb43 = -CX *pow(rb,(4.0/3.0)); 442 | rb13 = -CX43*pow(rb,(1.0/3.0)); 443 | rbM23= -CX49*pow(rb,(-2.0/3.0)); 444 | } else { | ~~~~~~ 445 | rb43 = 0.0; | ~~~~~~~~~~~ 2ndDerivB97.c:385:19: note: initialize the variable 'exbb' to silence this warning 385 | double exaa,exbb; | ^ | = 0.0 2ndDerivB97.c:499:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 499 | double Gec_a0=0.0,Gec_b0=0.0; | ^ 2ndDerivB97.c:499:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 499 | double Gec_a0=0.0,Gec_b0=0.0; | ^ 2ndDerivB97.c:558:6: warning: variable 'Gec_a0_ra' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 558 | if(ra > *tol_rho) { | ^~~~~~~~~~~~~ 2ndDerivB97.c:592:27: note: uninitialized use occurs here 592 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; | ^~~~~~~~~ 2ndDerivB97.c:558:3: note: remove the 'if' if its condition is always true 558 | if(ra > *tol_rho) { | ^~~~~~~~~~~~~~~~~ 559 | dft_xckernel_pwlda(ra, 0.0, 560 | FCLDA); 561 | //ec_ra0 *= ra; 562 | ec_a0 =FCLDA[_FXC_E] ; 563 | Gec_a0_ra =FCLDA[_FXC_RA] ; 564 | //Gec_a0_rb =0.0;//FCLDA[_FXC_RB] ; 565 | Gec_a0_rara=FCLDA[_FXC_RARA]; 566 | //Gec_a0_rbrb=0.0;//FCLDA[_FXC_RBRB]; 567 | //Gec_a0_rarb=0.0;//FCLDA[_FXC_RARB]; 568 | } else { | ~~~~~~ 569 | ec_a0 = 0.0; | ~~~~~~~~~~~~ 570 | Gec_a0 = 0.0; | ~~~~~~~~~~~~~ 571 | Gec_a0_rara = 0.0; | ~~~~~~~~~~~~~~~~~~ 572 | } | ~ 2ndDerivB97.c:500:19: note: initialize the variable 'Gec_a0_ra' to silence this warning 500 | double Gec_a0_ra,Gec_a0_rara; | ^ | = 0.0 2ndDerivB97.c:575:6: warning: variable 'Gec_b0_rb' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 575 | if(rb > *tol_rho) { | ^~~~~~~~~~~~~ 2ndDerivB97.c:593:27: note: uninitialized use occurs here 593 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; | ^~~~~~~~~ 2ndDerivB97.c:575:3: note: remove the 'if' if its condition is always true 575 | if(rb > *tol_rho) { | ^~~~~~~~~~~~~~~~~ 576 | dft_xckernel_pwlda(0.0, rb, 577 | FCLDA); 578 | //ec_rb0 *= rb; 579 | ec_b0 =FCLDA[_FXC_E] ; 580 | //Gec_b0_ra =0.0;//FCLDA[_FXC_RA] ; 581 | Gec_b0_rb =FCLDA[_FXC_RB] ; 582 | //Gec_b0_rara=0.0;//FCLDA[_FXC_RARA]; 583 | Gec_b0_rbrb=FCLDA[_FXC_RBRB]; 584 | //Gec_b0_rarb=0.0;//FCLDA[_FXC_RARB]; 585 | } else { | ~~~~~~ 586 | ec_b0 = 0.0; | ~~~~~~~~~~~~ 587 | Gec_b0 = 0.0; | ~~~~~~~~~~~~~ 588 | Gec_b0_rbrb = 0.0; | ~~~~~~~~~~~~~~~~~~ 589 | } | ~ 2ndDerivB97.c:501:19: note: initialize the variable 'Gec_b0_rb' to silence this warning 501 | double Gec_b0_rb,Gec_b0_rbrb; | ^ | = 0.0 6 warnings generated. Compiling xc_eval_basis.F... Compiling a_dist.F... Compiling eumac.F... Compiling qdist.F... Compiling scat_mat.F... Compiling setACmat.F... Compiling xc_becke88.F... Compiling xc_dirac.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) | 2 ...... 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling xc_bnl.F... Compiling xc_dirac_screened.F... Compiling xc_fitv.F... Compiling xc_hfexch.F... Compiling xc_lebedev.F... Compiling xc_lyp88.F... Compiling xc_perdew86.F... Compiling xc_perdew91.F... Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... Compiling xc_rhogen.F... Compiling xc_tabcd.F... Compiling xc_vwn_1.F... Compiling xc_vwn_1_rpa.F... Compiling xc_vwn_2.F... Compiling xc_vwn_3.F... Compiling xc_vwn_4.F... Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... Compiling xc_fd.F... Compiling xc_pbe96.F... Compiling xc_hcth.F... xc_eval_fnl.F:2063:29: 2063 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'laprho' at (1) (rank-1 and scalar) xc_eval_fnl.F:2063:43: 2063 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) Compiling xc_xpbe96.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... Compiling xc_murakn.F... Compiling xc_mitani.F... Compiling xc_mitani_dmr.F... Compiling xc_signf.F... Compiling xc_gill96.F... Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac | ^ Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:30:26: 30 | double precision fac, facl | ^ note: 'fac' was declared here xc_pbe96.F:934:13: 934 | if (id_cpbe.eq.3) then | ^ Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:24:31: 24 | integer ipol, nq, id_cpbe | ^ note: 'id_cpbe' was declared here xc_pbe96.F:374:36: 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then | ^ Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:28:18: 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'lfac' was declared here xc_pbe96.F:1423:13: 1423 | if (nlfac) then | ^ Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:28:25: 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here Compiling xc_cpkzb99.F... Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... Compiling xc_ctpss03.F... Compiling xc_oep.F... Compiling xc_sic_pert.F... Compiling xc_sic.F... Compiling localize_sic.F... Compiling xc_optx.F... Compiling xc_optc.F... Compiling xc_atomblock.F... Compiling xc_replicated.F... Compiling xc_ft97.F... Compiling xc_lb94.F... Compiling xc_cs00.F... Compiling xc_op.F... Compiling xc_kop.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac | ^ Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:30:26: 30 | double precision fac, facl | ^ note: 'fac' was declared here xc_pbe96.F:934:13: 934 | if (id_cpbe.eq.3) then | ^ Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:24:31: 24 | integer ipol, nq, id_cpbe | ^ note: 'id_cpbe' was declared here xc_pbe96.F:374:36: 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then | ^ Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:28:18: 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'lfac' was declared here xc_pbe96.F:1423:13: 1423 | if (nlfac) then | ^ Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:28:25: 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here Compiling xc_bc95.F... Compiling xc_xm05.F... Compiling xc_cm05.F... Compiling xc_xpw6.F... Compiling xc_xvs98.F... Compiling xc_cvs98.F... Compiling xc_xm06.F... Compiling xc_cm06.F... Compiling xc_spbe96.F... Compiling xc_kt1.F... Compiling xc_ssbD_1.F... Compiling xc_s12x.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at1' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:53:26: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at1' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at10' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:54:31: 54 | double precision at, at10, at11, C1, C2, fL, fNL | ^ note: 'at10' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at11' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:54:37: 54 | double precision at, at10, at11, C1, C2, fL, fNL | ^ note: 'at11' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at2' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:53:31: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at2' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at3' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:53:36: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at3' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at4' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:53:41: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at4' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at5' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:53:46: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at5' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at6' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:53:51: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at6' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at7' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:53:56: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at7' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at8' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:53:61: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at8' was declared here xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) | ^ Warning: 'at9' may be used uninitialized [-Wmaybe-uninitialized] xc_xm05.F:53:66: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here Compiling xc_cams12x.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) | ^ Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] xc_cm05.F:275:36: 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss1' was declared here xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) | ^ Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] xc_cm05.F:275:42: 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss2' was declared here xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) | ^ Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] xc_cm05.F:275:48: 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss3' was declared here xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) | ^ Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] xc_cm05.F:275:54: 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here Compiling xc_camb88.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) | ^ Warning: 'sopp1' may be used uninitialized [-Wmaybe-uninitialized] xc_cm05.F:82:41: 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp1' was declared here xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) | ^ Warning: 'sopp2' may be used uninitialized [-Wmaybe-uninitialized] xc_cm05.F:82:47: 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp2' was declared here xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) | ^ Warning: 'sopp3' may be used uninitialized [-Wmaybe-uninitialized] xc_cm05.F:82:54: 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp3' was declared here xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) | ^ Warning: 'sopp4' may be used uninitialized [-Wmaybe-uninitialized] xc_cm05.F:82:61: 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here Compiling xc_att_xc.F... Compiling xc_camxpbe96.F... Compiling xc_camxlsd.F... Compiling xc_xwpbe.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac | ^ Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:30:26: 30 | double precision fac, facl | ^ note: 'fac' was declared here xc_pbe96.F:934:13: 934 | if (id_cpbe.eq.3) then | ^ Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:24:31: 24 | integer ipol, nq, id_cpbe | ^ note: 'id_cpbe' was declared here xc_pbe96.F:374:36: 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then | ^ Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:28:18: 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'lfac' was declared here xc_pbe96.F:1423:13: 1423 | if (nlfac) then | ^ Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:28:25: 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here xc_pbe96.F:1169:72: 1169 | D + d3fAtnumdt2dA/fAtden | ^ Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:107:51: 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA | ^ note: 'dfatnumda' was declared here xc_pbe96.F:1169:72: 1169 | D + d3fAtnumdt2dA/fAtden | ^ Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:107:40: 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA | ^ note: 'dfatnumdt' was declared here xc_pbe96.F:1085:72: 1085 | fAtden3 = fAtden2*fAtden | ^ Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:124:30: 124 | double precision fAtden2 | ^ note: 'fatden2' was declared here xc_pbe96.F:1169:72: 1169 | D + d3fAtnumdt2dA/fAtden | ^ Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:137:34: 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^ note: 'd2fatnumdt2' was declared here xc_pbe96.F:1181:72: 1181 | B (fAtden4) | ^ Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:137:48: 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^ note: 'd2fatnumdtda' was declared here Compiling hse08fx.F... Compiling xc_xsogga.F... Compiling xc_xmvs15.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 | ^ Warning: 'cxa0' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:56:27: 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 | ^ note: 'cxa0' was declared here xc_xsogga.F:287:72: 287 | dfa1dy = CxA1 *mu*dFfracdPON | ^ Warning: 'cxa1' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:56:32: 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 | ^ note: 'cxa1' was declared here xc_xsogga.F:266:72: 266 | fa2 = CxA2 *Ffrac**F2 | ^ Warning: 'cxa2' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:56:37: 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 | ^ note: 'cxa2' was declared here xc_xsogga.F:267:72: 267 | fa3 = CxA3 *Ffrac**F3 | ^ Warning: 'cxa3' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:56:42: 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 | ^ note: 'cxa3' was declared here xc_xsogga.F:268:72: 268 | fa4 = CxA4 *Ffrac**F4 | ^ Warning: 'cxa4' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:56:47: 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 | ^ note: 'cxa4' was declared here xc_xsogga.F:269:72: 269 | fa5 = CxA5 *Ffrac**F5 | ^ Warning: 'cxa5' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:56:52: 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 | ^ note: 'cxa5' was declared here xc_xsogga.F:302:72: 302 | dfb1dy = CxB1 *mu*dFexpdPON | ^ Warning: 'cxb1' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:57:32: 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb1' was declared here xc_xsogga.F:272:72: 272 | fb2 = CxB2 *Fexp**F2 | ^ Warning: 'cxb2' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:57:37: 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb2' was declared here xc_xsogga.F:273:72: 273 | fb3 = CxB3 *Fexp**F3 | ^ Warning: 'cxb3' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:57:42: 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb3' was declared here xc_xsogga.F:274:72: 274 | fb4 = CxB4 *Fexp**F4 | ^ Warning: 'cxb4' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:57:47: 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb4' was declared here xc_xsogga.F:275:72: 275 | fb5 = CxB5 *Fexp**F5 | ^ Warning: 'cxb5' may be used uninitialized [-Wmaybe-uninitialized] xc_xsogga.F:57:52: 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here Compiling xc_xm11.F... Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) | ^ Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:190:72: 190 | fa2 = CcA(2) *Ffrac**F2 | ^ Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'cca[2]' was declared here xc_csogga.F:191:72: 191 | fa3 = CcA(3) *Ffrac**F3 | ^ Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'cca[3]' was declared here xc_csogga.F:192:72: 192 | fa4 = CcA(4) *Ffrac**F4 | ^ Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'cca[4]' was declared here xc_csogga.F:193:72: 193 | fa5 = CcA(5) *Ffrac**F5 | ^ Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'cca[5]' was declared here xc_csogga.F:65:40: 65 | double precision CcA(0:5),CcB(0:5) | ^ Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:196:72: 196 | fb2 = CcB(2) *Fexp**F2 | ^ Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:40: 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[2]' was declared here xc_csogga.F:197:72: 197 | fb3 = CcB(3) *Fexp**F3 | ^ Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:40: 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[3]' was declared here xc_csogga.F:198:72: 198 | fb4 = CcB(4) *Fexp**F4 | ^ Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:40: 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[4]' was declared here xc_csogga.F:199:72: 199 | fb5 = CcB(5) *Fexp**F5 | ^ Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] xc_csogga.F:65:40: 65 | double precision CcA(0:5),CcB(0:5) | ^ note: 'ccb[5]' was declared here Compiling steric_energy.F... Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... Compiling ts_eval_fnl.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 | 2 ...... 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling ts_tf.F... Compiling ts_vw.F... Compiling xc_xn12.F... Compiling xc_xscan.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc00' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:196:11: 196 | CC00 = 1.00000D+00 | ^ note: 'cc00' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc01' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:197:11: 197 | CC01 = 5.07880D-01 | ^ note: 'cc01' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc02' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:198:11: 198 | CC02 = 1.68233D-01 | ^ note: 'cc02' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc03' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:199:11: 199 | CC03 = 1.28887D-01 | ^ note: 'cc03' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc10' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:200:11: 200 | CC10 = 8.60211D-02 | ^ note: 'cc10' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc11' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:201:11: 201 | CC11 = -1.71008D+01 | ^ note: 'cc11' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc12' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:202:11: 202 | CC12 = 6.50814D+01 | ^ note: 'cc12' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc13' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:203:11: 203 | CC13 = -7.01726D+01 | ^ note: 'cc13' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc20' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:204:11: 204 | CC20 = -3.90755D-01 | ^ note: 'cc20' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc21' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:205:11: 205 | CC21 = 5.13392D+01 | ^ note: 'cc21' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc22' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:206:11: 206 | CC22 = -1.66220D+02 | ^ note: 'cc22' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc23' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:207:11: 207 | CC23 = 1.42738D+02 | ^ note: 'cc23' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc30' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:208:11: 208 | CC30 = 4.03611D-01 | ^ note: 'cc30' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc31' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:209:11: 209 | CC31 = -3.44631D+01 | ^ note: 'cc31' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc32' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:210:11: 210 | CC32 = 7.61661D+01 | ^ note: 'cc32' was declared here xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 | ^ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] xc_xn12.F:211:11: 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here Compiling xc_cscan.F... Compiling xc_xscanl.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) | ^ Warning: 'dfada' may be used uninitialized [-Wmaybe-uninitialized] xc_xscan.F:154:28: 154 | double precision dFada | ^ note: 'dfada' was declared here xc_xscan.F:310:72: 310 | dxda = 2d0*rB2*exp2*x2*(2d0*rB3*oma2 - 1d0)*dregalpha | ^ Warning: 'dregalpha' may be used uninitialized [-Wmaybe-uninitialized] xc_xscan.F:145:42: 145 | double precision regalpha, dregalpha | ^ note: 'dregalpha' was declared here xc_xscan.F:232:72: 232 | oma = 1d0 - regalpha | ^ Warning: 'regalpha' may be used uninitialized [-Wmaybe-uninitialized] xc_xscan.F:145:31: 145 | double precision regalpha, dregalpha | ^ note: 'regalpha' was declared here xc_xscan.F:298:72: 298 | dadr = 5d0/3d0*(p - a)*tauU*rrho/(tauU +1d-4*facttwo**f53) | ^ Warning: 'a' may be used uninitialized [-Wmaybe-uninitialized] xc_xscan.F:135:32: 135 | double precision p, p14, a, g2 | ^ note: 'a' was declared here xc_xscan.F:323:72: 323 | dFada = -(rC1*exp4 + rD*exp5*rC2)/oma2 | ^ Warning: 'exp4' may be used uninitialized [-Wmaybe-uninitialized] xc_xscan.F:143:45: 143 | double precision exp1, exp2, exp3, exp4, exp5 | ^ note: 'exp4' was declared here xc_xscan.F:329:72: 329 | dFada = -rD*exp5*rC2/oma2*dregalpha | ^ Warning: 'exp5' may be used uninitialized [-Wmaybe-uninitialized] xc_xscan.F:143:51: 143 | double precision exp1, exp2, exp3, exp4, exp5 | ^ note: 'exp5' was declared here xc_xscan.F:281:72: 281 | Fx = G*(H + Fa*(rH0 - H)) | ^ Warning: 'fa' may be used uninitialized [-Wmaybe-uninitialized] xc_xscan.F:149:29: 149 | double precision Fx, Fa | ^ note: 'fa' was declared here xc_xscan.F:337:72: 337 | dFxdg = dFxda*dadg + dFxdp*dpdg | ^ Warning: 'dadg' may be used uninitialized [-Wmaybe-uninitialized] xc_xscan.F:159:32: 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadg' was declared here xc_xscan.F:336:72: 336 | dFxdr = dFxda*dadr + dFxdp*dpdr | ^ Warning: 'dadr' may be used uninitialized [-Wmaybe-uninitialized] xc_xscan.F:159:42: 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadr' was declared here xc_xscan.F:338:72: 338 | dFxdt = dFxda*dadt | ^ Warning: 'dadt' may be used uninitialized [-Wmaybe-uninitialized] xc_xscan.F:159:37: 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here Compiling xc_cscanl.F... Compiling ts_pc.F... Compiling xc_xncap.F... Compiling xc_xr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) | ^ Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] xc_cscan.F:115:26: 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn | ^ note: 'fca' was declared here xc_cscan.F:338:72: 338 | dfcadg = dfcada*dalphadg | ^ Warning: 'dfcada' may be used uninitialized [-Wmaybe-uninitialized] xc_cscan.F:115:33: 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn | ^ note: 'dfcada' was declared here xc_cscan.F:323:72: 323 | dalphadn = 5d0/3d0*(p/ds-alpha)*tueg/((tueg+1d-4*ds)*ntot) | ^ Warning: 'alpha' may be used uninitialized [-Wmaybe-uninitialized] xc_cscan.F:113:28: 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'alpha' was declared here xc_cscan.F:338:72: 338 | dfcadg = dfcada*dalphadg | ^ Warning: 'dalphadg' may be used uninitialized [-Wmaybe-uninitialized] xc_cscan.F:113:58: 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadg' was declared here xc_cscan.F:330:72: 330 | dfcadn = dfcada*dalphadn | ^ Warning: 'dalphadn' may be used uninitialized [-Wmaybe-uninitialized] xc_cscan.F:113:49: 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadn' was declared here xc_cscan.F:346:72: 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) | ^ Warning: 'dalphadt' may be used uninitialized [-Wmaybe-uninitialized] xc_cscan.F:113:67: 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here Compiling xc_xr2scanl.F... Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) | ^ Warning: 'dtdgb' may be used uninitialized [-Wmaybe-uninitialized] xc_cscanl.F:112:49: 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ note: 'dtdgb' was declared here xc_cscanl.F:361:72: 361 | Lmat(n,2) = Lmat(n,2) + ntot*dfcadt*dtdlb*(Ec0-Ec1) | ^ Warning: 'dtdlb' may be used uninitialized [-Wmaybe-uninitialized] xc_cscanl.F:112:63: 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ note: 'dtdlb' was declared here xc_cscanl.F:355:72: 355 | Amat(n,2) = Amat(n,2) + vcn + ntot*dfcadt*(Ec0-Ec1)*dtdnb | ^ Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] xc_cscanl.F:112:35: 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ note: 'dtdnb' was declared here Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... Compiling xc_vdw_main.F... Compiling xc_vdw_util.F... xc_vdw_main.F:516:53: 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) | 2 ...... 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/xc' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/xc' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a xc_getv.o xc_getvxc.o xc_exact_pot.o xc_sicutil.o chk_dens.o xc_util.o xc_chkdispauto.o xc_vdw_init.o 2ndDerivB97.o xc_eval_basis.o a_dist.o eumac.o qdist.o scat_mat.o setACmat.o xc_becke88.o xc_dirac.o xc_bnl.o xc_dirac_screened.o xc_fitv.o xc_hfexch.o xc_lebedev.o xc_lyp88.o xc_perdew86.o xc_perdew91.o xc_pw91lda.o xc_pw91ldag.o xc_rhogen.o xc_tabcd.o xc_vwn_1.o xc_vwn_1_rpa.o xc_vwn_2.o xc_vwn_3.o xc_vwn_4.o xc_vwn_5.o xc_eval_fnl.o xc_fd.o xc_pbe96.o xc_hcth.o xc_xpbe96.o xc_xpw91.o xc_tarad.o xc_murakn.o xc_mitani.o xc_mitani_dmr.o xc_signf.o xc_gill96.o xc_xmpw91.o xc_xpkzb99.o xc_cpkzb99.o xc_cMpbe96.o xc_xtpss03.o xc_ctpss03.o xc_oep.o xc_sic_pert.o xc_sic.o localize_sic.o xc_optx.o xc_optc.o xc_atomblock.o xc_replicated.o xc_ft97.o xc_lb94.o xc_cs00.o xc_op.o xc_kop.o xc_bc95.o xc_xm05.o xc_cm05.o xc_xpw6.o xc_xvs98.o xc_cvs98.o xc_xm06.o xc_cm06.o xc_spbe96.o xc_kt1.o xc_ssbD_1.o xc_s12x.o xc_cams12x.o xc_camb88.o xc_att_xc.o xc_camxpbe96.o xc_camxlsd.o xc_xwpbe.o hse08fx.o xc_xsogga.o xc_xmvs15.o xc_xm11.o xc_xmn12.o xc_xmn15.o xc_csogga.o xc_cm11.o steric_energy.o xc_3rd_deriv.o xc_xpw86.o xc_xb86b.o xc_xdm.o ts_eval_fnl.o ts_tf.o ts_vw.o xc_xn12.o xc_xscan.o xc_cscan.o xc_xscanl.o xc_cscanl.o ts_pc.o xc_xncap.o xc_xncap.o xc_xr2scan.o xc_xr2scanl.o xc_cr2scan.o xc_cr2scanl.o xc_hcth_extra.o xc_rhogen_adft.o xc_tabcd_adft.o xc_vdw_main.o xc_vdw_util.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/xc' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/xc' Making all in util gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/util' Compiling ga_chol_seq.F... Compiling ga_inv_seq.F... Compiling dft_invio.F... Compiling dft_print_mats.F... Compiling dft_save_mats.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/util' dft_print_mats.F:85:27: 62 | call ga_get(g_s, ibf, ibf, jbf, jbf, val, 1) | 2 ...... 85 | call ga_get(g_svecs, ibf, ibf, jbf, jbf, val, 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_gather.F... Compiling dft_header.F... Compiling dft_mpole.F... Compiling dft_scatter.F... Compiling dft_tstamp.F... Compiling dft_pstrace.F... Compiling get_col.F... Compiling movecs_log.F... Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... dft_frozemb_fde.F:238:20: 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then | 2 ...... 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_frozemb_fde.F:360:41: 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, | 1 Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) dft_frozemb_fde.F:492:31: 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) | 2 ...... 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling dft_genutils.F... dft_genutils.F:125:28: 36 | call ga_check_handle (g_a, | 2 ...... 125 | call ga_check_handle (g_a, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_genutils.F:128:23: 39 | call ga_inquire (g_a, dtype, n1, n2) | 2 ...... 128 | call ga_inquire (g_a, dtype, n1, n2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_utilmap.F:68:41: 68 | integer lo(3),hi(3),ld(2),ld12,offs | ^ Warning: 'offs' may be used uninitialized [-Wmaybe-uninitialized] Compiling dft_cholinv.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/util' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/util' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a ga_chol_seq.o ga_inv_seq.o dft_invio.o dft_print_mats.o dft_save_mats.o dft_gather.o dft_header.o dft_mpole.o dft_scatter.o dft_tstamp.o dft_pstrace.o get_col.o movecs_log.o nbf_to_mbf.o dft_frozemb.o dft_frozemb_fde.o int_1e_fde.o sca_lab_mat.o dft_utilmap.o dft_genutils.o dft_cholinv.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/util' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/util' Making all in grid gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/grid' Compiling grid_sic.F... Compiling grid_checks.F... Compiling grid_balance.F... Compiling grid_rtrunc.F... Compiling grid_atom_type_info.F... Compiling grid_setquad.F... Compiling grid_setrad.F... Compiling grid_setang.F... Compiling grid_invariant.F... Compiling grid_list.F... Compiling grid_setspac_params.F... grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. | 2 ...... 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling grid_acc_def.F... Compiling grid_memory.F... grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) | 2 ...... 235 | call ycopy(9,qrot,1,qin,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_invariant.F:107:22: 107 | call ycopy(9,qrot,1,c,1) | 1 ...... 151 | call ycopy(9,0d0,0,qrot, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling grid_update_rtdb.F... Compiling grid_tasks.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') | 2 109 | if(llind) then 110 | call ga_dgop(msg_igop_tru1,exex,ntypes,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_rtrunc.F:112:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') | 2 ...... 112 | call ga_dgop(msg_igop_tru4,shiftm,ntypes,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_rtrunc.F:116:33: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') | 2 ...... 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) | 2 ...... 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_update_rtdb.F:36:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) | 2 ...... 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling grid_gen_pts.F... Compiling grid_setspac.F... Compiling grid_neighb.F... Compiling grid_cleanup.F... grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) | 2 ...... 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). grid_acc_def.F:598:56: 420 | & job_grid_acc)) | 2 ...... 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling grid_gaussq.F... Compiling grid_finpts.F... Compiling grid_init.F... Compiling grid_loop.F... Compiling grid_xcfit.F... Compiling dftg_loop.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/grid' grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) | 2 ...... 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... Compiling grid_sswold.F... Compiling grid_beckew.F... Compiling grid_signf.F... Compiling grid_quadvw.F... Compiling grid_quadvw1.F... Compiling grid_bucket.F... Compiling grid_utils.F... Compiling grid_sympts.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 | ^ Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] grid_sswold.F:36:26: 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here Compiling grid_qpts.F... Compiling grid_quadv0.F... Compiling grid_quadv0a.F... Compiling grid_quadv0b.F... grid_sympts.F:146:17: 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) | 1 ...... 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling grid_quadvc.F... Compiling grid_file.F... Compiling grid_eaf.F... grid_quadv0.F:477:48: 218 | & pname//'could not open grid file',0,DISK_ERR) | 2 ...... 477 | P (pname//'failed destroy',g_dens,GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0.F:642:51: 218 | & pname//'could not open grid file',0,DISK_ERR) | 2 ...... 642 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0.F:804:60: 200 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) | 2 ...... 804 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). grid_quadv0.F:936:47: 218 | & pname//'could not open grid file',0,DISK_ERR) | 2 ...... 936 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_quadv0a.F:237:34: 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes | 1 ...... 274 | call ga_dgop(2015, q_becke , ncenters, '+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) | 2 ...... 302 | & bas_cent_info_fde, bas_cset_info_fde) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). grid_quadv0b.F:302:30: 289 | & iniz, docset, bas_cent_info, bas_cset_info) | 2 ...... 302 | & bas_cent_info_fde, bas_cset_info_fde) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). grid_quadv0b.F:745:28: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) | 2 ...... 745 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:770:48: 711 | & 0d0,0d0,0d0,0d0, | 2 ...... 770 | E Dbl_MB(iEmat), Dbl_MB(iFmat), qxyz,xyz, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_quadv0b.F:770:53: 711 | & 0d0,0d0,0d0,0d0, | 2 ...... 770 | E Dbl_MB(iEmat), Dbl_MB(iFmat), qxyz,xyz, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_quadv0b.F:778:29: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) | 2 ...... 778 | & .false.,0d0,0d0, dbl_mb(k_scr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:806:29: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) | 2 ...... 806 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:830:26: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) | 2 ...... 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then | ^ Warning: 'oprint_qbecke' may be used uninitialized [-Wmaybe-uninitialized] grid_quadv0a.F:63:27: 63 | logical oprint_qbecke | ^ note: 'oprint_qbecke' was declared here grid_quadv0b.F:467:72: 467 | & ttau_fde, kske, do_xdm) | ^ Warning: 'ilap_fde' may be used uninitialized [-Wmaybe-uninitialized] grid_quadv0b.F:92:32: 92 | integer llap_fde, ilap_fde | ^ note: 'ilap_fde' was declared here grid_quadv0.F:844:72: 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) | ^ Warning: 'ixyz_fde' may be used uninitialized [-Wmaybe-uninitialized] grid_quadv0.F:149:22: 149 | integer ixyz_fde, lxyz_fde | ^ note: 'ixyz_fde' declared here grid_quadv0.F:844:72: 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) | ^ Warning: 'icmat3_fde' may be used uninitialized [-Wmaybe-uninitialized] grid_quadv0.F:135:36: 135 | integer lCmat3_fde, iCmat3_fde | ^ note: 'icmat3_fde' declared here grid_quadv0.F:844:72: 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) | ^ Warning: 'icmat2_fde' may be used uninitialized [-Wmaybe-uninitialized] grid_quadv0.F:134:36: 134 | integer lCmat2_fde, iCmat2_fde | ^ note: 'icmat2_fde' declared here grid_quadv0.F:844:72: 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) | ^ Warning: 'iamat3_fde' may be used uninitialized [-Wmaybe-uninitialized] grid_quadv0.F:132:36: 132 | integer lAmat3_fde, iAmat3_fde | ^ note: 'iamat3_fde' declared here grid_quadv0.F:844:72: 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) | ^ Warning: 'iamat2_fde' may be used uninitialized [-Wmaybe-uninitialized] grid_quadv0.F:131:36: 131 | integer lAmat2_fde, iAmat2_fde | ^ note: 'iamat2_fde' declared here grid_quadv0.F:844:72: 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) | ^ Warning: 'icetobfr_fde' may be used uninitialized [-Wmaybe-uninitialized] grid_quadv0.F:125:26: 125 | integer icetobfr_fde, lcetobfr_fde | ^ note: 'icetobfr_fde' declared here grid_quadv0.F:844:72: 844 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) | ^ Warning: 'irdens_atom_fde' may be used uninitialized [-Wmaybe-uninitialized] grid_quadv0.F:126:29: 126 | integer irdens_atom_fde, lrdens_atom_fde | ^ note: 'irdens_atom_fde' declared here gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/grid' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/grid' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a grid_sic.o grid_checks.o grid_balance.o grid_rtrunc.o grid_atom_type_info.o grid_setquad.o grid_setrad.o grid_setang.o grid_invariant.o grid_list.o grid_setspac_params.o grid_acc_def.o grid_memory.o grid_update_rtdb.o grid_tasks.o grid_gen_pts.o grid_setspac.o grid_neighb.o grid_cleanup.o grid_gaussq.o grid_finpts.o grid_init.o grid_loop.o grid_xcfit.o dftg_loop.o grid_pscreen.o grid_sphere.o grid_ssw.o grid_sswold.o grid_beckew.o grid_signf.o grid_quadvw.o grid_quadvw1.o grid_bucket.o grid_utils.o grid_sympts.o grid_qpts.o grid_quadv0.o grid_quadv0a.o grid_quadv0b.o grid_quadvc.o grid_file.o grid_eaf.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/grid' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/grid' Making all in dftgrad gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/dftgrad' Compiling dft_grad_top.F... Compiling dftg_getxc.F... Compiling dft_gradients.F... Compiling grad_dft.F... Compiling dftg_getcden.F... Compiling dftg_getxden.F... Compiling dftg_gridpart.F... Compiling dftg_gridv0a.F... Compiling dftg_gridv0.F... Compiling dftg_gridv0b.F... Compiling dftg_griddo.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/dftgrad' dftg_gridv0a.F:147:56: 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) | 2 ...... 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dftg_gridv0a.F:162:72: 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) | 2 ...... 544 | if (.not.rtdb_get(rtdb, 'dft:xdm', mt_int, 1, xdmdisp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dft_gradients.F:571:22: 550 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 2 ...... 571 | $ lforce, dbl_mb(k_force))) call errquit | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_gradients.F:616:34: 614 | call intdd_init(rtdb,2,nmo) | 2 615 | else 616 | call intdd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_gradients.F:657:33: 655 | call intd_init(rtdb,2,nmo) | 2 656 | else 657 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dftg_gridv0b.F:332:22: 294 | & natoms, 1,1,1, | 2 ...... 332 | N natoms, curatoms, ncuratoms, 1, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dftg_gridv0b.F:574:14: 549 | & 0d0,0,3*ncuratoms, | 2 ...... 574 | & curatoms, ncuratoms, 1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) | 2 ...... 195 | & ldew))ldew=.true. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dftg_gridv0.F:33:28: 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-2 and scalar) dftg_gridv0.F:33:33: 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... Compiling dint_block_j.F... Compiling j_nucder_gen.F... Compiling dftg_beckew.F... Compiling dftg_wderiv.F... Compiling dftg_gridssw.F... dftg_grad2.F:35:45: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) dftg_grad2.F:35:51: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) Compiling dftg_gridsswold.F... dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) dftg_cdfit.F:31:48: 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) dftg_cdfit.F:31:51: 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) Compiling dftg_signf.F... j_nucder_gen.F:21:55: 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) j_nucder_gen.F:38:49: 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) Compiling dftg_quadv0b_adft.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/dftgrad' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/dftgrad' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a dft_grad_top.o dftg_getxc.o dft_gradients.o grad_dft.o dftg_getcden.o dftg_getxden.o dftg_gridpart.o dftg_gridv0a.o dftg_gridv0.o dftg_gridv0b.o dftg_griddo.o dftg_cdfit.o dftg_quadv0b.o dftg_grad2.o dint_block_j.o j_nucder_gen.o dftg_beckew.o dftg_wderiv.o dftg_gridssw.o dftg_gridsswold.o dftg_signf.o dftg_quadv0b_adft.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/dftgrad' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/dftgrad' Making all in lr_tddft gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft' Compiling tddft_energy.F... Compiling tddft_input.F... Compiling tddft_init.F... Compiling tddft_memory.F... Compiling tddft_iguess.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) | 2 ...... 105 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_input.F:414:56: 170 | if (.not.rtdb_get(rtdb,'tddft:singlet',mt_log,1,singlet)) | 2 ...... 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling tddft_dump.F... Compiling tddft_davidson.F... tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 2 ...... 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_energy.F:308:56: 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) | 2 ...... 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling tddft_transfm.F... Compiling tddft_contract.F... Compiling tddft_epsilon.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 151 | if (.not.rtdb_get(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_init.F:200:56: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 200 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:202:57: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 202 | if (.not.rtdb_get(rtdb,'dft:nlxfac',mt_log,numfunc,nlxfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:204:56: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 204 | if (.not.rtdb_get(rtdb,'dft:lcfac',mt_log,numfunc,lcfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:206:57: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 206 | if (.not.rtdb_get(rtdb,'dft:nlcfac',mt_log,numfunc,nlcfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:208:57: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 208 | if (.not.rtdb_get(rtdb,'dft:xccomb',mt_log,numfunc,xccomb)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:248:52: 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) | 2 ...... 248 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). tddft_init.F:380:57: 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) | 2 ...... 380 | if (.not.rtdb_put(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_init.F:382:55: 238 | if (.not.rtdb_put(rtdb,'tddft:nroots',mt_int,1,nroots)) | 2 ...... 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_subspace.F... Compiling tddft_diagon.F... tddft_iguess.F:172:64: 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) | 2 ...... 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_residual.F... Compiling tddft_analysis.F... Compiling tddft_dftinit.F... Compiling tddft_finalize.F... tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) | 2 ...... 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_schmidt.F... Compiling tddft_fold.F... Compiling tddft_bdtensor.F... Compiling tddft_patch.F... Compiling tddft_civecs_phase.F... Compiling tddft_oscstr.F... Compiling tddft_checkpoint.F... Compiling tddft_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... tddft_analysis.F:253:46: 228 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) | 2 ...... 253 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_analysis.F:1882:53: 1552 | + 1,osc_str)) then | 2 ...... 1882 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_analysis.F:1901:40: 1552 | + 1,osc_str)) then | 2 ...... 1901 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_analysis.F:1909:40: 1552 | + 1,osc_str)) then | 2 ...... 1909 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling tddft_lanczos.F... Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) | 2 ...... 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_prod_v.F... Compiling tddft_basis.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft' tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, 144 | 1 calc_type_save)) calc_type_save=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_lanczos.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 ...... 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) | 2 160 | & lecut = .false. 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) | 2 ...... 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, 144 | 1 calc_type_save)) calc_type_save=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tddft_lanczos_tda.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 ...... 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling tddft_fock_fit.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a tddft_energy.o tddft_input.o tddft_init.o tddft_memory.o tddft_iguess.o tddft_dump.o tddft_davidson.o tddft_transfm.o tddft_contract.o tddft_epsilon.o tddft_subspace.o tddft_diagon.o tddft_residual.o tddft_analysis.o tddft_dftinit.o tddft_finalize.o tddft_schmidt.o tddft_fold.o tddft_bdtensor.o tddft_patch.o tddft_civecs_phase.o tddft_oscstr.o tddft_checkpoint.o tddft_restart.o tddft_s2.o tddft_simpleso.o tddft_lanczos.o tddft_lanczos_tda.o tddft_dipole.o tddft_prod_v.o tddft_basis.o tddft_fock_fit.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft' Making all in lr_tddft_grad gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft_grad' Compiling tddft_gradient.F... Compiling tddft_grad_init.F... Compiling tddft_grad_input.F... Compiling tddft_grad_finalize.F... Compiling tddft_grad_print_info.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). tddft_gradient.F:475:61: 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 2 ...... 475 | if (.not. rtdb_put(rtdb,'dft:converged', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). tddft_gradient.F:486:49: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 2 ...... 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_ints.F... Compiling tddft_grad_print_header.F... Compiling tddft_grad_e.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) | 2 ...... 45 | & 1,solve_thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) | 2 ...... 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). tddft_grad_init.F:201:53: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) | 2 ...... 201 | if (.not.rtdb_get(rtdb,'dft:delta_ac',mt_dbl,1,shift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_grad_init.F:412:24: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) | 2 ...... 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling tddft_grad_root_e.F... Compiling tddft_grad_mo.F... Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... Compiling tddft_grad_load_xy.F... Compiling tddft_grad_tp.F... Compiling tddft_grad_compute_t.F... Compiling tddft_grad_r.F... Compiling tddft_grad_compute_r.F... Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) | 2 ...... 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling tddft_grad_solve.F... Compiling tddft_grad_epsilon.F... Compiling tddft_grad_solve_product.F... Compiling tddft_grad_solve_precond.F... Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) | 2 ...... 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... Compiling tddft_grad_grad_1e.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) | 2 ...... 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... Compiling tddft_grad_print_array.F... Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... Compiling tddft_grad_gxc.F... Compiling tddft_grad_irreg_acc.F... tddft_grad_compute_g.F:826:42: 624 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) | 2 ...... 826 | call tddft_grad_print_array(1,1,g_wp_ao,dble(ipol)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_grad_compute_g.F:853:39: 590 | & g_d, dum, dum, g_rhs_xc, calc_type, | 2 ...... 853 | & dbl_mb(k_frc_df0), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tddft_grad_compute_g.F:953:47: 590 | & g_d, dum, dum, g_rhs_xc, calc_type, | 2 ...... 953 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling tddft_grad_fxc_l.F... Compiling tddft_grad_fix_exc.F... Compiling tddft_grad_store_gradient.F... Compiling tddft_grad_util_print.F... Compiling tddft_grad_solve_load_x.F... Compiling tddft_grad_solve_save_x.F... Compiling tddft_grad_dxcdmat.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) | 2 ...... 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling tddft_grad_dfxc.F... Compiling tddft_grad_quadv0b.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft_grad' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft_grad' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/lr_tddft_grad' Making all in zora gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/zora' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/zora' Compiling dft_zora_utils.F... Compiling dft_zora_utils_so.F... Compiling dft_zora_rhos.F... Compiling dft_zora_rhos_so.F... Compiling gridNuclearPotential.F... Compiling gridHartreePotential.F... Compiling gridQpqPotential.F... Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) | 2 ...... 746 | & dbl_mb(k_efcc))) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_zora_rhos_so.F:851:49: 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) | 2 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') | 2 284 | call ga_dgop(20166103, ener_scal, 1, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling dft_zora_EPR-NMR_tools.F... Compiling zora_getv_EPR.F... dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis | 2 ...... 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling calc_zora_EPR.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl | ^ Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] dft_zora_utils.F:44:50: 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here Compiling dft_zora_Hyperfine.F... Compiling zora_getv_HFine.F... dft_zora_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... 426 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... Compiling zora_getv_so.F... Compiling calc_EFG.F... Compiling calc_zora_sf.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 ...... 1086 | $ giaoatoms,atomnr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_zora_NMR.F:66:32: 66 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) | 1 ...... 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_rhos.F:564:38: 553 | $ 1,efgz4atoms)) | 2 ...... 564 | $ efgz4atoms,atomnr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_zora_rhos.F:570:41: 570 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) | 1 ...... 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_rhos.F:368:19: 368 | call ga_zero(g_orbi) | 1 ...... 492 | call ga_zero(g_densZ4(ispin)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). dft_zora_rhos.F:369:18: 369 | call ga_put(g_orbi,1,nbf,iorb,iorb, | 1 ...... 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). dft_zora_rhos.F:373:27: 317 | & g_orb,g_orb,0.d00,g_dens_sf) | 2 ...... 373 | & g_orbj,g_orbi,0.d00,g_dens_sf) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). dft_zora_rhos.F:376:27: 376 | if (.not. ga_destroy(g_orbi)) call errquit( | 1 ...... 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). Compiling calc_zora_so.F... Compiling calc_zora_facs.F... Compiling get_ints_zora.F... Compiling zora_recalc.F... zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here zora_getv_sf.F:294:72: 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here dft_zora_EPR.F:378:72: 378 | factor=(-0.25d0)*coeffpol*ppt | ^ Warning: 'coeffpol' may be used uninitialized [-Wmaybe-uninitialized] dft_zora_EPR.F:339:39: 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here zora_getv_so.F:283:72: 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) | ^ Warning: 'ipol' may be used uninitialized [-Wmaybe-uninitialized] dft_zora_rhos.F:453:24: 453 | integer ispin,ipol,iorb,porb,nbf | ^ note: 'ipol' declared here dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) | ^ Warning: 'noc1' may be used uninitialized [-Wmaybe-uninitialized] dft_zora_rhos.F:458:18: 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) | 2 ...... 1515 | $ hfineatoms,atomnr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dft_zora_Hyperfine.F:48:32: 48 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_Hyperfine.F:814:72: 814 | & nexc) | ^ Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] dft_zora_Hyperfine.F:782:33: 782 | integer l_zetanuc,k_zetanuc | ^ note: 'k_zetanuc' declared here dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) | 2 ...... 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). dft_zora_EPR-NMR_tools.F:1777:48: 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) | 2 ...... 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/zora' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/zora' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a dft_zora_utils.o dft_zora_utils_so.o dft_zora_rhos.o dft_zora_rhos_so.o gridNuclearPotential.o gridHartreePotential.o gridQpqPotential.o grid_moments.o zora_getv_EFGZ4_SR.o calc_zora_EFGZ4_SR.o zora_getv_EFGZ4_SO.o calc_zora_EFGZ4_SO.o dft_zora_NMR.o zora_getv_NMRCS_SR.o calc_zora_NMRCS_SR.o dft_zora_EPR.o dft_zora_EPR-NMR_tools.o zora_getv_EPR.o calc_zora_EPR.o dft_zora_Hyperfine.o zora_getv_HFine.o calc_zora_HFine.o zora_getv_sf.o zora_getv_so.o calc_EFG.o calc_zora_sf.o calc_zora_so.o calc_zora_facs.o get_ints_zora.o zora_recalc.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/zora' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/zora' Making all in spec gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/spec' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/spec' Compiling dft_vspec.F... Compiling dft_vspec_so.F... Compiling dft_xps.F... Compiling dft_polfromsos.F... dft_vspec.F:108:57: 75 | if (.not. rtdb_get(rtdb,'dft:write_vspec',mt_log,1,write_vspec)) | 2 ...... 108 | if (.not. rtdb_get(rtdb,'dft:nexcite_win',mt_int,1,nexcite_win)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/spec' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/spec' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a dft_vspec.o dft_vspec_so.o dft_xps.o dft_polfromsos.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/spec' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/spec' Making all in rt_tddft gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft' Compiling rt_tddft.F... Making all in matutils gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/matutils' rt_tddft.F:60:9: 56 | & cam_exch)) cam_exch=.false. | 2 ...... 60 | & cam_omega)) cam_omega=0.d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling convert_d2z.F... Compiling convert_z2d.F... Compiling pack_buffer2ga.F... Compiling pack_ga2buffer.F... Compiling matutils.F... Compiling dmat_io.F... Compiling zmat_diag.F... Compiling zmat_inv.F... pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling zmat_checksum.F... dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dmat_io.F:154:72: 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling zmat_spectral_range.F... Compiling zmat_max_abs_elem.F... zmat_checksum.F:44:72: 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling zmat_compare.F... Compiling elem_compare.F... zmat_spectral_range.F:55:72: 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_max_abs_elem.F:47:72: 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling calc_array_partitioning.F... zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_inv.F:62:72: 62 | $ call errquit (pname//"size of ainv must match size of a") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_diag.F:451:72: 451 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_diag.F:66:72: 66 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) zmat_diag.F:701:72: 701 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) matutils.F:458:72: 458 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:489:42: 473 | call ga_put (g_a, i,i,i,i, one, 1) | 2 ...... 489 | call ga_put (g_a, i,i,i,i, zone, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). matutils.F:499:72: 499 | call errquit (pname//"unsupported data type") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:399:72: 399 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:339:72: 339 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:196:72: 196 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:542:72: 542 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) matutils.F:920:72: 920 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/matutils' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a convert_d2z.o convert_z2d.o pack_buffer2ga.o pack_ga2buffer.o matutils.o dmat_io.o zmat_diag.o zmat_inv.o zmat_checksum.o zmat_spectral_range.o zmat_max_abs_elem.o zmat_compare.o elem_compare.o calc_array_partitioning.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/matutils' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/matutils' Making all in rtutils gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/rtutils' Compiling rt_tddft_debug.F... Compiling rt_tddft_header.F... Compiling rt_tddft_output.F... Compiling rt_tddft_calc.F... Compiling rt_tddft_movecs_gs.F... Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_moocc.F... Compiling rt_tddft_atpoint.F... Compiling rt_tddft_snapshot.F... Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_estimate_rem.F... Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_excite.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:61:72: 61 | $ call errquit (pname//"g_maskd must be dbl or dcpl",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:69:72: 69 | $ 0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:73:72: 73 | $ 0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:81:72: 81 | $ call errquit (pname//"bad ig: ", ig, 0) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:99:72: 99 | $ call errquit (pname//"failed to create fullre",0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:103:72: 103 | $ call errquit (pname//"failed to create fullim",0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:116:72: 116 | $ call errquit (pname//"failed to destroy fullre", 0,GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:119:72: 119 | $ call errquit (pname//"failed to destroy fullim", 0,GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) rt_tddft_geom_mask.F:122:72: 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) Compiling rt_tddft_checkpoint.F... Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_restart.F... Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... Compiling rt_tddft_spatialcap.F... Compiling rt_tddft_spatial_potential.F... Compiling rt_tddft_complex_evals.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) | 2 ...... 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) | 2 ...... 240 | call ga_brdcst(100002, tt_in, msglen, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). rt_tddft_excite.F:80:35: 80 | call rt_tddft_update_fields (params, tt) | 1 Warning: Dummy argument 'params' with INTENT(IN) in variable definition context (actual argument to INTENT = OUT/INOUT) at (1) rt_tddft_complex_evals.F:246:29: 242 | call ga_brdcst(100001, diff, msglen, 0) | 2 ...... 246 | call ga_brdcst(100002, imax, msglen, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// | 2 ...... 111 | $ mt_int, 3, nq)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_spatial_potential.F:115:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// | 2 ...... 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_spatial_potential.F:119:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// | 2 ...... 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/rtutils' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/rtutils' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/rtutils' Making all in input gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/input' Compiling rt_tddft_input_put_defaults.F... Compiling rt_tddft_input_field.F... Compiling rt_tddft_input_print.F... rt_tddft_input_put_defaults.F:110:20: 63 | $ mt_log,1,.true.)) | 2 ...... 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling rt_tddft_input_excite.F... Compiling rt_tddft_input_tolerances.F... Compiling rt_tddft_input_visualization.F... Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... rt_tddft_input_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) | 2 ...... 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling rt_tddft_input.F... rt_tddft_input_mocap.F:120:61: 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) | 2 ...... 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) | 2 ...... 227 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_active',mt_log,1,lactive)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:235:58: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) | 2 ...... 235 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmin',mt_dbl,3,qmin)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_input_spatialcap.F:239:58: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) | 2 ...... 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) | 2 ...... 136 | $ 1,use_dmat)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). rt_tddft_input.F:373:72: 373 | call errquit (pname//"invalid propagator: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) rt_tddft_input.F:400:72: 400 | call errquit (pname//"BCH exp disabled"//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) rt_tddft_input.F:404:72: 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/input' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a rt_tddft_input_put_defaults.o rt_tddft_input_field.o rt_tddft_input_print.o rt_tddft_input_excite.o rt_tddft_input_tolerances.o rt_tddft_input_visualization.o rt_tddft_input_mocap.o rt_tddft_input_spatialcap.o rt_tddft_input.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/input' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/input' Making all in init gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/init' Compiling rt_tddft_init_coulcdfit.F... Compiling rt_tddft_init_zora.F... Compiling rt_tddft_init_dip_quad_ints.F... Compiling rt_tddft_init_fock2e.F... Compiling rt_tddft_init_geoms.F... Compiling rt_tddft_init_rtdb.F... Compiling rt_tddft_init_check_params.F... Compiling rt_tddft_init_overlap_canorg.F... Compiling rt_tddft_init_common.F... Compiling rt_tddft_clean.F... rt_tddft_init_rtdb.F:38:22: 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// | 2 ...... 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling task_rt_tddft.F... rt_tddft_init_common.F:79:22: 66 | $ mt_dbl, 1, local_d_conv)) then | 2 ...... 79 | $ mt_log, 1, dft_converged)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/init' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/init' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/init' Making all in canorg gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/canorg' Compiling canorg_check.F... Compiling canorg_init.F... Compiling canorg_clean.F... Compiling canorg_trans.F... gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/canorg' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a canorg_check.o canorg_init.o canorg_clean.o canorg_trans.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/canorg' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/canorg' Making all in propagators gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/propagators' Compiling exp_diag.F... Compiling exp_pseries.F... Compiling prop_euler.F... Compiling prop_magnus_exp_bch.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) Compiling prop_magnus_exp_bch_scaled.F... exp_pseries.F:81:72: 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... Compiling prop_rk4.F... gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/propagators' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a exp_diag.o exp_pseries.o prop_euler.o prop_magnus_exp_bch.o prop_magnus_exp_bch_scaled.o prop_magnus_ord2_interpol.o prop_magnus_ord2_step.o prop_rk4.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/propagators' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/propagators' Making all in closedshell gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/closedshell' Compiling zfock_cs_build.F... Compiling zfock_cs_core.F... Compiling zfock_cs_core_scalarzora.F... Compiling zfock_cs_coulcdfit.F... Compiling zfock_cs_coul_exchre.F... Compiling zfock_cs_coul.F... Compiling zfock_cs_dftxc.F... Compiling zfock_cs_exch.F... Compiling zfock_cs_exchim.F... Compiling rt_tddft_cs_init.F... Compiling rt_tddft_cs_confirm.F... Compiling rt_tddft_cs_checkpoint.F... Compiling rt_tddft_cs_restart.F... Compiling rt_tddft_cs_prop.F... Compiling rt_tddft_cs_tdfock.F... rt_tddft_cs_restart.F:54:67: 50 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_it', mt_int, 1, it)) | 2 ...... 54 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_tt', mt_dbl, 1, tt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). rt_tddft_cs_restart.F:164:67: 161 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_it",mt_int, 1, it)) | 2 ...... 164 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_tt",mt_dbl, 1, tt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/closedshell' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a zfock_cs_build.o zfock_cs_core.o zfock_cs_core_scalarzora.o zfock_cs_coulcdfit.o zfock_cs_coul_exchre.o zfock_cs_coul.o zfock_cs_dftxc.o zfock_cs_exch.o zfock_cs_exchim.o rt_tddft_cs_init.o rt_tddft_cs_confirm.o rt_tddft_cs_checkpoint.o rt_tddft_cs_restart.o rt_tddft_cs_prop.o rt_tddft_cs_tdfock.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/closedshell' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/closedshell' Making all in openshell gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/openshell' Compiling zfock_os_build.F... Compiling zfock_os_core.F... Compiling zfock_os_core_scalarzora.F... Compiling zfock_os_coul.F... Compiling zfock_os_coulcdfit.F... Compiling zfock_os_exch.F... Compiling zfock_os_dftxc.F... Compiling rt_tddft_os_init.F... Compiling rt_tddft_os_confirm.F... Compiling rt_tddft_os_prop.F... Compiling rt_tddft_os_tdfock.F... Compiling rt_tddft_os_checkpoint.F... Compiling rt_tddft_os_print.F... Compiling rt_tddft_os_restart.F... rt_tddft_os_restart.F:56:67: 52 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_it', mt_int, 1, it)) | 2 ...... 56 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_tt', mt_dbl, 1, tt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). rt_tddft_os_restart.F:191:67: 188 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_it",mt_int, 1, it)) | 2 ...... 191 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_tt",mt_dbl, 1, tt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/openshell' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a zfock_os_build.o zfock_os_core.o zfock_os_core_scalarzora.o zfock_os_coul.o zfock_os_coulcdfit.o zfock_os_exch.o zfock_os_dftxc.o rt_tddft_os_init.o rt_tddft_os_confirm.o rt_tddft_os_prop.o rt_tddft_os_tdfock.o rt_tddft_os_checkpoint.o rt_tddft_os_print.o rt_tddft_os_restart.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/openshell' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft/openshell' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a rt_tddft.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/rt_tddft' Making all in libxc gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/libxc' Compiling nwchem_libxc_read.F... Compiling nwchem_libxc_util.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/libxc' nwchem_libxc_util.F:181:10: 157 | $ libxc_nfuncs)) | 2 ...... 181 | $ libxc_facts)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). nwchem_libxc_util.F:223:10: 199 | $ libxc_nfuncs)) | 2 ...... 223 | $ libxc_facts)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling nwchem_libxc_compute.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/libxc' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/libxc' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a nwchem_libxc_read.o nwchem_libxc_util.o nwchem_libxc_compute.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/libxc' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/libxc' Making all in x2c gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/x2c' Compiling calc_x2c_w_scalar.F... Compiling x2c_getw_scalar.F... Compiling x2c_getw_efg_scalar.F... Compiling x2c_getw_moment_scalar.F... Compiling calc_x2c_1e_scalar_ga.F... Compiling calc_x2c_efg_scalar.F... Compiling calc_x2c_moment_scalar.F... Compiling calc_x2c_wefg_scalar.F... Compiling calc_x2c_wmoment_scalar.F... Compiling calc_x2c_hfc_scalar.F... calc_x2c_1e_scalar_ga.F:687:13: 687 | info = ga_cholesky('L', g_m, -1) | 1 Warning: More actual than formal arguments in procedure call at (1) Compiling write_x2c_pc_dip.F... Compiling read_x2c_pc_dip.F... calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) | 2 ...... 480 | call ga_zero(g_P) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) calc_x2c_efg_scalar.F:510:12: 392 | & g_temp,clo,chi) | 2 ...... 510 | & g_P,clo,chi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) calc_x2c_efg_scalar.F:522:12: 392 | & g_temp,clo,chi) | 2 ...... 522 | & g_P,clo,chi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) calc_x2c_efg_scalar.F:546:13: 391 | & g_efg, blo,bhi, | 2 ...... 546 | & g_P,blo,bhi, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) calc_x2c_efg_scalar.F:576:29: 221 | if (.not. ga_destroy(g_temp)) call errquit | 2 ...... 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling x2c_utils.F... Compiling x2c_scf.F... calc_x2c_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) | 1 Warning: Missing actual argument for argument '_formal_13' at (1) gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/x2c' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a calc_x2c_w_scalar.o x2c_getw_scalar.o x2c_getw_efg_scalar.o x2c_getw_moment_scalar.o calc_x2c_1e_scalar_ga.o calc_x2c_efg_scalar.o calc_x2c_moment_scalar.o calc_x2c_wefg_scalar.o calc_x2c_wmoment_scalar.o calc_x2c_hfc_scalar.o write_x2c_pc_dip.o read_x2c_pc_dip.o x2c_utils.o x2c_scf.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/x2c' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft/x2c' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a nwdft.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwdft.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwdft' Making libraries in rimp2 gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rimp2' Compiling rimp2_v_e2.F... Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling xform_3cints.F... Compiling occ_ranges.F... Compiling rimp2_xf.F... Compiling close_3ci.F... Compiling open_3ci.F... Compiling put_3cints.F... Compiling get_3cints.F... Compiling rimp2.F... Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pr_corr_map.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) | 2 ...... 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling prog_report.F... Compiling xf3ci_mem12.F... Compiling iamax.f... Compiling rimp2_e_mem.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rimp2' rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) | 2 ...... 124 | $ Mem_Avail, MA_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling rimp2_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... Compiling xf3ci_s12b.F... Compiling eval_3ci.F... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rimp2' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rimp2' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/librimp2.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/librimp2.a rimp2_v_e2.o mk_1d_shdist.o ga_by_shells.o xf3ci_step12.o xf3ci_step3.o xform_3cints.o occ_ranges.o rimp2_xf.o close_3ci.o open_3ci.o put_3cints.o get_3cints.o rimp2.o dgecop.o lnblnk.o max_v_diag.o rimp2_parm.o rimp2_timers.o pr_corr_map.o prog_report.o xf3ci_mem12.o iamax.o rimp2_e_mem.o rimp2_denom.o sum_pairs.o xf3ci_s12a.o xf3ci_s12b.o eval_3ci.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/librimp2.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/librimp2.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/librimp2.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rimp2' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/rimp2' Making libraries in stepper gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/stepper' Compiling stpr_cheker.F... Compiling stpr_chkhess.F... Compiling stpr_clnstp.F... Compiling stpr_cneed.f... Compiling stpr_cross.f... Compiling stpr_driver.F... Compiling stpr_fndmde.F... Compiling stpr_formup.F... Compiling stpr_gmass.f... Compiling stpr_hesupd.F... Compiling stpr_hmass.f... Compiling stpr_inihes.F... Compiling stpr_face.F... Compiling stpr_locate.f... Compiling stpr_matout.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... Compiling stpr_mktri.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) | 1 ...... 484 | if (.not.rtdb_get(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). stpr_face.F:454:62: 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) | 2 ...... 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling stpr_output.F... Compiling stpr_place.F... Compiling stpr_pmat.f... Compiling stpr_prntpd.f... Compiling stpr_projec.f... Compiling stpr_putbck.f... Compiling stpr_readsq.F... Compiling stpr_save.F... Compiling stpr_setmass.f... Compiling stpr_stepcor.F... Compiling stpr_stepper.f... Compiling stpr_sumstc.F... Compiling stpr_tprntd.f... Compiling stpr_uprcase.f... Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... Compiling stpr_walk.F... Compiling stpr_datestp.f... Compiling distang.F... Compiling stpr_gh_at.F... Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... Compiling stepper_inp.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/stepper' stpr_walk.F:176:14: 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) | 2 ...... 176 | $ okeepgeom)) okeepgeom = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). stpr_gh_at.F:244:72: 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) stpr_gh_at.F:371:26: 86 | & numerical_single)) then | 2 ...... 371 | & rank_hess,dbl_mb(k_gradm))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling stpr_partit.F... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/stepper' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/stepper' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libstepper.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libstepper.a stpr_cheker.o stpr_chkhess.o stpr_clnstp.o stpr_cneed.o stpr_cross.o stpr_driver.o stpr_fndmde.o stpr_formup.o stpr_gmass.o stpr_hesupd.o stpr_hmass.o stpr_inihes.o stpr_face.o stpr_locate.o stpr_matout.o stpr_mgeom.o stpr_mkstep.o stpr_mktri.o stpr_output.o stpr_place.o stpr_pmat.o stpr_prntpd.o stpr_projec.o stpr_putbck.o stpr_readsq.o stpr_save.o stpr_setmass.o stpr_stepcor.o stpr_stepper.o stpr_sumstc.o stpr_tprntd.o stpr_uprcase.o stpr_wlkchk.o stpr_wrtsq.o stpr_walk.o stpr_datestp.o distang.o stpr_gh_at.o stpr_gen_aux.o stpr_filenames.o stepper_inp.o stpr_partit.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libstepper.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libstepper.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libstepper.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/stepper' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/stepper' Making libraries in driver gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/driver' Compiling opt_drv.F... Compiling oniom.F... Compiling lbfgs.F... Compiling lbfgs-b.F... Compiling lbfgs-b_driver.F... Compiling lbfgs_driver.F... Compiling lbfgs_utils.F... Compiling socket_driver.F... lbfgs-b_driver.F:126:58: 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) | 2 ...... 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). lbfgs-b_driver.F:578:72: 578 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_12' at (1) lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n | 2 4126 | temp = -b(j-1) 4127 | call yaxpy(n-j+1,temp,t(j,j-1),1,b(j),1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4128:17: 4125 | do 30 j = 2, n | 2 ...... 4128 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4128:24: 4125 | do 30 j = 2, n | 2 ...... 4128 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4128:31: 4125 | do 30 j = 2, n | 2 ...... 4128 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4166:17: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4166:24: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4166:42: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4167:17: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4167:24: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) lbfgs-b.F:4167:31: 4165 | do 120 j = 2, n | 2 4166 | b(j) = b(j) - ydot(j-1,t(1,j),1,b(1),1) 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/driver' lbfgs_driver.F:86:57: 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) | 2 ...... 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). oniom.F:186:11: 88 | $ usesymmol)) usesymmol=.false. | 2 ...... 186 | $ model_nat)) call errquit('oniom: model_nat?',0, RTDB_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). oniom.F:598:54: 120 | $ int_mb(k_actlist))) call errquit | 2 ...... 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). socket_driver.F:161:42: 132 | call util_talker_read(sock,msg,12) | 2 ...... 161 | call util_talker_read(sock,unita,n1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). socket_driver.F:201:43: 154 | call util_talker_write(sock,statebuffer,12) | 2 ...... 201 | call util_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). opt_drv.F:2504:57: 2504 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) | 1 ...... 2545 | if (.not. rtdb_get(rtdb,'driver:newbandbi', mt_log, 1, newbandbi)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). opt_drv.F:3495:23: 3494 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 3495 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) opt_drv.F:1975:23: 1975 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) | 1 ...... 3494 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) opt_drv.F:956:26: 956 | 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) | 1 ...... 3494 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling driver_input.F... driver_input.F:61:60: 40 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) | 2 ...... 61 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/driver' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/driver' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdriver.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdriver.a opt_drv.o oniom.o lbfgs.o lbfgs-b.o lbfgs-b_driver.o lbfgs_driver.o lbfgs_utils.o socket_driver.o driver_input.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdriver.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdriver.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdriver.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/driver' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/driver' Making libraries in optim gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim' Making all in deloc gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/deloc' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/deloc' Compiling deloc_driver.F... Compiling deloc.F... Compiling deloc_utils.F... deloc_driver.F:140:57: 105 | if(.not.rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) | 2 ...... 140 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/deloc' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/deloc' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a deloc_driver.o deloc.o deloc_utils.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/deloc' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/deloc' Making all in mepgs gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/mepgs' Compiling mepgs_drv.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/mepgs' Compiling mepgs_input.F... mepgs_input.F:57:58: 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) | 2 ...... 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) | 2 ...... 2728 | $ gx)) call errquit('gsopt: could not get gradient',0,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mepgs_drv.F:2334:50: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) | 2 ...... 2334 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). mepgs_drv.F:3007:23: 3006 | call ga_brdcst(1,ds,8*nvar,0) | 2 3007 | call ga_brdcst(2,alpha,8,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mepgs_drv.F:1702:26: 1702 | 40 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) | 1 ...... 3006 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). mepgs_drv.F:453:58: 453 | $ call errquit('mepgs_energy_step: coordinates?', string, | 1 ...... 1019 | & call errquit('hnd_opt: geom_create?', 911, GEOM_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). mepgs_drv.F:3287:58: 3219 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/mepgs' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/mepgs' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a mepgs_drv.o mepgs_input.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/mepgs' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/mepgs' Making all in tropt gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/tropt' Compiling tropt_drv.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/tropt' tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) | 2 ...... 2288 | $ gx)) call errquit('tropt: could not get gradient',0,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tropt_drv.F:2812:23: 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 2812 | call ga_brdcst(2,alpha,8,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tropt_drv.F:1757:26: 1757 | call ga_brdcst(1001,tropt_converged,ma_sizeof(mt_log,1,mt_byte),0) | 1 ...... 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling tropt_input.F... tropt_input.F:48:59: 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) | 2 ...... 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/tropt' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/tropt' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a tropt_drv.o tropt_input.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/tropt' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/tropt' Making all in neb gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/neb' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/neb' Compiling neb_input.F... Compiling neb_drv.F... Compiling neb_utils.F... Compiling bead_list.F... neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) | 2 ...... 96 | if (.not.rtdb_get(rtdb,'neb:steps',mt_int,1,nebsteps)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). neb_drv.F:986:54: 781 | if (.not.rtdb_put(rtdb,'neb:print_count',mt_int,1,print_count)) | 2 ...... 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). neb_input.F:82:55: 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) | 2 ...... 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). neb_utils.F:863:54: 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) | 2 ...... 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). bead_list.F:1449:59: 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) | 2 ...... 1449 | if (.not.rtdb_get(bead_rtdb,'includestress',mt_log,1,ostress)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). bead_list.F:472:54: 467 | if(.not.rtdb_put(bead_rtdb,"scf:converged",mt_log,1,.false.)) | 2 ...... 472 | if(.not.rtdb_put(bead_rtdb,"neb:ibead",mt_int,1,i)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/neb' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/neb' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a neb_input.o neb_drv.o neb_utils.o bead_list.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/neb' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/neb' Making all in string gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/string' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/string' Compiling string.F... Compiling string_parallel.F... Compiling string_input.F... string_input.F:72:14: 48 | if (.not. rtdb_put(rtdb,'string:tol',mt_dbl,1,tol)) | 2 ...... 72 | $ nbeads)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). string_parallel.F:110:56: 107 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) | 2 ...... 110 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). string_parallel.F:382:55: 368 | if (.not.rtdb_get(rtdb,"task:ignore",mt_log,1,ignore)) | 2 ...... 382 | if (.not. rtdb_get(rtdb,'task:energy',mt_dbl,1,energy(mybead))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). string.F:487:58: 483 | if (.not. rtdb_get(rtdb, 'string:linopt', mt_log,1,linopt)) | 2 ...... 487 | if (.not. rtdb_get(rtdb,'string:pathguess',mt_int,1,pathguess)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). string.F:1819:33: 614 | call ycopy(ng,coords,1,coords_old,1) | 2 ...... 1819 | call ycopy(3*natoms*nbeads,0.0d0,0,dVdx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) string.F:1852:59: 876 | > mt_int,1,print_count)) | 2 ...... 1852 | if(.not.rtdb_put(rtdb,"scf:converged",mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/string' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/string' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a string.o string_parallel.o string_input.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/liboptim.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/string' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim/string' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/optim' Making libraries in cphf gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cphf' Compiling cphf.F... Compiling cphf_poliz.F... Compiling cphf_solve.F... Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... cphf_poliz.F:133:52: 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) | 2 ...... 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cphf_solve.F:156:11: 152 | $ lshift)) lshift=0.0d0 | 2 ...... 156 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cphf_solve.F:198:61: 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve2.F:166:11: 159 | $ lshift)) lshift=0.0 | 2 ...... 166 | $ maxiter)) maxiter = 50 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cphf_solve2.F:238:61: 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve4.F:153:11: 151 | $ precond_tol)) precond_tol=1d-4 | 2 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, 153 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cphf_solve4.F:206:61: 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 2 ...... 227 | $ precond_tol)) precond_tol=1d-4 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cphf_solve3.F:342:61: 339 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 342 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cphf' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcphf.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcphf.a cphf.o cphf_poliz.o cphf_solve.o cphf_solve2.o cphf_solve3.o cphf_solve4.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcphf.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcphf.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcphf.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cphf' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cphf' Making libraries in ccsd gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccsd' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccsd' Compiling ccden_driver.F... Compiling ccden_interm2.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... Compiling ccsd_sortmo.F... Compiling geaxpy.F... Compiling ccden_2pdma.F... Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... Compiling ccden_interm4.F... Compiling aoccsd2.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) | 2 ...... 357 | If ( .NOT. RTDB_Get(RTDB, 'scf:energy', MT_Dbl, 1, RefEner) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ccsd_driver.F:384:20: 132 | $ occ_frozen)) | 2 ...... 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... Compiling ccsd_t2pm.F... Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... Compiling ccsd_idx2.F... Compiling ccsd_idx34.F... Compiling ccsd_tengy.F... Compiling ccsd_trpdrv.F... aoccsd2.F:327:11: 324 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) | 2 ...... 327 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ccsd_trpdrv_omp.F... Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... Compiling ccsd_get_param.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) | 2 ...... 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) ccsd_t2pm.F:448:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) | 2 ...... 448 | if (eaf_read(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ccsd_t2pm.F:596:48: 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) | 2 ...... 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_iterdrv2.F... Compiling ccsd_mktask.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. | 2 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', 21 | $ MT_INT, 1, maxit)) maxit = 20 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... Compiling qstat.F... Compiling cputime.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) | 2 ...... 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). ccsd_iterdrv2.F:243:60: 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) | 2 ...... 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling rddcom.F... Compiling ccsd_input.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') | 2 ...... 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:141:72: 141 | $ call errquit('moints_trp: cannot get basis info',0,BASIS_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:159:72: 159 | $ call errquit('moints_trp: no memory for syms?',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:162:72: 162 | $ call errquit('moints_trp: cannot ga_create tmp',0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:169:72: 169 | $ call errquit('cannot destroy tmp',0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:172:72: 172 | & UNKNOWN_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:206:72: 206 | & MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:232:72: 232 | & MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:272:72: 272 | $ call errquit('moints_trp: push ssbb',n_ssbb,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:293:72: 293 | $ call errquit('moints_trp: push buf',max2e,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:296:72: 296 | $ call errquit('moints_trp: push scr',mem2,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:309:72: 309 | $ call errquit('moints_trp: pop iscr',l_iscr,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:311:72: 311 | $ call errquit('moints_trp: pop eri',l_eri,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:315:72: 315 | $ call errquit('moints_trp: push hlp',n_hlp,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:322:72: 322 | $ MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:337:72: 337 | $ MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:349:72: 349 | $ call errquit('moints_trp: pop hlp',l_hlp,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:355:72: 355 | $ call errquit('moints_trp: pop ssbb',l_ssbb,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:359:72: 359 | $ call errquit('moints_trp: push hlp',n_hlp,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:365:72: 365 | $ call errquit('moints_trp: push hlp2',n_hlp2,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:377:72: 377 | $ call errquit('moints_trp: pop hlp2',l_hlp2,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:384:72: 384 | $ call errquit('moints_trp: push hlp3',n_hlp3,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:393:72: 393 | $ call errquit('moints_trp: pop hlp3',l_hlp3,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:410:72: 410 | $ call errquit('moints_trp: pop hlp',l_hlp,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:422:72: 422 | $ call errquit('moints_trp: failed to pop', l_shmap, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) moints_trp.F:450:72: 450 | $ call errquit('moints_trp: pop hlp', l_hlp, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) Compiling ccsd_graddrv.F... moints_trp.F:453:72: 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) Compiling ccsd_zvecs.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 71 | if (.not. rtdb_put(rtdb, 'ccsd:thresh', mt_dbl, 1, convi)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ccsd_input.F:106:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 106 | $ IList)) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:114:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 114 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:122:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 122 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:130:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 130 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:138:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 138 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:146:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 146 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ccsd_input.F:154:9: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) | 2 ...... 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... Compiling ccsd_zsig2.F... Compiling ccsd_z2pm.F... Compiling ccsd_tzinta.F... Compiling ccsd_tzintb.F... Compiling ccsd_mem.F... Compiling ccsd_pstat.F... Compiling convert_single_double.F... Compiling ccsd_aosig.F... ccsd_pzamp.F:131:72: 131 | & g_tz2,iprt) | ^ Warning: 'k_sc3' may be used uninitialized [-Wmaybe-uninitialized] ccsd_pzamp.F:27:25: 27 | & l_sc3,k_sc3,l_sc4,k_sc4, | ^ note: 'k_sc3' declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccsd' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccsd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libccsd.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libccsd.a ccden_driver.o ccden_interm2.o ccden_1pdm.o ccsd_driver.o ccsd_sortmo.o geaxpy.o ccden_2pdma.o ccden_2pdmb.o ccsd_mktau_ga.o ccden_interm4.o aoccsd2.o ccsd_itm.o ccsd_itm_omp.o ccsd_t2pm.o ccsd_pampt2.o ccsd_pampt3.o ccsd_idx1.o ccsd_idx2.o ccsd_idx34.o ccsd_tengy.o ccsd_trpdrv.o ccsd_trpdrv_omp.o ccsd_trpdrv_omp_mixprec.o moints_trp.o ccsd.o ccsd_aux.o ccsd_get_param.o ccsd_iterdrv2.o ccsd_mktask.o ccsd_mkt2.o ccsd_pdiis.o ccsd_trpmo.o ccsd_rdtrpo.o qstat.o cputime.o rddcom.o ccsd_input.o ccsd_graddrv.o ccsd_zvecs.o ccsd_pzamp.o ccsd_zsig1.o ccsd_zsig2.o ccsd_z2pm.o ccsd_tzinta.o ccsd_tzintb.o ccsd_mem.o ccsd_pstat.o convert_single_double.o ccsd_aosig.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libccsd.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libccsd.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libccsd.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccsd' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccsd' Making libraries in vib gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vib' Compiling vib_bcalc.F... Compiling vib_bend.F... Compiling vib_bstr.F... Compiling vib_cebdab.F... Compiling vib_chkhess.F... Compiling vib_clean.F... Compiling vib_cross.F... Compiling vib_dsquar.F... Compiling vib_dtrngl.F... Compiling vib_eckart.F... Compiling vib_gtors.F... Compiling vib_hmass.F... Compiling vib_libe.F... Compiling vib_nmass.F... Compiling vib_prdata.F... Compiling vib_prntpd.F... Compiling vib_rdinp.F... Compiling vib_setup.F... Compiling vib_tors.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then | 2 ...... 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... Compiling vib_intense.F... Compiling vib_istep.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) | 2 ...... 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling vib_thermo.F... vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then | 2 ...... 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling vib_phonon.F... vib_thermo.F:105:72: 105 | S_elec = R_gas*log(dble(multiplicity)) | ^ Warning: 'r_gas' may be used uninitialized [-Wmaybe-uninitialized] vib_thermo.F:47:28: 47 | double precision R_gas | ^ note: 'r_gas' was declared here vib_thermo.F:109:72: 109 | G_elec = H_elec - Temp * S_elec | ^ Warning: 'temp' may be used uninitialized [-Wmaybe-uninitialized] vib_thermo.F:46:27: 46 | double precision Temp | ^ note: 'temp' was declared here Compiling vib_zone_input.F... Compiling vib_input.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vib' vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) | 2 ...... 138 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) | 2 ...... 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) | 2 1126 | call jheev('N','U',nion3,dmat,nion3,wp,work,lwork,rwork,ierr) 1127 | call yscal(nion3,1.0d-6,wp,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). vib_phonon.F:53:52: 53 | if (.not.rtdb_get(rtdb,'vib:animate',mt_log,1,animate)) | 1 ...... 584 | if(.not. rtdb_get(rtdb,'vib:scalefreq',MT_DBL,1,scalefreq)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). vib_phonon.F:156:72: 156 | > hess,dbl_mb(hessadjust(1))) | 1 Warning: Type mismatch in argument 'w1' at (1); passed COMPLEX(8) to REAL(8) Compiling vib_callg.F... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vib' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vib' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libvib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libvib.a vib_bcalc.o vib_bend.o vib_bstr.o vib_cebdab.o vib_chkhess.o vib_clean.o vib_cross.o vib_dsquar.o vib_dtrngl.o vib_eckart.o vib_gtors.o vib_hmass.o vib_libe.o vib_nmass.o vib_prdata.o vib_prntpd.o vib_rdinp.o vib_setup.o vib_tors.o vib_transp.o vib_vib.o vib_wmatrix.o vib_wrtfreq.o vib_zmatin.o vib_intense.o vib_istep.o vib_thermo.o vib_phonon.o vib_zone_input.o vib_input.o vib_callg.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libvib.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libvib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libvib.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vib' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vib' Making libraries in mcscf gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf' Compiling mcscf.F... Compiling mcscf_b.F... Compiling mcscf_aux.F... Compiling mcscf_ci.F... Compiling mcscf_etr.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... Compiling mcscf_ohv.F... mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) | 1 ...... 891 | if (.not.rtdb_get(rtdb,'mcscf:prof',MT_LOG,1,omcscfprof)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mcscf.F:863:60: 863 | if (.not. rtdb_put(rtdb, 'mcscf:nclosed', mt_int, 1, nclosed)) | 1 ...... 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 ...... 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mcscf_b.F:97:51: 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) | 1 ...... 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling mcscf_ohv1e.F... mcscf_ci.F:158:59: 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) | 2 ...... 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... Compiling mcscf_prcnd.F... Compiling mcscf_debug.F... Compiling mcscf_input.F... Making all in detci gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf/detci' mcscf_input.F:75:59: 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) | 2 ...... 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) | 2 575 | do p = 1, nclosed 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then | 2 ...... 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) | 2 336 | $ tol2e = 1d-9 337 | if (.not.rtdb_get(rtdb, 'mcscf:skeleton',MT_LOG, 1, oskel)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). mcscf_aux.F:985:51: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 985 | if (oscreen) call ga_put(g_v,ii,ii,1,1,zero,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:998:51: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 998 | if (oscreen) call ga_put(g_v,ii,ii,1,1,zero,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1010:51: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1010 | if (oscreen) call ga_put(g_v,ii,ii,1,1,zero,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1462:32: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1462 | call ga_put(g_u,i,i,i,i,1.d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1467:36: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1467 | call ga_put(g_u,ii,ii,ii,ii,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1468:36: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1468 | call ga_put(g_u,jj,jj,jj,jj,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1470:36: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1470 | call ga_put(g_u,ii,ii,jj,jj,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:1471:36: 199 | $ call ga_put(g_dm1,1,nact,1,nact,dm1,nact) | 2 ...... 1471 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling detci_aux.F... Compiling detci_intf.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf/detci' detci_intf.F:919:22: 373 | call ga_dgop(msg_detci_maxsync, detci_absync_etime, | 2 ...... 919 | call ga_dgop(1, twopdm, nn*nn, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling detci_dens.F... Compiling detci_diag.F... Compiling detci_sigma.F... Compiling detci_spin.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf/detci' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf/detci' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmcscf.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmcscf.a detci_aux.o detci_intf.o detci_dens.o detci_diag.o detci_sigma.o detci_spin.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmcscf.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmcscf.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmcscf.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf/detci' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf/detci' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmcscf.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmcscf.a mcscf.o mcscf_b.o mcscf_aux.o mcscf_ci.o mcscf_etr.o mcscf_fcore.o mcscf_fock.o mcscf_hdiag.o mcscf_ohv.o mcscf_ohv1e.o mcscf_ohv2e.o mcscf_ohvao.o mcscf_ohvmo.o mcscf_orb.o mcscf_prcnd.o mcscf_debug.o mcscf_input.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmcscf.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmcscf.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mcscf' Making libraries in prepar gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/prepar' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/prepar' Compiling prepar.F... Compiling pre_admin.F... Compiling pre_align.F... Compiling pre_ang.F... Compiling pre_atmscn.F... Compiling pre_atnam.F... Compiling pre_atnum.F... Compiling pre_atom_index.F... pre_admin.F:178:72: 178 | return | ^ Warning: '__result_pre_admin' may be used uninitialized [-Wmaybe-uninitialized] pre_admin.F:1:32: 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) | ^ note: '__result_pre_admin' was declared here Compiling pre_atrad.F... Compiling pre_atype.F... Compiling pre_base.F... Compiling pre_bnd.F... Compiling pre_bonds.F... Compiling pre_boxsiz.F... Compiling pre_center.F... Compiling pre_charge.F... Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) | 2 ...... 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling pre_dimens.F... Compiling pre_disres.F... Compiling pre_dummy.F... Compiling pre_equiv.F... Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... Compiling pre_frgsiz.F... Compiling pre_frgrd.F... Compiling pre_gensgm.F... Compiling pre_his.F... Compiling pre_hnames.F... Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.F... Compiling pre_master.F... Compiling pre_merge.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) Compiling pre_misfit.F... Compiling pre_mkfrg.F... Compiling pre_mklist.F... Compiling pre_mknoe.F... Compiling pre_mkrst.F... Compiling pre_mkseq.F... Compiling pre_mksgm.F... Compiling pre_mktop.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') | 1 Warning: Missing actual argument for argument '_formal_5' at (1) pre_input.F:1240:72: 1240 | if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') | 1 Warning: Missing actual argument for argument '_formal_5' at (1) pre_input.F:1874:57: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) | 2 ...... 1874 | if(.not.rtdb_put(irtdb,'prep:ifract',mt_int,nfract,ifract)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_input.F:1885:57: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) | 2 ...... 1885 | if(.not.rtdb_put(irtdb,'prep:icount',mt_int,ncount,icount)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_input.F:1890:52: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) | 2 ...... 1890 | if(.not.rtdb_put(irtdb,'prep:fcount',mt_dbl,1,fcount)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pre_input.F:1900:57: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) | 2 ...... 1900 | if(.not.rtdb_put(irtdb,'prep:iogrid',mt_int,nrgrid,iogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_input.F:1902:59: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) | 2 ...... 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling pre_modify.F... Compiling pre_multip.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 | ^ Warning: 'altloc[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] pre_merge.F:14:24: 14 | character*1 altloc,chain | ^ note: 'altloc[1]{lb: 1 sz: 1}' was declared here pre_merge.F:95:36: 95 | + (card(22:22).ne.chain).and.(chain.ne.'*')) goto 1 | ^ Warning: 'chain[1]{lb: 1 sz: 1}' may be used uninitialized [-Wmaybe-uninitialized] pre_merge.F:14:30: 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here Compiling pre_namiup.F... Compiling pre_natyps.F... Compiling pre_nonbon.F... Compiling pre_nucleic.F... Compiling pre_orient.F... Compiling pre_params.F... Compiling pre_parcnv.F... Compiling pre_paths.F... Compiling pre_paths2.F... Compiling pre_pdbseq.F... Compiling pre_pdbsiz.F... Compiling pre_protein.F... Compiling pre_rdgeom.F... Compiling pre_rdpdb.F... Compiling pre_rstmod.F... Compiling pre_rdrst.F... Compiling pre_rdseq.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then | ^ Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] pre_ffield.F:39:56: 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^ note: 'jcomb' was declared here Compiling pre_rdsgm.F... Compiling pre_removw.F... Compiling pre_rename.F... Compiling pre_repeat.F... Compiling pre_rot.F... Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... Compiling pre_rtdbsq.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 | 2 ...... 90 | if(.not.rtdb_get(irtdb,'prep:ifract',mt_int,nfract,ifract)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_rtdbin.F:96:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 | 2 ...... 96 | if(.not.rtdb_get(irtdb,'prep:icount',mt_int,ncount,icount)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_rtdbin.F:101:52: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 | 2 ...... 101 | if(.not.rtdb_get(irtdb,'prep:fcount',mt_dbl,1,fcount)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pre_rtdbin.F:106:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 | 2 ...... 106 | if(.not.rtdb_get(irtdb,'prep:iogrid',mt_int,nrgrid,iogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pre_rtdbin.F:108:59: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 | 2 ...... 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling pre_select.F... Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... Compiling pre_sgmsiz.F... Compiling pre_short.F... Compiling pre_slvnum.F... Compiling pre_slvrd.F... Compiling pre_slvsiz.F... Compiling pre_solvat.F... Compiling pre_task.F... Compiling pre_term.F... Compiling pre_third.F... Compiling pre_toprd.F... Compiling pre_topsiz.F... Compiling pre_torang.F... Compiling pre_transl.F... Compiling pre_wrtnam.F... Compiling pre_wrtnoe.F... Compiling pre_wrtpdb.F... Compiling pre_wrtpmf.F... Compiling pre_wrtpov.F... Compiling pre_wrtrst.F... Compiling pre_wrtseq.F... Compiling pre_wrtsgm.F... Compiling pre_wrttop.F... Compiling pre_wrtxyz.F... Compiling pre_impctr.F... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/prepar' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/prepar' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libprepar.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libprepar.a prepar.o pre_admin.o pre_align.o pre_ang.o pre_atmscn.o pre_atnam.o pre_atnum.o pre_atom_index.o pre_atrad.o pre_atype.o pre_base.o pre_bnd.o pre_bonds.o pre_boxsiz.o pre_center.o pre_charge.o pre_check.o pre_collaps.o pre_crop.o pre_dih.o pre_dihimp.o pre_dihsel.o pre_dimens.o pre_disres.o pre_dummy.o pre_equiv.o pre_excl.o pre_ffield.o pre_fix.o pre_frgsiz.o pre_frgrd.o pre_gensgm.o pre_his.o pre_hnames.o pre_hybrid.o pre_imp.o pre_input.o pre_links.o pre_master.o pre_merge.o pre_misfit.o pre_mkfrg.o pre_mklist.o pre_mknoe.o pre_mkrst.o pre_mkseq.o pre_mksgm.o pre_mktop.o pre_modify.o pre_multip.o pre_namiup.o pre_natyps.o pre_nonbon.o pre_nucleic.o pre_orient.o pre_params.o pre_parcnv.o pre_paths.o pre_paths2.o pre_pdbseq.o pre_pdbsiz.o pre_protein.o pre_rdgeom.o pre_rdpdb.o pre_rstmod.o pre_rdrst.o pre_rdseq.o pre_rdsgm.o pre_removw.o pre_rename.o pre_repeat.o pre_rot.o pre_rotate.o pre_rstsiz.o pre_rtdbin.o pre_rtdbsq.o pre_select.o pre_seqsiz.o pre_sgmfil.o pre_sgmndx.o pre_sgmnum.o pre_sgmsiz.o pre_short.o pre_slvnum.o pre_slvrd.o pre_slvsiz.o pre_solvat.o pre_task.o pre_term.o pre_third.o pre_toprd.o pre_topsiz.o pre_torang.o pre_transl.o pre_wrtnam.o pre_wrtnoe.o pre_wrtpdb.o pre_wrtpmf.o pre_wrtpov.o pre_wrtrst.o pre_wrtseq.o pre_wrtsgm.o pre_wrttop.o pre_wrtxyz.o pre_impctr.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libprepar.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libprepar.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libprepar.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/prepar' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/prepar' Making libraries in esp gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/esp' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/esp' Compiling esp.F... Compiling esp_dalloc.F... Compiling esp_denmat.F... Compiling esp_elemom.F... Compiling esp_esp.F... Compiling esp_fastesp.F... Compiling esp_getden.F... Compiling esp_fit.F... Compiling esp_getg.F... Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... Compiling esp_input.F... Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) | 2 ...... 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling esp_plt.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) esp_input.F:444:51: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). esp_input.F:451:54: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... Compiling esp_jacobi.F... esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) esp_rtdbin.F:176:51: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). esp_rtdbin.F:182:54: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/esp' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/esp' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libesp.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libesp.a esp.o esp_dalloc.o esp_denmat.o esp_elemom.o esp_esp.o esp_fastesp.o esp_getden.o esp_fit.o esp_getg.o esp_getx.o esp_grdcnt.o esp_grid.o esp_input.o esp_malloc.o esp_matinv.o esp_out.o esp_plt.o esp_rms.o esp_rtdbin.o esp_wrtinp.o esp_jacobi.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libesp.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libesp.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libesp.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/esp' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/esp' Making libraries in hessian gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian' Compiling hess_blas.F... Compiling hess_input.F... Making all in analytic gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic' hess_input.F:40:63: 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) | 2 ...... 40 | if (.not. rtdb_put(rtdb, 'hessian:thresh', mt_dbl, 1, conv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hess_blas.F:161:31: 79 | $ g_vecs, 1, nbf, 1, nocc, | 2 ...... 161 | $ g_dens, 1, nbf, 1, nocc, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hess_blas.F:183:31: 79 | $ g_vecs, 1, nbf, 1, nocc, | 2 ...... 183 | $ g_dens, 1, nbf, 1, nocc, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic' Making all in dft gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic/dft' Compiling hess_anal.F... Compiling hess_init.F... Compiling xc_d2expl.F... Compiling hess_energyinit.F... gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic/dft' Compiling hess_check.F... Compiling nucdd_cont.F... hess_energyinit.F:76:60: 34 | $ call errquit('hess_energyinit: theory not specified',555, | 2 ...... 76 | $ call errquit('hess_energyinit: rtdb_put failed',ithresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hess_energyinit.F:133:9: 72 | if (rtdb_get(rtdb, 'hessian:thresh', MT_DBL,1, ithresh)) then | 2 ...... 133 | & itol2e)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hess_energyinit.F:139:9: 75 | if (.not. rtdb_put(rtdb, 'scf:thresh', MT_DBL, 1, ithresh)) | 2 ...... 139 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling nucdd_calc.F... Compiling oned_calc.F... hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) | 2 ...... 203 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hess_init.F:244:55: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) | 2 ...... 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hess_check.F:53:57: 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) | 2 ...... 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling onedd_cont.F... Compiling get_wdens.F... Compiling onedd_calc.F... Compiling hess_dipder.F... Compiling twodd_cont.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... Compiling hess_pxfy.F... Compiling hess_sxsy.F... Compiling sx_dra.F... Compiling hess_wrt.F... Compiling hess_restart.F... Compiling hess_hssout.F... Compiling hess_print.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) | 2 ...... 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) shell_fock_build.F:1340:32: 626 | D d_ij,1,d_kl,1) | 2 ...... 1340 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling hess_tidy.F... Compiling uhf_fock_setup.F... Compiling uhf_fock_finish.F... Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) | 2 ...... 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling hess_utils.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... Compiling xc_nucder_gen.F... Compiling dft_3dacc.F... xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-3 and scalar) xc_nucder_gen.F:53:38: 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic/dft' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic/dft' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic/dft' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic/dft' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.a hess_anal.o hess_init.o hess_energyinit.o hess_check.o nucdd_cont.o nucdd_calc.o oned_calc.o onedd_cont.o get_wdens.o onedd_calc.o hess_dipder.o twodd_cont.o twodd_coul_ex.o shell_fock_build.o shell_fock_build_cam.o hess_cphf.o hess_pxfy.o hess_sxsy.o sx_dra.o hess_wrt.o hess_restart.o hess_hssout.o hess_print.o hess_tidy.o uhf_fock_setup.o uhf_fock_finish.o print_dens_bit.o shell_fock_build_ext.o hess_utils.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian/analytic' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.a hess_blas.o hess_input.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libhessian.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/hessian' Making libraries in selci gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/selci' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/selci' Compiling prtri.F... Compiling selci_icopy.f... Compiling iprtri.F... Compiling selci_yacobi.f... Compiling tred1.f... Compiling tqlrat.f... Compiling rdhint.F... Compiling loadw.F... Compiling rdhcon.f... Compiling rdconf.f... Compiling rdhwmt.f... Compiling prtcon.f... Compiling upkcon.F... Compiling wrtcon.f... Compiling iodiff.F... Compiling bserch.F... Compiling selci_renorm.f... Compiling readh.F... Compiling selci_sread.f... Compiling selci_swrite.f... Compiling wthcon.f... Compiling pkcon.F... Compiling wtconf.f... Compiling vadd.f... Compiling idmin.f... Compiling isum.f... Compiling rd1.F... Compiling fcidim.F... Compiling axb.f... Compiling axbt.f... Compiling gettim.f... Compiling cputm.c... Compiling minit.F... Compiling mxmb.f... Compiling selci_check.f... Compiling sigma.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) | 2 ...... 272 | call ifill(nuw,0,u,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/LOGICAL(1)). rd1.F:61:72: 61 | call selci_ulab16(buf(lbuf),info,4) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to INTEGER(2) rd1.F:61:72: 61 | call selci_ulab16(buf(lbuf),info,4) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to INTEGER(2) rd1.F:64:72: 64 | call selci_ulab8(buf(nipbuf+1),ibuf,2*num) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to LOGICAL(1) rd1.F:64:72: 64 | call selci_ulab8(buf(nipbuf+1),ibuf,2*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) rd1.F:43:72: 43 | call selci_ulab16(buf(lbuf),info,4) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to INTEGER(2) rd1.F:43:72: 43 | call selci_ulab16(buf(lbuf),info,4) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to INTEGER(2) rd1.F:101:72: 101 | call selci_ulab16(buffer(lenbuf),info,4) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to INTEGER(2) rd1.F:101:72: 101 | call selci_ulab16(buffer(lenbuf),info,4) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to INTEGER(2) rd1.F:105:72: 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'p' at (1); passed REAL(8) to LOGICAL(1) rd1.F:105:72: 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) Compiling davids.F... Compiling conf.F... Compiling ci.F... tqlrat.f:108:16: 108 | if (e2(m) .le. c) go to 120 | ^ Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] tqlrat.f:49:26: 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here tqlrat.f:149:72: 149 | d(l) = h | ^ Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] tqlrat.f:49:24: 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'b' was declared here Compiling initci.F... Compiling rdhead.F... Compiling load.F... Compiling loada.F... Compiling mkinta.F... Compiling pconls.F... Compiling makeh.F... Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... Compiling makehd.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) | 2 ...... 185 | call ga_brdcst(102, ndone, mitob(1), 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). davids.F:101:72: 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) davids.F:101:72: 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) Compiling makef.F... Compiling loadg.F... Compiling getij.F... Compiling makehs.F... Compiling eirerj.F... Compiling loadab.F... Compiling couple.c... Compiling gtijkl.F... Compiling eijkj.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) | 1 Warning: Type mismatch in argument 'ioccrf' at (1); passed REAL(8) to INTEGER(8) conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) | 1 Warning: Type mismatch in argument 'ixstak' at (1); passed REAL(8) to INTEGER(8) conf.F:171:54: 115 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) | 2 ...... 171 | if (.not. rtdb_get(rtdb,'scf:nopen', mt_int, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). conf.F:56:72: 56 | call selci_start(rtdb, title, q(irefo)) | 1 Warning: Type mismatch in argument 'irefo' at (1); passed REAL(8) to INTEGER(8) conf.F:60:72: 60 | call selci_refgen(q, q(irefo),q(jrefo)) | 1 Warning: Type mismatch in argument 'irefo' at (1); passed REAL(8) to INTEGER(8) conf.F:60:72: 60 | call selci_refgen(q, q(irefo),q(jrefo)) | 1 Warning: Type mismatch in argument 'jrefo' at (1); passed REAL(8) to INTEGER(8) conf.F:65:72: 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'irefo' at (1); passed REAL(8) to INTEGER(8) conf.F:65:72: 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) Compiling makhdb.F... Compiling mknsneed.F... Compiling eijil.F... Compiling eijkl.F... Compiling putinb.F... Compiling inicij.F... Compiling oeq.f... Compiling ointer.F... Compiling selci_select.F... Compiling selci.F... Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... Compiling slect.F... Compiling tester.F... Compiling mkdele.F... Compiling mkvc.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) | 2 44 | call ga_brdcst(9,iwpt,mitob(1),0) 45 | call ga_brdcst(10,repnuc,lencib,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). selci_select.F:122:25: 43 | call ga_brdcst(81,nconmx,mitob(1),0) | 2 ...... 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling e0mp2.F... Compiling mpdele.F... Compiling stool.F... Compiling restk.F... ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) | 2 ...... 46 | call snd(23, ept, mdtob(nroot), node0, isync) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ptidy.F:49:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) | 2 ...... 49 | call snd(26, irange, mitob(21), node0, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ptidy.F:74:25: 64 | call rcv(21, new, mitob(1), len, islave, node, isync) | 2 ...... 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ptidy.F:78:25: 64 | call rcv(21, new, mitob(1), len, islave, node, isync) | 2 ...... 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling restin.F... Compiling orbanal.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) | 2 ...... 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). selci.F:186:64: 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) | 2 ...... 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) selci.F:224:64: 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) | 2 ...... 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) selci.F:228:29: 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) | 2 ...... 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling selci_hpp.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) | 2 ...... 74 | call snd(23, ept, mdtob(nroot), node0, isync) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). stool.F:77:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) | 2 ...... 77 | call snd(26, irange, mitob(21), node0, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) stool.F:100:25: 90 | call rcv(21, new, mitob(1), len, islave, node, isync) | 2 ...... 100 | call rcv(23, eptn, mdtob(nroot), len, islave, node, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). stool.F:106:25: 90 | call rcv(21, new, mitob(1), len, islave, node, isync) | 2 ...... 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mxma.f... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/selci' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/selci' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libselci.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libselci.a iprtri.o prtri.o selci_icopy.o selci_yacobi.o tred1.o tqlrat.o loadw.o rdhint.o rdhcon.o rdhwmt.o rdconf.o upkcon.o prtcon.o wrtcon.o iodiff.o bserch.o readh.o selci_renorm.o selci_sread.o selci_swrite.o pkcon.o wthcon.o wtconf.o vadd.o idmin.o isum.o rd1.o fcidim.o axb.o axbt.o gettim.o cputm.o minit.o mxmb.o selci_check.o davids.o sigma.o conf.o ci.o initci.o rdhead.o load.o loada.o mkinta.o pconls.o makeh.o mkindb.o eij.o eijeji.o makehd.o makef.o loadg.o getij.o makehs.o eirerj.o loadab.o couple.o gtijkl.o eijkj.o makhdb.o eijil.o mknsneed.o eijkl.o putinb.o inicij.o ointer.o oeq.o selci_select.o selci.o ptidy.o anal.o mkindx.o slect.o tester.o mkdele.o mkvc.o e0mp2.o mpdele.o stool.o restk.o restin.o orbanal.o selci_hpp.o mxma.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libselci.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libselci.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libselci.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/selci' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/selci' Making libraries in dplot gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dplot' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dplot' Compiling dplot.F... Compiling get_grid.F... Compiling create_contour.F... Compiling dmat.F... Compiling errmem.F... Compiling get_dens.F... Compiling dplot_input.F... Compiling get_charges.F... dplot.F:107:52: 87 | & lgaussian)) then | 2 ...... 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling dplot_defgrid.F... dplot_input.F:294:58: 290 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) | 2 ...... 294 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling dplot_dump.F... Compiling dplot_dos.F... Compiling ao_rdm_read.F... Compiling get_transden.F... Compiling get_diffden.F... dplot_dos.F:86:11: 84 | & 1,nstep)) nstep=1000 | 2 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, 86 | & 1,sigma)) sigma=0.025d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). get_transden.F:107:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 107 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nocc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_transden.F:108:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 108 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_transden.F:109:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 109 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_transden.F:110:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 110 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfv, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_transden.F:111:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ao_rdm_read.F:125:72: 125 | return | ^ Warning: '__result_ao_rdm_read' may be used uninitialized [-Wmaybe-uninitialized] ao_rdm_read.F:1:34: 1 | logical function ao_rdm_read(filename,basis, g_dens) | ^ note: '__result_ao_rdm_read' was declared here get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). get_diffden.F:107:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 107 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nocc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_diffden.F:108:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 108 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_diffden.F:109:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 109 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_diffden.F:110:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 110 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfv, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) get_diffden.F:111:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 ...... 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dplot.F:448:72: 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) | ^ Warning: 'atom_off' may be used uninitialized [-Wmaybe-uninitialized] dplot.F:44:61: 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off | ^ note: 'atom_off' was declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dplot' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dplot' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdplot.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdplot.a dplot.o get_grid.o create_contour.o dmat.o errmem.o get_dens.o dplot_input.o get_charges.o dplot_defgrid.o dplot_dump.o dplot_dos.o ao_rdm_read.o get_transden.o get_diffden.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdplot.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdplot.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdplot.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dplot' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dplot' Making libraries in mp2_grad gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mp2_grad' Compiling mp2_grad.F... Compiling mp2_energy.F... Compiling mp2_grad_doit.F... Compiling mp2_make_cphf_rhs.F... Compiling mp2_make_tot_dens.F... Compiling mp2_make_tot_wdens.F... mp2_grad.F:44:54: 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling mp2_make_dip_mom.F... Compiling mp2_pstat.F... mp2_grad_doit.F:143:50: 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then | 1 ...... 560 | $ MT_INT, 1, mp2_eaftype)) mp2_eaftype= | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling mp2_input.F... Compiling mp2_make_piy.F... mp2_input.F:126:56: 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) | 2 ...... 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling mp2_make_nos.F... mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) | 2 ...... 153 | $ nva_frozen)) nva_frozen = 0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). mp2_energy.F:645:47: 372 | $ noa_frozen,1) | 2 ...... 645 | call ecce_print1('total energy', mt_dbl, e_total, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). mp2_energy.F:647:63: 148 | $ noa_frozen)) | 2 ...... 647 | if(.not. rtdb_put(rtdb,'mp2:correlation energy',mt_dbl,1,e2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mp2_grad' Compiling mp2_back_transform.F... Compiling mp2_read_tiajb.F... Compiling mp2_pijab_uhf.F... Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... Compiling mp2_lai_fock_uhf.F... Compiling mp2_memory.F... mp2_wijab_uhf.F:102:55: 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_pijab_uhf.F:109:55: 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling mp2_make_tuhf.F... mp2_lai_uhf.F:84:55: 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_memory.F:242:24: 79 | call ga_igop(543, nnbf_sparse, 1, '+') | 2 ...... 242 | call ga_igop(542, max_file, 1, 'max') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). mp2_back_transform.F:377:55: 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mp2_back_transform.F:1098:72: 1098 | C dbl_mb(k_buff),ilo,ihi,jlo,jhi) | ^ Warning: 'k_buff' may be used uninitialized [-Wmaybe-uninitialized] mp2_back_transform.F:1082:20: 1082 | integer k_buff,l_buff | ^ note: 'k_buff' declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mp2_grad' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mp2_grad' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmp2.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmp2.a mp2_grad.o mp2_energy.o mp2_grad_doit.o mp2_make_cphf_rhs.o mp2_make_tot_dens.o mp2_make_tot_wdens.o mp2_make_dip_mom.o mp2_pstat.o mp2_input.o mp2_make_piy.o mp2_make_nos.o mp2_back_transform.o mp2_read_tiajb.o mp2_pijab_uhf.o mp2_wijab_uhf.o mp2_lai_uhf.o mp2_lai_fock_uhf.o mp2_memory.o mp2_make_tuhf.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmp2.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmp2.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmp2.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mp2_grad' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mp2_grad' Making libraries in qhop gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qhop' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qhop' Compiling qhop_setup.F... Compiling qhop_asite.F... Compiling qhop_dsite.F... qhop_setup.F:357:39-48: 357 | read(lfnhdb,1005) (zpef(numpar+1,i),i=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) qhop_setup.F:434:32-41: 434 | write(lfntop,1005)(zpef(i,m),m=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) Compiling qhop_prob.F... Compiling qhop_init.F... Compiling qhop_pindex.F... Compiling qhop_final.F... qhop_init.F:185:35-44: 185 | read(lfntop,1005) (zpef(ipar,i),i=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) qhop_init.F:197:35-44: 197 | write(lfnout,1005)(zpef(ipar,i),i=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) qhop_init.F:88:28: 45 | call ga_brdcst(hop_01,idata,9*numbi,0) | 2 ...... 88 | call ga_brdcst(hop_06,dbl_mb(i_racs),2*mxar*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qhop' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qhop' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqhop.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqhop.a qhop_setup.o qhop_asite.o qhop_dsite.o qhop_prob.o qhop_init.o qhop_pindex.o qhop_final.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqhop.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqhop.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqhop.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qhop' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qhop' Making libraries in property gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/property' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/property' Compiling hnd_efgmap.F... Compiling hnd_efgmap_z4.F... Compiling hnd_elfmap.F... Compiling hnd_elpmap.F... Compiling hnd_eldmap.F... hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) | 2 ...... 115 | & dbl_mb(k_efcc))) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_efgmap.F:255:49: 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) | 2 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling hnd_elpiso.F... Compiling hnd_spind.F... Compiling hnd_elfcon.F... hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) | 2 ...... 140 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). hnd_elfmap.F:275:44: 274 | call ecce_print1('EField components',MT_DBL,elf,3) | 2 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) | 2 ...... 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling hnd_mtpole.F... Compiling prop_input.F... hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) | 2 ...... 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling prop.F... Compiling prp.F... Compiling hnd_mulken.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) | 2 ...... 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling wnbofile.F... prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) | 2 ...... 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). prop_input.F:419:26: 419 | if (inp_f(iso)) then | 1 ...... 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling wefgfile.F... Compiling whypfile.F... Compiling wgshiftfile.F... Compiling wshldfile.F... Compiling hnd_prp_get_dens.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) | 2 ...... 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling hnd_prp_vec_read.F... hnd_mtpole.F:938:72: 938 | do i = 1, ndens | ^ Warning: 'ndens' is used uninitialized [-Wuninitialized] hnd_mtpole.F:783:29: 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) | 2 ...... 941 | call ga_get(g_a,i,i,i,i,val,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_efgmap_z4.F:947:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) | 2 ...... 947 | call ga_get(g_a,i,i,j,j,val,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_efgmap_z4.F:1067:44: 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) | 2 ...... 1067 | & mt_int,nat_slc,atomnr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_efgmap_z4.F:316:15: 316 | & dbl_mb(k_efcc))) call | 1 ...... 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_efgmap_z4.F:478:49: 476 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) | 2 477 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling giaofock.F... Compiling hnd_giaox.F... Compiling hnd_hyperfine_zora.F... Compiling hnd_gshift_zora.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then | 2 ...... 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hnd_property.F:178:13: 172 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', | 2 ...... 178 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling hnd_giaox_zora.F... Compiling int_giao_1ega.F... Compiling giao_aotomo.F... Compiling hnd_diag.F... whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] whypfile.F:82:17: 82 | integer lfn | ^ note: 'lfn' was declared here Compiling hnd_spinspin.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hnd_giaox.F:832:60: 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) | 2 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_sdfc.F... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] wshldfile.F:73:17: 73 | integer lfn | ^ note: 'lfn' was declared here wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] wgshiftfile.F:85:17: 85 | integer lfn | ^ note: 'lfn' was declared here Compiling hnd_psoten.F... Compiling hnd_dsoten.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then | ^ Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] int_giao_1ega.F:42:18: 42 | integer type | ^ note: 'type' declared here int_giao_1ega.F:168:72: 168 | max1e = max1e*nblocks | ^ Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] int_giao_1ega.F:45:21: 45 | integer nblocks | ^ note: 'nblocks' was declared here Compiling prop_atom.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) | 2 ...... 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling aoresponse_driver.F... Compiling aoresponse_driver_new.F... Compiling int_mpole_1ega.F... Compiling aoresponse.F... Compiling aoresponse_beta.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) | 2 ...... 215 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). aoresponse_driver.F:942:26: 704 | if (.not.ga_destroy(g_temp)) call | 2 ...... 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling aor_write_roadata.F... Compiling aoresponse_beta2.F... aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) | 2 ...... 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling fiao_f1_movecs.F... Compiling aor_r1_tensor.F... giaofock.F:930:72: 930 | g_dens=g_dens0 | ^ Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] giaofock.F:776:31: 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 2 ...... 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling aor_r1_tensor_giao.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) | 2 ...... 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_giaox_zora.F:681:32: 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then | 2 ...... 681 | & mt_log,1,skip_cphf_ev_shield)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_giaox_zora.F:1072:61: 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) | 2 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling aor_r1_beta.F... aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call | 2 ...... 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling aor_r1_beta_anl.F... aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call | 2 ...... 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call | 2 ...... 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling giao_b1_movecs.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta | ^ Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] giaofock.F:42:33: 42 | double precision factor_cam,cam_alpha1,cam_beta1 | ^ note: 'factor_cam' was declared here giaofock.F:127:72: 127 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] giaofock.F:23:23: 23 | integer npol,ntot | ^ note: 'ntot' was declared here Compiling fiao_b1_movecs.F... Compiling get_vecB1.F... giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call | 2 ...... 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling get_vecF1.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call | 2 ...... 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling aor_get_fiaoints.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta | ^ Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] giaofock.F:388:44: 388 | & cam_alpha1,cam_beta1,factor_cam | ^ note: 'factor_cam' was declared here giaofock.F:478:72: 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb | ^ Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] giaofock.F:366:23: 366 | integer npol,ntot | ^ note: 'ntot' was declared here Compiling aor_get_giaoints.F... aor_r1_tensor.F:313:72: 313 | & g_temp) ! in : scratch GA array | ^ Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] aor_r1_tensor.F:128:52: 128 | double precision ga_trace_diag,coeffre,coeffim | ^ note: 'coeffim' was declared here Compiling aoresponse_giao_rhs.F... Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... Compiling CalcPerturbedTDPmat1_opt.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis | 2 ...... 307 | & mt_log,1,skip_cphf_ev_hyp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_hyperfine_zora.F:324:55: 230 | & MT_INT, 1, nocc(1)-nocc(2))) | 2 ...... 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_hyperfine_zora.F:591:60: 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) | 2 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling localization_driver.F... Compiling ibo_localization.F... Compiling pm_localization.F... Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... Compiling aor_r1_beta_anl_tools.F... Compiling task_raman.F... Compiling raman_input.F... Compiling raman.F... localization_driver.F:742:54: 148 | & loc_opt )) | 2 ...... 742 | if (.not. rtdb_get(rtdb, 'charge', mt_dbl, 1, q_mol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). raman_input.F:93:58: 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) | 2 ...... 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling waimfile.F... Compiling hnd_eldmap_grid.F... Compiling prop_moldenfile.F... Compiling prop_grid.F... Compiling prop_polfromsos.F... hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) | 2 ...... 111 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) | 2 ...... 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 | ^ Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] get_alfaorbeta_reim.F:367:25: 367 | & caseAO,ind1,ind2 | ^ note: 'ind1' was declared here get_alfaorbeta_reim.F:411:72: 411 | bhi(3) = ind2 | ^ Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] get_alfaorbeta_reim.F:367:30: 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 | ^ Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] get_alfaorbeta_reim.F:206:25: 206 | & caseAO,ind1,ind2 | ^ note: 'ind1' was declared here get_alfaorbeta_reim.F:247:72: 247 | bhi(3) = ind2 | ^ Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] get_alfaorbeta_reim.F:206:30: 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then | 2 ...... 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) | 1 ...... 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) | 2 ...... 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_raman.F:1268:14: 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 | 2 ...... 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) | 2 ...... 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hnd_gshift_zora.F:4308:19: 3123 | & vectors, ! in: MOs | 2 ...... 4308 | & g_dens))! in: dummy not used here | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_gshift_zora.F:4337:18: 3157 | & vectors, ! in: MOs | 2 ...... 4337 | & g_sdens))! in: dummy not used here | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_gshift_zora.F:2151:24: 2151 | call ga_print(vectors) | 1 ...... 5992 | call ga_print(g_munuEPRdia) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) | 2 ...... 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_gshift_zora.F:353:60: 267 | & MT_INT, 1, nocc(1)-nocc(2))) | 2 ...... 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). raman.F:1164:31: 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status | 2 ...... 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_gshift_zora.F:1141:59: 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) | 2 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then | ^ Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] hnd_hyperfine_zora.F:49:46: 49 | double precision val1,coeffpol,ac_occ(2),small,trace, | ^ note: 'ac_occ' declared here hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then | ^ Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] hnd_hyperfine_zora.F:49:46: 49 | double precision val1,coeffpol,ac_occ(2),small,trace, | ^ note: 'ac_occ' declared here hnd_hyperfine_zora.F:569:43: 569 | & skew*conv2MHz, | ^ Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] hnd_hyperfine_zora.F:37:52: 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^ note: 'conv2mhz' was declared here task_raman.F:320:10: 320 | if (response_order.gt.1) | ^ Warning: 'response_order' may be used uninitialized [-Wmaybe-uninitialized] task_raman.F:44:47: 44 | integer nfreq, l_fr, k_fr, response_order, i, first, last | ^ note: 'response_order' declared here hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, | ^ Warning: 'val_ov_coul' is used uninitialized [-Wuninitialized] hnd_gshift_zora.F:5074:46: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, | ^ Warning: 'val_ov_exch' is used uninitialized [-Wuninitialized] hnd_gshift_zora.F:5074:58: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, | ^ Warning: 'val_ov_nojk' is used uninitialized [-Wuninitialized] hnd_gshift_zora.F:5075:32: 5075 | & val_ov_1e,val_ov_eSji | ^ Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] hnd_gshift_zora.F:5204:72: 5204 | par_arr(9,iy,ix)=val_ov_eSji*coeffpol*ppt*(-0.25d0) | ^ Warning: 'val_ov_esji' may be used uninitialized [-Wmaybe-uninitialized] hnd_gshift_zora.F:5075:44: 5075 | & val_ov_1e,val_ov_eSji | ^ note: 'val_ov_esji' was declared here hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) | ^ Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] hnd_gshift_zora.F:2058:25: 2058 | & l_xyz,k_xyz ! dummy variables | ^ note: 'k_xyz' was declared here hnd_gshift_zora.F:4939:72: 4939 | & natoms,oskel) | ^ Warning: 'k_xyz' may be used uninitialized [-Wmaybe-uninitialized] hnd_gshift_zora.F:4881:25: 4881 | & l_xyz,k_xyz ! dummy variables | ^ note: 'k_xyz' was declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/property' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/property' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libproperty.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libproperty.a hnd_efgmap.o hnd_efgmap_z4.o hnd_elfmap.o hnd_elpmap.o hnd_eldmap.o hnd_elpiso.o hnd_spind.o hnd_elfcon.o hnd_elfcon_symm.o hnd_mtpcon.o hnd_mtpole.o prop_input.o prop.o prp.o hnd_mulken.o wnbofile.o wefgfile.o whypfile.o wgshiftfile.o wshldfile.o hnd_prp_get_dens.o hnd_prp_vec_read.o hnd_prop_dens_make.o hnd_property.o giaofock.o hnd_giaox.o hnd_hyperfine_zora.o hnd_gshift_zora.o hnd_giaox_zora.o int_giao_1ega.o giao_aotomo.o hnd_diag.o hnd_spinspin.o hnd_sdfc.o hnd_psoten.o hnd_dsoten.o prop_atom.o aoresponse_driver.o aoresponse_driver_new.o int_mpole_1ega.o aoresponse.o aoresponse_beta.o aor_write_roadata.o aoresponse_beta2.o fiao_f1_movecs.o aor_r1_tensor.o aor_r1_tensor_giao.o aor_r1_beta.o aor_r1_beta_anl.o giao_b1_movecs.o fiao_b1_movecs.o get_vecB1.o get_vecF1.o aor_get_fiaoints.o aor_get_giaoints.o aoresponse_giao_rhs.o get_alfaorbeta_reim.o CalcPerturbedTDPmat1.o CalcPerturbedTDPmat1_opt.o localization_driver.o ibo_localization.o pm_localization.o hnd_vec_write.o giao_b1_movecs_tools.o aor_r1_beta_anl_tools.o task_raman.o raman_input.o raman.o waimfile.o hnd_eldmap_grid.o prop_moldenfile.o prop_grid.o prop_polfromsos.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libproperty.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libproperty.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libproperty.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/property' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/property' Making libraries in solvation gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/solvation' Compiling mnsol_mem.F... Compiling mnsol_interface.F... Compiling mnsol.F... Compiling solv_data.F... Compiling cosmo_smd_output.F... mnsol_interface.F:62:58: 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) | 2 ...... 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling cosmo_vem_output.F... Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) | 1 Warning: Type mismatch in argument 'nc' at (1); passed REAL(8) to INTEGER(8) mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) | 1 Warning: Type mismatch in argument 'lab' at (1); passed REAL(8) to INTEGER(8) mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) | 1 Warning: Type mismatch in argument 'ncnct' at (1); passed REAL(8) to INTEGER(8) mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) | 1 Warning: Type mismatch in argument 'conect' at (1); passed REAL(8) to LOGICAL(8) mnsol.F:1436:31: 1436 | IF (LGRX) CALL SCOPYMN(3,0D0,0,DAREA(1,0),1) | 1 Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) mnsol.F:1562:42: 1562 | IF (LGRX) CALL SCOPYMN(3*(NCROSS+1),0D0,0,DCASLC(1,0),1) | 1 Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) mnsol.F:1785:43: 1785 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAPLY(1,0),1) | 1 Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) mnsol.F:1788:43: 1788 | IF (LGRX) CALL SCOPYMN (3*(NCROSS+1),0D0,0,DCAODD(1,0),1) | 1 Warning: Rank mismatch in argument 'dx' at (1) (rank-1 and scalar) mnsol.F:56:19: 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'c' at (1) (rank-2 and scalar) mnsol.F:56:21: 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'dcds' at (1) (rank-2 and scalar) mnsol.F:56:26: 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'ian' at (1) (rank-1 and scalar) mnsol.F:56:52: 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_input.F... Compiling cosmo_initialize.F... Compiling cosmo_tidy.F... Compiling cosmo_def_radii.F... cosmo_input.F:188:51: 184 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 2 ...... 188 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling cosmo_charges.F... Compiling gepol_lib.F... Compiling grad_hnd_cos.F... cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 2 ...... 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling cosmo_thomson.F... hnd_coschg.F:640:43: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 2 ...... 640 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_coschg.F:661:53: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 2 ...... 661 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_coschg.F:956:55: 956 | if (.not.rtdb_put(rtdb,'cosmo:n_raw',mt_int,1,nefc)) | 1 ...... 1690 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_coschg.F:962:17: 962 | d dbl_mb(i20))) then | 1 ...... 1690 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_coschg.F:1371:54: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 2 ...... 1371 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_coschg.F:1446:52: 632 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 2 ...... 1446 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_coschg.F:1504:39: 1504 | $ 'cosmo:iter_cosmo_vem',mt_int,1,iter_cosmo_vem)) | 1 ...... 1690 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_coschg.F:1579:54: 1579 | $ rtdb_put(rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) | 1 ...... 1690 | if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cosmo_charges.F:107:55: 86 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) | 2 ...... 107 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, | 2 164 | > ma_sizeof(mt_int,1,mt_byte),0) 165 | call ga_brdcst(msg_cosmo1,crad, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cosmo_initialize.F:257:52: 254 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) | 2 ...... 257 | if(.not.rtdb_get(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cosmo_initialize.F:395:52: 171 | if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) | 2 ...... 395 | if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cosmo_initialize.F:480:54: 254 | if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) | 2 ...... 480 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) | 2 ...... 197 | $ int_mb(k_efciat))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_cosmo_lib.F:213:11: 211 | $ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW | 2 212 | if (.not. rtdb_get(rtdb,'cosmo:mfactor',mt_dbl,1, 213 | $ mfactor)) mfactor=1.d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_cosmo_lib.F:1022:55: 1019 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) | 2 ...... 1022 | if(.not.rtdb_put(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/solvation' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libsolvation.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libsolvation.a mnsol_mem.o mnsol_interface.o mnsol.o solv_data.o cosmo_smd_output.o cosmo_vem_output.o cosmo_lebedev.o cosmo_fibonacci.o hnd_cosmo_lib.o hnd_coschg.o cosmo_input.o cosmo_initialize.o cosmo_tidy.o cosmo_def_radii.o cosmo_charges.o gepol_lib.o grad_hnd_cos.o cosmo_thomson.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libsolvation.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libsolvation.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libsolvation.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/solvation' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/solvation' Making libraries in nwpw gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw' USE_OPENMP undefined USE_OPENMP undefined Compiling nwpw_input.F... Compiling nwpw_default.F... Compiling nwpw_vectors_input.F... Making all in nwpwlib gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib' nwpw_default.F:165:54: 151 | > frac_coord) | 2 ...... 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nwpw_vectors_input.F:243:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) | 2 ...... 243 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_vectors_input.F:262:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) | 2 ...... 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) | 2 ...... 436 | value = rtdb_put(rtdb,'band:dos-grid',mt_int,3,cell_expand) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nwpw_input.F:1467:33: 1462 | > mt_int,2,loop)) then | 2 ...... 1467 | > mt_dbl,1,ff)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). nwpw_input.F:1475:33: 1462 | > mt_int,2,loop)) then | 2 ...... 1475 | > mt_int,1,nz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_input.F:1631:62: 1462 | > mt_int,2,loop)) then | 2 ...... 1631 | if (.not.rtdb_get(rtdb,'nwpw:pspspin_count',mt_int,1,nz)) nz=0 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_input.F:1784:56: 1462 | > mt_int,2,loop)) then | 2 ...... 1784 | if (.not.rtdb_get(rtdb,'nwpw:nuterms',mt_int,1,nuterms)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Making all in Parallel gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Parallel' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Parallel' Compiling Parallel.F... Compiling Parallel-mpi.F... Parallel.F:808:19: 626 | call ycopy(n,a,1,b,1) | 2 ...... 808 | call ycopy(n,0.0d0,0,b,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Parallel.F:866:19: 685 | call scopy(n,a,1,b,1) | 2 ...... 866 | call scopy(n,0.0,0,b,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Parallel.F:931:23: 626 | call ycopy(n,a,1,b,1) | 2 ...... 931 | call ycopy(n1,0.0d0,0,c(1,j),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Parallel-mpi.F:1342:72: 1342 | call stupid_icopy8to4(nreq,req,int_mb(request2(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:210:72: 210 | call stupid_icopy8to4(np_i,int_mb(tmp(1)),int_mb(tmp2(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:221:72: 221 | call stupid_icopy8to4(np_j,int_mb(tmp(1)),int_mb(tmp2(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:387:72: 387 | call stupid_icopy8to4(np_i,int_mb(tmp(1)),int_mb(tmp2(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:401:72: 401 | call stupid_icopy8to4(np_j,int_mb(tmp(1)),int_mb(tmp2(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:414:72: 414 | call stupid_icopy8to4(np_k,int_mb(tmp(1)),int_mb(tmp2(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:584:28: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 584 | call MPI_Allreduce(isum2,isumall,stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Parallel-mpi.F:584:34: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 584 | call MPI_Allreduce(isum2,isumall,stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Parallel-mpi.F:782:25: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 782 | call MPI_Allreduce(sum,sumall(1),msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:782:39: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 782 | call MPI_Allreduce(sum,sumall(1),msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). Parallel-mpi.F:783:22: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 783 | > MPI_DOUBLE_PRECISION, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). Parallel-mpi.F:784:22: 546 | > stupid_max,stupid_world,stupid_ierr) | 2 ...... 784 | > MPI_SUM,comm_world,mpierr) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). Parallel-mpi.F:784:30: 546 | > stupid_max,stupid_world,stupid_ierr) | 2 ...... 784 | > MPI_SUM,comm_world,mpierr) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). Parallel-mpi.F:784:41: 546 | > stupid_max,stupid_world,stupid_ierr) | 2 ...... 784 | > MPI_SUM,comm_world,mpierr) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). Parallel-mpi.F:819:25: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 819 | call MPI_Allreduce(sum0,sumall,msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:819:30: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 819 | call MPI_Allreduce(sum0,sumall,msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:822:19: 785 | call ycopy(n,sumall(1),1,sum,1) | 2 ...... 822 | call ycopy(n,sumall,1,sum0,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Parallel-mpi.F:872:25: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 872 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:917:25: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 917 | call MPI_Allreduce(sum0,sumall,msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:917:30: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 917 | call MPI_Allreduce(sum0,sumall,msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:973:72: 973 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:978:72: 978 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:1071:24: 1026 | call MPI_Bcast(sum,stupid_msglen,stupid_double, | 2 ...... 1071 | call MPI_Bcast(sum,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:1117:24: 1026 | call MPI_Bcast(sum,stupid_msglen,stupid_double, | 2 ...... 1117 | call MPI_Bcast(isum4,stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Parallel-mpi.F:1169:72: 1169 | call stupid_icopy8to4(nsize,isum,int_mb(sumall(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:1172:72: 1172 | call stupid_icopy4to8(nsize,int_mb(sumall(1)),isum) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:1267:72: 1267 | call stupid_icopy8to4(nreq,req,int_mb(request2(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:1616:25: 545 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 1616 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:1683:72: 1683 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:1688:72: 1688 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:1785:24: 1026 | call MPI_Bcast(sum,stupid_msglen,stupid_double, | 2 ...... 1785 | call MPI_Bcast(sum,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Parallel-mpi.F:1889:72: 1889 | call stupid_icopy8to4(nsize,isum,int_mb(sumall(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:1892:72: 1892 | call stupid_icopy4to8(nsize,int_mb(sumall(1)),isum) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:2106:27: 1975 | call MPI_IRECV(A2, | 2 ...... 2106 | call MPI_IRECV(IA2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Parallel-mpi.F:2124:27: 1991 | call MPI_ISEND(A1, | 2 ...... 2124 | call MPI_ISEND(IA1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Parallel-mpi.F:2264:72: 2264 | call stupid_icopy8to4(nsize,ival,int_mb(ival4(1))) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) Parallel-mpi.F:2268:20: 2225 | call MPI_SEND(rval,stupid_msglen,stupid_double, | 2 ...... 2268 | call MPI_SEND(int_mb(ival4(1)),stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Parallel-mpi.F:2399:20: 2348 | call MPI_RECV(rval,stupid_msglen,stupid_double, | 2 ...... 2399 | call MPI_RECV(int_mb(ival4(1)),stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Parallel-mpi.F:2403:72: 2403 | call stupid_icopy4to8(nsize,int_mb(ival4(1)),ival) | 1 Warning: Type mismatch in argument 'array4' at (1); passed INTEGER(8) to INTEGER(4) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Parallel' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Parallel' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a Parallel.o Parallel-mpi.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Parallel' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Parallel' Making all in D1dB gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D1dB' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D1dB' Compiling D1dB.F... Compiling Dne.F... Compiling Dnex.F... Compiling skew.F... Compiling Dne_omp.F... Compiling D1dB-mpi.F... Compiling D1dBs-mpi.F... Dne_omp.F:595:19: 428 | > A(shift2), n, | 2 ...... 595 | > Ain(shift+mstart), 2*npack1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne_omp.F:598:19: 431 | > C(shift2), n) | 2 ...... 598 | > Aout(shift+mstart),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). D1dB-mpi.F:85:27: 37 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 85 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). D1dB-mpi.F:85:39: 37 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 85 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). D1dB-mpi.F:232:25: 37 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 232 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:298:32: 173 | call stupid_icopy8to4(1,isum,iisum) | 2 ...... 298 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:303:48: 176 | call stupid_icopy4to8(1,isumall,isum) | 2 ...... 303 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dBs-mpi.F:142:25: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, | 2 ...... 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3254:22: 1028 | > Ain(shift), 2*npack1, | 2 ...... 3254 | > A(shift2), n, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:3257:22: 1031 | > Aout(shift),2*npack1) | 2 ...... 3257 | > C(shift2), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:3034:19: 1211 | > A1(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 3034 | > A(shift2),mcq(ms), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:3037:19: 1214 | > A2(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 3037 | > B(shift2),mcq(ms), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:1087:19: 1087 | > Ain(shift),int_mb(ma(1,ms)+taskid_i), | 1 ...... 3219 | > A(shift2),mcq(ms), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:1094:19: 1094 | > Aout(shift),int_mb(ma(1,ms)+taskid_i), | 1 ...... 3226 | > C(shift2),mcq(ms), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:1687:68: 1687 | call Parallel_shared_vector_zero(.true.,2*(ne(1)+ne(2)),eig) | 1 ...... 5346 | call Parallel_shared_vector_zero(.true.,nall,B) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:1788:47: 1788 | call ycopy(2*(ne(1)+ne(2)),0.0d0,0,eig,1) | 1 ...... 1926 | call ycopy(mcq(ms)*ncq(ms),dbl_mb(Q(1)),1,hml(shift2),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:1815:39: 1815 | call ycopy(2*ne(ms)*ne(ms),hml(shift1),1,dbl_mb(tmp1(1)),1) | 1 ...... 1926 | call ycopy(mcq(ms)*ncq(ms),dbl_mb(Q(1)),1,hml(shift2),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:1817:23: 1723 | > dcpl_mb(tmp1(1)),ne(ms), | 2 ...... 1817 | > dbl_mb(tmp1(1)),ne(ms), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:1819:23: 1725 | > U(shift2),ne(ms), | 2 ...... 1819 | > dbl_mb(tmp2(1)),1,dbl_mb(tmp2(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:1819:41: 1726 | > V(shift2),ne(ms), | 2 ...... 1819 | > dbl_mb(tmp2(1)),1,dbl_mb(tmp2(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:1820:23: 1727 | > dcpl_mb(tmp4(1)),2*ne(1)*ne(1), | 2 ...... 1820 | > dbl_mb(tmp2(1)),2*ne(1)*ne(1), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:2338:56: 2190 | call dscal_omp(n2ft3d,(1.0d0/L(indx0)),A(1,q),1) | 2 ...... 2338 | call DSCAL_OMP(2*npack1,dbl_mb(tmp2(1)+n-1),U(shift),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:2459:52: 2256 | call yscal(ne(ms),sum,U(shift),1) | 2 ...... 2459 | call yscal(2*npack1,dbl_mb(tmp2(1)+n-1),U(shift),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:4275:49: 1720 | > hml(shift1),dcpl_mb(tmp1(1))) | 2 ...... 4275 | call Parallel_shared_vector_copy(.true.,nn,A,A0(shift2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:4275:51: 1720 | > hml(shift1),dcpl_mb(tmp1(1))) | 2 ...... 4275 | call Parallel_shared_vector_copy(.true.,nn,A,A0(shift2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:5435:46: 5255 | > call D1dB_Brdcst_values(kcur,2*npack1,dcpl_mb(A(1))) | 2 ...... 5435 | call D1dB_Brdcst_values(kcur,1,RRM) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:6723:22: 5014 | > A(shift2), | 2 ...... 6723 | > m2cq(ms),int_mb(m2c(1,ms)),int_mb(n2c(1,ms)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Dne.F:7867:22: 948 | > Ain(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 7867 | > Ain(shift),int_mb(ma2(1,ms)+taskid_i), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:7874:22: 955 | > Aout(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 7874 | > Aout(shift),int_mb(ma2(1,ms)+taskid_i), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:7889:22: 991 | > Ain(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 7889 | > Ain(shift),int_mb(ma2(1,ms)+taskid_i), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:7896:22: 998 | > Aout(shift),int_mb(ma(1,ms)+taskid_i), | 2 ...... 7896 | > Aout(shift),int_mb(ma2(1,ms)+taskid_i), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Dne.F:7282:72: 7282 | > 'work1in',work1in(2),work1in(1)) | ^ Warning: 'mcin' may be used uninitialized [-Wmaybe-uninitialized] Dne.F:7237:23: 7237 | integer mcin(2,NBLOCKS),ncin(2,NBLOCKS) | ^ note: 'mcin' declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D1dB' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D1dB' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a D1dB.o Dne.o Dnex.o skew.o Dne_omp.o D1dB-mpi.o D1dBs-mpi.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D1dB' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D1dB' Making all in D3dB gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D3dB' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D3dB' Compiling D3dB-new.F... Compiling D3dBs-new.F... Compiling generate_map_indexes.F... Compiling hilbert.c... Compiling hcurve.c... Compiling olist.c... Compiling trans.F... Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... Compiling D3dB-mpi.F... Compiling D3dBs-mpi.F... hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] 137 | int start,direction; | ^ 1 warning generated. D3dBs-new.F:41:62: 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) | 2 ...... 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:96:62: 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:96:64: 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:573:72: 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:582:72: 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:641:72: 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:647:72: 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:673:31: 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) | 2 ...... 673 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:686:31: 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) | 2 ...... 686 | call scfftb(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:852:72: 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:956:72: 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) D3dBs-new.F:1015:31: 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) | 2 ...... 1015 | call srfftf(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:1028:31: 879 | > scpl_mb(tmpy(1,nb)+offset)) | 2 ...... 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB-new.F:1018:61: 992 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) | 2 ...... 1018 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1079:61: 1052 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 1079 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1079:63: 1052 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 1079 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1708:72: 1708 | call cshift1_fftb(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:1717:72: 1717 | call zeroend_fftb(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:1803:72: 1803 | call cshift1_fftb(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:1809:72: 1809 | call zeroend_fftb(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:1838:31: 1713 | call drfftb(nx(nb),A(indx),dcpl_mb(tmpx(1,nb))) | 2 ...... 1838 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1855:31: 1600 | call dcfftb(nz(nb),dcpl_mb(tmp2(1)),dcpl_mb(tmpz(1,nb))) | 2 ...... 1855 | call dcfftb(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:2248:72: 2248 | call cshift_fftf(nx(nb),ny(nb),nq(nb),1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:2408:72: 2408 | call cshift_fftf(nx(nb),nq1(nb),1,1,A) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) D3dB-new.F:2490:31: 2246 | call drfftf(nx(nb),A((j-1)*nxh+1),dcpl_mb(tmpx(1,nb)+offset)) | 2 ...... 2490 | call drfftf(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:2507:31: 2303 | > dcpl_mb(tmpy(1,nb)+offset)) | 2 ...... 2507 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dBs_pfft.F:972:24: 972 | call srfftf(nx,A(1,i),tmpx) | 1 ...... 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:972:31: 972 | call srfftf(nx,A(1,i),tmpx) | 1 ...... 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1257:27: 1257 | call scfftf(ny,A(1,i),tmpy) | 1 ...... 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1257:34: 1257 | call scfftf(ny,A(1,i),tmpy) | 1 ...... 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1694:27: 1694 | call scfftb(nz,A(1,i),tmpz) | 1 ...... 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1694:34: 1694 | call scfftb(nz,A(1,i),tmpz) | 1 ...... 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1987:24: 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) | 2 ...... 1987 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs_pfft.F:1987:31: 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) | 2 ...... 1987 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB_pfft.F:4018:35: 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) | 2 ...... 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:2615:24: 2615 | call drfftf(nx,A(1,i),tmpx) | 1 ...... 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:2615:31: 2615 | call drfftf(nx,A(1,i),tmpx) | 1 ...... 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:2953:27: 2953 | call dcfftf(ny,A(1,i),tmpy) | 1 ...... 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:2953:34: 2953 | call dcfftf(ny,A(1,i),tmpy) | 1 ...... 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:3468:27: 3468 | call dcfftb(nz,A(1,i),tmpz) | 1 ...... 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:3468:34: 3468 | call dcfftb(nz,A(1,i),tmpz) | 1 ...... 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:3828:24: 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) | 2 ...... 3828 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB_pfft.F:3828:31: 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) | 2 ...... 3828 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), | 2 ...... 663 | > tmp1(int_mb(h_i1_start(1,op,nb))), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-mpi.F:664:24: 91 | > tmp2(int_mb(i2_start(1,nb)+1-1))) | 2 ...... 664 | > tmp2(int_mb(h_i2_start(1,op,nb)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-mpi.F:686:27: 114 | call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)), | 2 ...... 686 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-mpi.F:718:26: 146 | call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)), | 2 ...... 718 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-mpi.F:3286:26: 115 | > stupid_msglen,stupid_scomplex, | 2 ...... 3286 | > 2*stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). D3dBs-mpi.F:3339:27: 1338 | call MPI_ISEND(A(indx), | 2 ...... 3339 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/COMPLEX(4)). D3dBs-mpi.F:3340:27: 1339 | > stupid_msglen,stupid_scomplex, | 2 ...... 3340 | > 2*stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). D3dBs-mpi.F:5218:25: 5120 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, | 2 ...... 5218 | call MPI_Allreduce(sum,real_mb(sumall(1)), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D3dB-mpi.F:502:27: 502 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), | 1 ...... 692 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). D3dB-mpi.F:534:26: 534 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), | 1 ...... 724 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). D3dB-mpi.F:881:28: 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 881 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). D3dB-mpi.F:881:40: 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 881 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). D3dB-mpi.F:946:25: 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 946 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D3dB-mpi.F:1127:17: 669 | call ycopy(msglen,tmp1(int_mb(h_i1_start(1,op,nb))),1, | 2 ...... 1127 | > tmp1(int_mb(i1_start(1,nbb)+1-1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). D3dB-mpi.F:1128:17: 670 | > tmp2(int_mb(h_i2_start(1,op,nb))),1) | 2 ...... 1128 | > tmp2(int_mb(i2_start(1,nbb)+1-1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). D3dB-mpi.F:3257:29: 2766 | call dread(iunit,tmp,(nx(nb)+2)*ny(nb)) | 2 ...... 3257 | call dread(iunit,tmp,(nx(nb))*ny(nb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-mpi.F:3312:29: 2814 | call MPI_RECV(tmp, | 2 ...... 3312 | call MPI_RECV(tmp, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-mpi.F:3901:72: 3901 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:3901:72: 3901 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:4141:72: 4141 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:4141:72: 4141 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:4858:30: 4271 | call dwrite(iunit,tmp,(nx(nb)+2)*ny(nb)) | 2 ...... 4858 | call dwrite(iunit,tmp,(nx(nb))*ny(nb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-mpi.F:5162:72: 5162 | > dcpl_mb(tmp2(1))) !*** map3to1 operation *** | 1 Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:5162:72: 5162 | > dcpl_mb(tmp2(1))) !*** map3to1 operation *** | 1 Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) D3dB-mpi.F:6107:21: 478 | > tmp1(int_mb(h_i1_start(1,op,nb))), | 2 ...... 6107 | > tmp1(int_mb(ic1_start(1)+1-1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-mpi.F:6108:21: 479 | > tmp2(int_mb(h_i2_start(1,op,nb)))) | 2 ...... 6108 | > tmp2(int_mb(ic2_start(1)+1-1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-mpi.F:6984:26: 693 | > stupid_msglen,stupid_double, | 2 ...... 6984 | > 2*stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). D3dB-mpi.F:7037:27: 1621 | call MPI_ISEND(A(indx), | 2 ...... 7037 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/COMPLEX(8)). D3dB-mpi.F:7038:27: 1622 | > stupid_msglen,stupid_complex, | 2 ...... 7038 | > 2*stupid_msglen,stupid_integer, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(4)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D3dB' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D3dB' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a D3dB-new.o D3dBs-new.o generate_map_indexes.o hilbert.o hcurve.o olist.o trans.o D3dB_pfft.o D3dBs_pfft.o D3dB-mpi.o D3dBs-mpi.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D3dB' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/D3dB' Making all in Pneb gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Pneb' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Pneb' Compiling Pneb.F... Pneb.F:2045:55: 2044 | call Parallela_Brdcst_values(1,MASTER,2*(vindex-1),V) | 2 2045 | call Parallela_Brdcst_values(1,MASTER,(sindex-1),S) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:1589:54: 1589 | if (np.gt.1) call C3dB_Vector_SumAll(2*nsize,hml) | 1 ...... 3223 | if (np.gt.1) call C3dB_Vector_SumAll(nsize,hml) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Pneb.F:4542:51: 1097 | call Parallel_shared_vector_zero(.true.,2*nsize,w) | 2 ...... 4542 | call Parallel_shared_vector_zero(.true.,nall,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:4550:35: 4518 | call C1dB_Vector_SumAll(2*nall,B) | 2 ...... 4550 | call C1dB_Vector_SumAll(nall,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:1268:72: 1268 | > dcpl_mb(mat_tmp(1)),hml) | 1 Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(8) to REAL(8) Pneb.F:2564:26: 1913 | call ycopy(2*nsize,hml,1,gml,1) | 2 ...... 2564 | call ycopy(2*nbrill,0.0d0,0,dbl_mb(sm2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:2564:34: 1913 | call ycopy(2*nsize,hml,1,gml,1) | 2 ...... 2564 | call ycopy(2*nbrill,0.0d0,0,dbl_mb(sm2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:2576:72: 2576 | > sum2) | 1 Warning: Type mismatch in argument 'y1' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:2576:72: 2576 | > sum2) | 1 Warning: Type mismatch in argument 'y2' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:2576:31: 2576 | > sum2) | 1 Warning: Rank mismatch in argument 'hml' at (1) (rank-1 and scalar) Pneb.F:2579:72: 2579 | call Pneb_makeOrtho(ms,nbq,npack1,dbl_mb(a_shift)) | 1 Warning: Type mismatch in argument 'a' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:2583:72: 2583 | > sum3) | 1 Warning: Type mismatch in argument 'y1' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:2583:72: 2583 | > sum3) | 1 Warning: Type mismatch in argument 'y2' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:2583:31: 2583 | > sum3) | 1 Warning: Rank mismatch in argument 'hml' at (1) (rank-1 and scalar) Pneb.F:2834:35: 2834 | call Cram_cc_zdot(nb,dbl_mb(index11),dbl_mb(index21),wc1) | 1 ...... 4495 | call Cram_cc_zdot(nbq,Y(indx), Y(indx2),z1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:2834:51: 2834 | call Cram_cc_zdot(nb,dbl_mb(index11),dbl_mb(index21),wc1) | 1 ...... 4495 | call Cram_cc_zdot(nbq,Y(indx), Y(indx2),z1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:3125:72: 3125 | > tmp) | 1 Warning: Type mismatch in argument 'y1' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:3125:72: 3125 | > tmp) | 1 Warning: Type mismatch in argument 'y2' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:3125:29: 3125 | > tmp) | 1 Warning: Rank mismatch in argument 'hml' at (1) (rank-1 and scalar) Pneb.F:4472:72: 4472 | > dbl_mb(svec_shift)) | 1 Warning: Type mismatch in argument 'y' at (1); passed REAL(8) to COMPLEX(8) Pneb.F:5272:60: 5272 | > nbsize*4*(ne(1)*ne(1)+ne(2)*ne(2)),C) | 1 ...... 5416 | > nbsize*8*(ne(1)*ne(1)+ne(2)*ne(2)),C) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:5600:30: 1886 | call dscal_omp(2*nsize,alpha,hml,1) | 2 ...... 5600 | call DSCAL_OMP(nn,alpha,M,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Pneb.F:5817:64: 1970 | call Parallel_shared_vector_copy(.true.,2*nsize,hml,gml) | 2 ...... 5817 | > nbsize*8*(ne(1)*ne(1)+ne(2)*ne(2)),K,U) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Pneb.F:5817:66: 1970 | call Parallel_shared_vector_copy(.true.,2*nsize,hml,gml) | 2 ...... 5817 | > nbsize*8*(ne(1)*ne(1)+ne(2)*ne(2)),K,U) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Pneb.F:5524:17: 5524 | real*8 sum | ^ Warning: 'sum' may be used uninitialized [-Wmaybe-uninitialized] Pneb.F:5824:72: 5824 | shift1 = 1 + (ms-1)*ishift1 + (nb-1)*ishift3 | ^ Warning: 'ishift3' may be used uninitialized [-Wmaybe-uninitialized] Pneb.F:5770:32: 5770 | integer nb,nb1,nb2,ishift3,ishift4,nbsize,nn,i | ^ note: 'ishift3' was declared here Pneb.F:5896:72: 5896 | shift1 = 1 + (ms-1)*ishift1 + (nb-1)*ishift3 | ^ Warning: 'ishift3' may be used uninitialized [-Wmaybe-uninitialized] Pneb.F:5867:32: 5867 | integer nb,nb1,nb2,ishift3,ishift4 | ^ note: 'ishift3' was declared here Pneb.F:5979:72: 5979 | > 4*ne(ms)*ne(ms)*nbsize,A) | ^ Warning: 'ms' may be used uninitialized [-Wmaybe-uninitialized] Pneb.F:5950:16: 5950 | integer ms,ms1,ms2,shift2,ishift2,k | ^ note: 'ms' was declared here Pneb.F:6042:72: 6042 | > 8*ne(ms)*ne(ms)*nbsize,A) | ^ Warning: 'ms' may be used uninitialized [-Wmaybe-uninitialized] Pneb.F:6013:16: 6013 | integer ms,ms1,ms2,shift2,ishift2,k | ^ note: 'ms' was declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Pneb' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Pneb' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a Pneb.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Pneb' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/Pneb' Making all in K1dB gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/K1dB' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/K1dB' Compiling K1dB.F... Compiling K1dB-mpi.F... K1dB-mpi.F:73:27: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 73 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). K1dB-mpi.F:73:39: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 73 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). K1dB-mpi.F:209:28: 30 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 209 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/K1dB' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/K1dB' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a K1dB.o K1dB-mpi.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/K1dB' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/K1dB' Making all in C1dB gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C1dB' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C1dB' Compiling C1dB.F... Compiling C1dB-mpi.F... C1dB-mpi.F:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). C1dB-mpi.F:86:39: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). C1dB-mpi.F:234:25: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 234 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) C1dB-mpi.F:300:32: 174 | call stupid_icopy8to4(1,isum,iisum) | 2 ...... 300 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) C1dB-mpi.F:305:48: 177 | call stupid_icopy4to8(1,isumall,isum) | 2 ...... 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C1dB' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C1dB' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a C1dB.o C1dB-mpi.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C1dB' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C1dB' Making all in C3dB gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C3dB' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C3dB' Compiling C3dB-new.F... Compiling c_trans.F... Compiling C3dB_pfft.F... Compiling C3dB-mpi.F... C3dB-new.F:841:61: 828 | call Parallel_shared_vector_zero(.true.,2*nfft3d_map(nb),A) | 2 ...... 841 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-new.F:873:61: 861 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 873 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-new.F:873:63: 861 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) | 2 ...... 873 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-new.F:2037:35: 2011 | call RCV(9+MSGDBL,tmp(k),mdtob(msglen),rcv_len, | 2 ...... 2037 | call RCV(9+MSGINT,idum,mitob(msglen),rcv_len, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). C3dB-new.F:2039:35: 2010 | call SND(9+MSGINT,idum,mitob(msglen),source,1) | 2 ...... 2039 | call SND(9+MSGDBL,tmp,mdtob(msglen),dest,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). C3dB-new.F:3409:39: 3348 | call C3dB_Vector_SumAll(2,suma) | 2 ...... 3409 | call C3dB_Vector_SumAll(nn*ne,sumall) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:688:24: 492 | > tmp1(int_mb(h_i1_start(1,op,nb))), | 2 ...... 688 | > tmp1(int_mb(h_i1_start(1,op,nb))), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:689:24: 493 | > tmp2(int_mb(h_i2_start(1,op,nb)))) | 2 ...... 689 | > tmp2(int_mb(h_i2_start(1,op,nb)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:713:27: 517 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), | 2 ...... 713 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:745:26: 549 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), | 2 ...... 745 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:909:28: 819 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 909 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). C3dB-mpi.F:909:40: 819 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 909 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). C3dB-mpi.F:972:25: 819 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, | 2 ...... 972 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) C3dB-mpi.F:2881:29: 2605 | call dread(iunit,tmp,2*nx(nb)*ny(nb)) | 2 ...... 2881 | call dread(iunit,tmp,(nx(nb))*ny(nb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:2928:29: 2653 | call MPI_RECV(tmp, | 2 ...... 2928 | call MPI_RECV(tmp, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). C3dB-mpi.F:3035:72: 3035 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) C3dB-mpi.F:3035:72: 3035 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) C3dB-mpi.F:3576:72: 3576 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) C3dB-mpi.F:3576:72: 3576 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** | 1 Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) C3dB-mpi.F:4296:30: 3709 | call dwrite(iunit,tmp,2*nx(nb)*ny(nb)) | 2 ...... 4296 | call dwrite(iunit,tmp,(nx(nb))*ny(nb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C3dB' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C3dB' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a C3dB-new.o c_trans.o C3dB_pfft.o C3dB-mpi.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C3dB' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/C3dB' Making all in DMatrix gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/DMatrix' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/DMatrix' Compiling DMatrix.F... Compiling DMatrix-mpi.F... DMatrix-mpi.F:1626:26: 1268 | call MPI_Bcast(work2,stupid_msglen,stupid_double, | 2 ...... 1626 | call MPI_Bcast(beta,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) DMatrix-mpi.F:1672:21: 1268 | call MPI_Bcast(work2,stupid_msglen,stupid_double, | 2 ...... 1672 | call MPI_Bcast(v2,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) DMatrix-mpi.F:1893:25: 1610 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1893 | call MPI_AllReduce(work1,eig,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) DMatrix-mpi.F:1893:31: 1610 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1893 | call MPI_AllReduce(work1,eig,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) DMatrix-mpi.F:1946:25: 1610 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1946 | call MPI_AllReduce(work1,tu,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) DMatrix-mpi.F:1946:31: 1610 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1946 | call MPI_AllReduce(work1,tu,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) DMatrix-mpi.F:3097:26: 1268 | call MPI_Bcast(work2,stupid_msglen,stupid_double, | 2 ...... 3097 | call MPI_Bcast(beta,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) DMatrix-mpi.F:3142:21: 1268 | call MPI_Bcast(work2,stupid_msglen,stupid_double, | 2 ...... 3142 | call MPI_Bcast(r2,stupid_msglen,stupid_double, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/DMatrix' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/DMatrix' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a DMatrix.o DMatrix-mpi.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/DMatrix' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/DMatrix' Making all in CMatrix gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/CMatrix' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/CMatrix' Compiling CMatrix.F... Compiling CMatrix-mpi.F... CMatrix-mpi.F:1070:39: 288 | call Parallel_shared_vector_zero(.true.,ne0,Bcol(1+(j-1)*ne0)) | 2 ...... 1070 | > C) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1100:27: 1100 | call MPI_Bcast(work1,stupid_msglen, | 1 ...... 1244 | call MPI_Bcast(work2,stupid_msglen,stupid_complex, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1123:25: 1123 | call MPI_Reduce(work2,work1,stupid_msglen, | 1 ...... 1266 | call MPI_Reduce(work1,work2,stupid_msglen,stupid_complex, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1123:31: 1123 | call MPI_Reduce(work2,work1,stupid_msglen, | 1 ...... 1266 | call MPI_Reduce(work1,work2,stupid_msglen,stupid_complex, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1138:51: 1138 | call DAXPY_OMP(nc(taskid_j+1),1.0d0,work1(shift),iwrk, | 1 ...... 1280 | > work2(shift),1, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1139:42: 1139 | > C(i+1,1),mc(taskid_i+1)) | 1 ...... 1281 | > C(1,j+1),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). CMatrix-mpi.F:1849:25: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1849 | call MPI_AllReduce(work1,eig,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) CMatrix-mpi.F:1849:31: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1849 | call MPI_AllReduce(work1,eig,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) CMatrix-mpi.F:1902:25: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1902 | call MPI_AllReduce(work1,tu,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) CMatrix-mpi.F:1902:31: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1902 | call MPI_AllReduce(work1,tu,stupid_msglen, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) CMatrix-mpi.F:1941:27: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1941 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_complex, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). CMatrix-mpi.F:1941:31: 1578 | call MPI_AllReduce(mu0,mu,stupid_msglen, | 2 ...... 1941 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_complex, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). CMatrix-mpi.F:2186:53: 2186 | integer kk,iwrk,icur,jcur,ierr,shift,shft,shft2,shft3 | ^ Warning: 'shft2' may be used uninitialized [-Wmaybe-uninitialized] CMatrix-mpi.F:2186:59: 2186 | integer kk,iwrk,icur,jcur,ierr,shift,shft,shft2,shft3 | ^ Warning: 'shft3' may be used uninitialized [-Wmaybe-uninitialized] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/CMatrix' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/CMatrix' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a CMatrix.o CMatrix-mpi.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/CMatrix' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/CMatrix' Making all in TMatrix gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TMatrix' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TMatrix' Compiling dgemm_omp.F... Compiling dgamm_omp.F... Compiling daxpy_omp.F... Compiling saxpy_omp.F... Compiling dscal_omp.F... Compiling zscal_omp.F... Compiling ffm_multiply_omp_group.F... Compiling zgemm_omp.F... Compiling sgemm_omp.F... Compiling ffw_multiply_omp_group.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TMatrix' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TMatrix' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a dgemm_omp.o dgamm_omp.o daxpy_omp.o saxpy_omp.o dscal_omp.o zscal_omp.o ffm_multiply_omp_group.o zgemm_omp.o sgemm_omp.o ffw_multiply_omp_group.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TMatrix' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TMatrix' Making all in control gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/control' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/control' Compiling control.F... Compiling psi_get_ne.F... Compiling psi_get_version.F... Compiling psi_get_header.F... psi_get_ne.F:53:22: 52 | call iread(4,version,1) | 2 53 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:56:22: 52 | call iread(4,version,1) | 2 ...... 56 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:64:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 63 | msglen = 3 64 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:70:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:157:22: 52 | call iread(4,version,1) | 2 ...... 157 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:160:22: 52 | call iread(4,version,1) | 2 ...... 160 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:168:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 168 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:174:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 174 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:257:22: 52 | call iread(4,version,1) | 2 ...... 257 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:260:22: 52 | call iread(4,version,1) | 2 ...... 260 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:271:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 271 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:277:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 277 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:363:22: 52 | call iread(4,version,1) | 2 ...... 363 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:366:22: 52 | call iread(4,version,1) | 2 ...... 366 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:377:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 377 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:383:49: 62 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 383 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cpsi_get_header.F... psi_get_header.F:53:25: 52 | call iread(4,version,1) | 2 53 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:56:25: 52 | call iread(4,version,1) | 2 ...... 56 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:74:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) | 2 ...... 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:80:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) | 2 ...... 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:124:22: 52 | call iread(4,version,1) | 2 ...... 124 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:127:22: 52 | call iread(4,version,1) | 2 ...... 127 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:135:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) | 2 ...... 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:141:49: 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) | 2 ...... 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rho_check_header.F... cpsi_get_header.F:45:22: 44 | call iread(4,version,1) | 2 45 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_get_header.F:48:22: 44 | call iread(4,version,1) | 2 ...... 48 | call iread(4,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_get_header.F:57:49: 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 56 | msglen = 3 57 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_get_header.F:63:49: 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling get_psp_type.F... rho_check_header.F:58:25: 57 | call iread(4,version,1) | 2 58 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_check_header.F:80:52: 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) | 2 ...... 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) control.F:5103:26: 5103 | > dbl_mb(kvs(1))) | 1 ...... 6035 | if (.not.btdb_get(rtdb,'nwpw:3x3ne_virtual',mt_log,1,value)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). control.F:1583:54: 1583 | if (.not.btdb_put(rtdb,rtdb_unita,mt_dbl,9,unita)) then | 1 ...... 6359 | > mt_dbl,1,wcut_atom)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control_gga.fh:372:60: 64 | value = rtdb_put(rtdb,'cpsd:ispin',mt_int,1,2) | 2 ...... 372 | value = value.and.rtdb_put(rtdb,'pspw:HFX',mt_log,1,.true.) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). control.F:663:22: 663 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1061:22: 1061 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1099:22: 1099 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1175:25: 1175 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1179:58: 1179 | > btdb_put(rtdb,rtdb_unitaf,mt_dbl,9,unita_frozen) | 1 ...... 6359 | > mt_dbl,1,wcut_atom)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1193:28: 1193 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1197:58: 1197 | > btdb_put(rtdb,rtdb_unitaf,mt_dbl,9,unita_frozen) | 1 ...... 6359 | > mt_dbl,1,wcut_atom)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:1203:22: 1203 | call ycopy(9,unita,1,unita_frozen,1) | 1 ...... 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:2573:19: 2573 | call ycopy(9,unita_in,1,unita,1) | 1 ...... 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) control.F:2582:52: 2582 | if (.not.btdb_put(rtdb,rtdb_unita,mt_dbl,9,unita)) | 1 ...... 6359 | > mt_dbl,1,wcut_atom)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:2601:19: 2601 | call ycopy(9,unita,1,unita_out,1) | 1 ...... 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:2632:19: 2632 | call ycopy(9,unita_in,1,unita_frozen,1) | 1 ...... 3861 | call ycopy(4*num_kvectors,0.0d0,0,dbl_mb(kvs(1)),1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) control.F:2641:52: 2641 | if (.not.btdb_put(rtdb,rtdb_unita,mt_dbl,9,unita)) | 1 ...... 6359 | > mt_dbl,1,wcut_atom)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) control.F:4334:53: 4334 | if (.not.btdb_put(rtdb,rtdb_name(1:k),mt_log,1,reset)) | 1 ...... 6359 | > mt_dbl,1,wcut_atom)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/control' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/control' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a control.o psi_get_ne.o psi_get_version.o psi_get_header.o cpsi_get_header.o rho_check_header.o get_psp_type.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/control' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/control' Making all in lattice gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/lattice' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/lattice' Compiling lattice.f... Compiling mask_init.F... Compiling pack.F... Compiling cloak.F... Compiling cram.F... Compiling balance.F... lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) | 2 ...... 1160 | call ycopy(9,0.0d0,0,a,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) lattice.f:1165:26: 1029 | call ycopy(9,unitg,1,ub,1) | 2 ...... 1165 | call ycopy(6*n2ft3d,0.0d0,0,xs,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) lattice.f:1435:26: 1029 | call ycopy(9,unitg,1,ub,1) | 2 ...... 1435 | call ycopy(3*n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) lattice.f:1509:26: 1029 | call ycopy(9,unitg,1,ub,1) | 2 ...... 1509 | call ycopy(3*n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) lattice.f:1710:24: 1029 | call ycopy(9,unitg,1,ub,1) | 2 ...... 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling c_balance.F... Compiling G_init.F... Compiling c_G_init.F... c_balance.F:457:24: 390 | > A(indx), | 2 ...... 457 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). c_balance.F:475:24: 408 | > A(indx), | 2 ...... 475 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling strfac.F... balance.F:483:24: 416 | > A(indx), | 2 ...... 483 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). balance.F:501:24: 434 | > A(indx), | 2 ...... 501 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). Compiling cstrfac.F... pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) | 2 ...... 2993 | call Parallel_shared_vector_copy(.true.,(nida(nb)+nidb(nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:2993:68: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) | 2 ...... 2993 | call Parallel_shared_vector_copy(.true.,(nida(nb)+nidb(nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:469:55: 469 | call Parallel_shared_vector_zero(.true.,2*nfft3d,A) | 1 ...... 696 | call Parallel_shared_vector_zero(.true.,nfft3d,A) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pack.F:758:24: 757 | call icopy(nfft3d,A,1,int_mb(tmp1(1)),1) | 2 758 | call icopy(nfft3d,0,0,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) | 2 223 | call ycopy(2*nfft3d,0.0d0,0,A,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cram.F:352:28: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) | 2 ...... 352 | call ycopy(nfft3d,A,1,dbl_mb(tmp1(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cram.F:401:24: 400 | call icopy(nfft3d,A,1,int_mb(tmp1(1)),1) | 2 401 | call icopy(nfft3d,0,0,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cram.F:983:45: 743 | call C3dB_Vector_SumAll(2*ne,sum) | 2 ...... 983 | if (np.gt.1) call C3dB_Vector_SumAll(2,tsum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cram.F:1290:42: 1047 | sum = ydot(2*int_mb(nidb2_list(1)+nb),A,1,B,1) | 2 ...... 1290 | sum = ydot(int_mb(nidb2_list(1)+nb),A(1),1,B(1),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cram.F:1290:49: 1047 | sum = ydot(2*int_mb(nidb2_list(1)+nb),A,1,B,1) | 2 ...... 1290 | sum = ydot(int_mb(nidb2_list(1)+nb),A(1),1,B(1),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cram.F:1408:66: 1387 | > 2*(int_mb(nidb2_list(1)+nb)),A,B) | 2 ...... 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cram.F:1408:68: 1387 | > 2*(int_mb(nidb2_list(1)+nb)),A,B) | 2 ...... 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/lattice' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/lattice' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a lattice.o mask_init.o pack.o cloak.o cram.o balance.o c_balance.o G_init.o c_G_init.o strfac.o cstrfac.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/lattice' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/lattice' Making all in io gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/io' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/io' Compiling compressed_io.c... Compiling nwpw_message.F... Compiling second.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/io' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/io' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a compressed_io.o nwpw_message.o second.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/io' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/io' Making all in ion gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion' Making all in shake gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion/shake' Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... Compiling unfold.f... Compiling xyz.F... Compiling ion.F... Compiling katm_list.F... Compiling fcoord.f... Compiling seperate_molpsp.F... Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... seperate_pointcharge.F:210:72: 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_pointcharge.F:176:51: 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_pointcharge.F:210:72: 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_pointcharge.F:176:51: 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_pointcharge.F:210:72: 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_pointcharge.F:176:51: 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_pointcharge.F:210:72: 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_pointcharge.F:176:51: 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_pointcharge.F:210:72: 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_pointcharge.F:176:51: 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_pointcharge.F:210:72: 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_pointcharge.F:176:51: 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_pointcharge.F:210:72: 210 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_pointcharge.F:176:51: 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_molpsp.F:199:72: 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_molpsp.F:163:51: 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_molpsp.F:199:72: 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_molpsp.F:163:51: 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_molpsp.F:199:72: 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_molpsp.F:163:51: 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_molpsp.F:199:72: 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_molpsp.F:163:51: 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_molpsp.F:199:72: 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_molpsp.F:163:51: 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_molpsp.F:199:72: 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_molpsp.F:163:51: 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here seperate_molpsp.F:199:72: 199 | do i=1,nion3 | ^ Warning: 'nion3' may be used uninitialized [-Wmaybe-uninitialized] seperate_molpsp.F:163:51: 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here Compiling shake_chain.F... Compiling shake_chain2.F... Compiling shake_chain3.F... Compiling shake_bonddiff.F... Compiling shake_analysis.F... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) | 1 Warning: Missing actual argument for argument '_formal_23' at (1) ion.F:4867:27: 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 ...... 4867 | call ycopy(nat3*nat3,hess,1,hessp,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) ion.F:117:56: 117 | value = btdb_put(rtdb,"nwpw:ke_count",mt_int,1,ke_count) | 1 ...... 4520 | > nhess,dbl_mb(ihess(1)))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). ion.F:397:57: 397 | if (.not.btdb_get(rtdb,"nwpw:ke_count",mt_int,1,ke_count)) | 1 ...... 4483 | > nhess,dbl_mb(ihess(1))) .and. | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). ion.F:758:15: 758 | if (.not. beom_tag_to_element(t,symbol,name,q)) | 1 Warning: Missing actual argument for argument '_formal_23' at (1) ion.F:3071:26: 3071 | call ycopy((3*nion),rion,1,dbl_mb(r1(1)),1) | 1 ...... 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling molecular.F... Compiling pspw_molecule.c... Compiling pspw_atom.c... Compiling pspw_bond.c... pspw_molecule.c:252:12: warning: variable 'msize' set but not used [-Wunused-but-set-variable] 252 | int j,m,msize; | ^ 1 warning generated. gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion/shake' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion/shake' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion/shake' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion/shake' ion.F:1951:40: 1951 | integer function ion_rion_indx_ptr(indx) | ^ Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a center.o ion_FixIon.o incell1.o incell2.o incell3.o unfold.o xyz.o ion.o katm_list.o fcoord.o seperate_molpsp.o seperate_pointcharge.o ion_scaling_atoms.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ion' Making all in pseudopotential gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential' Compiling psp_generator_input.F... Compiling pspsolve.c... Compiling hgh_parse.c... Compiling cpi_parse.c... Compiling teter_parse.c... Compiling carter_parse.c... Compiling qmmm_parse.c... Compiling get_word.c... Compiling name.c... Compiling loggrid.c... Compiling pred_cor.c... Compiling spline.c... Compiling grids.c... Compiling atom.c... Compiling schrodin.c... Compiling pauli.c... hgh_parse.c:25:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 25 | int lmax_out,locp_out; | ^ hgh_parse.c:25:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] 25 | int lmax_out,locp_out; | ^ hgh_parse.c:26:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] 26 | double rlocal_out; | ^ hgh_parse.c:29:14: warning: unused variable 'nmax_l' [-Wunused-variable] 29 | int nmax_l[4]; | ^~~~~~ hgh_parse.c:46:14: warning: unused variable 'line' [-Wunused-variable] 46 | char line[255]; | ^~~~ hgh_parse.c:47:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 47 | int argc,value; | ^ hgh_parse.c:47:19: warning: unused variable 'value' [-Wunused-variable] 47 | int argc,value; | ^~~~~ hgh_parse.c:48:14: warning: unused variable 'words' [-Wunused-variable] 48 | char words[20][80]; | ^~~~~ 8 warnings generated. cpi_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 60 | int argc,value; | ^ 1 warning generated. Compiling dirac.c... carter_parse.c:39:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 39 | double over_fourpi; | ^ carter_parse.c:41:15: warning: unused variable 'nl' [-Wunused-variable] 41 | int *nl; | ^~ carter_parse.c:42:18: warning: unused variable 'l' [-Wunused-variable] 42 | int i,k,l,p,p1; | ^ carter_parse.c:45:19: warning: unused variable 'rl' [-Wunused-variable] 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~ carter_parse.c:45:24: warning: unused variable 'tmp' [-Wunused-variable] 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ carter_parse.c:45:30: warning: unused variable 'tmp2' [-Wunused-variable] 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ carter_parse.c:45:37: warning: unused variable 'sc_rho' [-Wunused-variable] 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~ carter_parse.c:45:46: warning: unused variable 'sc_rhol' [-Wunused-variable] 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ carter_parse.c:45:56: warning: unused variable 'sc_drho' [-Wunused-variable] 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ carter_parse.c:45:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 45 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ carter_parse.c:46:7: warning: unused variable 'psil' [-Wunused-variable] 46 | **psil, | ^~~~ carter_parse.c:47:7: warning: unused variable 'pspl' [-Wunused-variable] 47 | **pspl; | ^~~~ carter_parse.c:48:22: warning: unused variable 'rmax' [-Wunused-variable] 48 | double drl=0.0,rmax; | ^~~~ carter_parse.c:50:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] 50 | int lmax,locp,lmaxp; | ^ carter_parse.c:51:14: warning: unused variable 'r0' [-Wunused-variable] 51 | double r0,xx; | ^~ carter_parse.c:51:17: warning: unused variable 'xx' [-Wunused-variable] 51 | double r0,xx; | ^~ carter_parse.c:52:14: warning: unused variable 'n' [-Wunused-variable] 52 | int n[10]; | ^ carter_parse.c:54:31: warning: unused variable 'e99' [-Wunused-variable] 54 | double r2well,rcore[10],e99,e999; | ^~~ carter_parse.c:54:35: warning: unused variable 'e999' [-Wunused-variable] 54 | double r2well,rcore[10],e99,e999; | ^~~~ carter_parse.c:62:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 62 | int argc; | ^ 20 warnings generated. In file included from pspsolve.c:16: ./rpspsolve.c:31:7: warning: unused variable 'i' [-Wunused-variable] 31 | int i, j, k, l, p, Nlinear, Nvalence; | ^ ./rpspsolve.c:31:10: warning: unused variable 'j' [-Wunused-variable] 31 | int i, j, k, l, p, Nlinear, Nvalence; | ^ ./rpspsolve.c:31:16: warning: unused variable 'l' [-Wunused-variable] 31 | int i, j, k, l, p, Nlinear, Nvalence; | ^ ./rpspsolve.c:49:9: warning: unused variable 'soutfile' [-Wunused-variable] 49 | char *soutfile = (char *) malloc (m0 + m2 + 9); | ^~~~~~~~ 4 warnings generated. Compiling zora.c... qmmm_parse.c:45:41: warning: unused variable 's_sigma' [-Wunused-variable] 45 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ qmmm_parse.c:52:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 52 | int argc; | ^ 2 warnings generated. Compiling dft.c... Compiling hartree.c... teter_parse.c:49:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] 49 | double r0,xx; | ^ teter_parse.c:60:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 60 | int argc; | ^ 2 warnings generated. Compiling dirac_exchange.c... Compiling perdew_wang.c... get_word.c:131:11: warning: equality comparison with extraneous parentheses [-Wparentheses-equality] 131 | if ((c=='\n')) | ~^~~~~~ get_word.c:131:11: note: remove extraneous parentheses around the comparison to silence this warning 131 | if ((c=='\n')) | ~ ^ ~ get_word.c:131:11: note: use '=' to turn this equality comparison into an assignment 131 | if ((c=='\n')) | ^~ | = get_word.c:156:11: warning: equality comparison with extraneous parentheses [-Wparentheses-equality] 156 | if ((c=='\n')) | ~^~~~~~ get_word.c:156:11: note: remove extraneous parentheses around the comparison to silence this warning 156 | if ((c=='\n')) | ~ ^ ~ get_word.c:156:11: note: use '=' to turn this equality comparison into an assignment 156 | if ((c=='\n')) | ^~ | = get_word.c:147:11: warning: variable 'n' set but not used [-Wunused-but-set-variable] 147 | int c,n=0,value; | ^ 3 warnings generated. grids.c:142:48: warning: format specifies type 'unsigned long' but the argument has type 'double *' [-Wformat] 142 | printf(" address: %lx\n", grid); | ~~~ ^~~~ grids.c:147:28: warning: format specifies type 'unsigned long' but the argument has type 'double *' [-Wformat] 147 | printf("%lx ", cur->grid); | ~~~ ^~~~~~~~~ 2 warnings generated. Compiling perdew_zunger.c... Compiling vosko.c... Compiling pbe_exchange.c... Compiling pbe_correlation.c... zora.c:116:29: warning: passing 'const double *' to parameter of type 'double *' discards qualifiers [-Wincompatible-pointer-types-discards-qualifiers] 116 | Derivative_LogGrid (v, dv); | ^ ./loggrid.h:36:40: note: passing argument to parameter here 36 | extern void Derivative_LogGrid(double *, double *); | ^ zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, | ^~ zora.c:370:25: warning: passing 'const double *' to parameter of type 'double *' discards qualifiers [-Wincompatible-pointer-types-discards-qualifiers] 370 | Derivative_LogGrid (v, dv); | ^ ./loggrid.h:36:40: note: passing argument to parameter here 36 | extern void Derivative_LogGrid(double *, double *); | ^ zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ 4 warnings generated. Compiling revpbe_exchange.c... dirac.c:114:29: warning: passing 'const double *' to parameter of type 'double *' discards qualifiers [-Wincompatible-pointer-types-discards-qualifiers] 114 | Derivative_LogGrid (v, dv); | ^ ./loggrid.h:36:40: note: passing argument to parameter here 36 | extern void Derivative_LogGrid(double *, double *); | ^ dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, | ^~ dirac.c:368:25: warning: passing 'const double *' to parameter of type 'double *' discards qualifiers [-Wincompatible-pointer-types-discards-qualifiers] 368 | Derivative_LogGrid (v, dv); | ^ ./loggrid.h:36:40: note: passing argument to parameter here 36 | extern void Derivative_LogGrid(double *, double *); | ^ dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ dirac.c:510:29: warning: passing 'const double *' to parameter of type 'double *' discards qualifiers [-Wincompatible-pointer-types-discards-qualifiers] 510 | Derivative_LogGrid (v, dv); | ^ ./loggrid.h:36:40: note: passing argument to parameter here 36 | extern void Derivative_LogGrid(double *, double *); | ^ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] 457 | L2, L0, | ^~ dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^ dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^~~~~ 9 warnings generated. atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; | ^~ atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] 546 | int st; | ^~ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ 3 warnings generated. Compiling revpbe_correlation.c... pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, | ^ 1 warning generated. dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] 140 | int k,NN,n0,n1=0; | ^ 1 warning generated. Compiling becke_exchange.c... perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^ perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 46 | double sevensixth; | ^ 2 warnings generated. Compiling lyp_correlation.c... Compiling hamann.c... perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^ perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^ perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; | ^ 3 warnings generated. Compiling troullier.c... Compiling xpansion.c... vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^ vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^ vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; | ^ 3 warnings generated. Compiling gaussj.c... pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^ 1 warning generated. Compiling vanderbilt.c... revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^ 1 warning generated. Compiling xpansion2.c... pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^ pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; | ^ 2 warnings generated. Compiling psp1d.c... Compiling generate_rho_semicore.c... revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^ revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; | ^ 2 warnings generated. lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^ lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; | ^~~~ 2 warnings generated. Compiling debug.c... becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ becke_exchange.c:36:16: warning: unused variable 'damp' [-Wunused-variable] 36 | double lap,damp,ddamp; | ^~~~ becke_exchange.c:36:21: warning: unused variable 'ddamp' [-Wunused-variable] 36 | double lap,damp,ddamp; | ^~~~~ becke_exchange.c:37:12: warning: unused variable 'z5' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ becke_exchange.c:37:15: warning: unused variable 'z4' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ becke_exchange.c:37:18: warning: unused variable 'z3' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ becke_exchange.c:37:21: warning: unused variable 'z2' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ becke_exchange.c:37:24: warning: unused variable 'z1' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ becke_exchange.c:39:41: warning: unused variable 'two_onethird' [-Wunused-variable] 39 | double rho_fourthirds,rho_onethird, two_onethird; | ^~~~~~~~~~~~ becke_exchange.c:59:13: warning: variable 'G2' set but not used [-Wunused-but-set-variable] 59 | double *G2; | ^ becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; | ^ 11 warnings generated. Compiling rhamann.c... Compiling rtroullier.c... Compiling rpsp.c... troullier.c:191:15: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^ 1 warning generated. Making all in paw_atom gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential/paw_atom' vanderbilt.c:209:15: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^ 1 warning generated. xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; | ^ xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] 89 | double r1,r2,r4,r6,r8,r10; | ^ xpansion2.c:115:27: warning: variable 'r9' set but not used [-Wunused-but-set-variable] 115 | double r1,r2,r3,r5,r7,r9; | ^ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^ 4 warnings generated. rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; | ^ 1 warning generated. rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] 73 | int p, p1, p2; | ^~ rpsp.c:73:14: warning: unused variable 'p2' [-Wunused-variable] 73 | int p, p1, p2; | ^~ rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; | ^~ rpsp.c:53:15: warning: unused variable 'rlocal' [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ rpsp.c:53:23: warning: unused variable 'clocal' [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ 5 warnings generated. rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ 1 warning generated. gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential/paw_atom' Compiling paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... Compiling paw_scattering.c... Compiling paw_schrodin.c... Compiling paw_pauli.c... Compiling paw_orbitals.c... paw_atom_driver.c:35:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 35 | int lmax_out,locp_out; | ^ paw_atom_driver.c:35:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] 35 | int lmax_out,locp_out; | ^ paw_atom_driver.c:36:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] 36 | double rlocal_out; | ^ paw_atom_driver.c:39:14: warning: unused variable 'zatom' [-Wunused-variable] 39 | double zatom,zion; /* local psp parameters */ | ^~~~~ paw_atom_driver.c:39:20: warning: unused variable 'zion' [-Wunused-variable] 39 | double zatom,zion; /* local psp parameters */ | ^~~~ paw_atom_driver.c:40:12: warning: unused variable 'over_fourpi' [-Wunused-variable] 40 | double over_fourpi; | ^~~~~~~~~~~ paw_atom_driver.c:42:15: warning: unused variable 'nl' [-Wunused-variable] 42 | int *nl; | ^~ paw_atom_driver.c:43:14: warning: unused variable 'i' [-Wunused-variable] 43 | int i,k,l,p,p1; | ^ paw_atom_driver.c:43:16: warning: unused variable 'k' [-Wunused-variable] 43 | int i,k,l,p,p1; | ^ paw_atom_driver.c:43:18: warning: unused variable 'l' [-Wunused-variable] 43 | int i,k,l,p,p1; | ^ paw_atom_driver.c:43:20: warning: unused variable 'p' [-Wunused-variable] 43 | int i,k,l,p,p1; | ^ paw_atom_driver.c:43:22: warning: unused variable 'p1' [-Wunused-variable] 43 | int i,k,l,p,p1; | ^~ paw_atom_driver.c:44:14: warning: unused variable 'Ngrid' [-Wunused-variable] 44 | int Ngrid,nrl; | ^~~~~ paw_atom_driver.c:44:20: warning: unused variable 'nrl' [-Wunused-variable] 44 | int Ngrid,nrl; | ^~~ paw_atom_driver.c:45:15: warning: unused variable 'rgrid' [-Wunused-variable] 45 | double *rgrid,*psi,*psp; | ^~~~~ paw_atom_driver.c:45:22: warning: unused variable 'psi' [-Wunused-variable] 45 | double *rgrid,*psi,*psp; | ^~~ paw_atom_driver.c:45:27: warning: unused variable 'psp' [-Wunused-variable] 45 | double *rgrid,*psi,*psp; | ^~~ paw_atom_driver.c:46:19: warning: unused variable 'rl' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~ paw_atom_driver.c:46:24: warning: unused variable 'tmp' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ paw_atom_driver.c:46:30: warning: unused variable 'tmp2' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ paw_atom_driver.c:46:37: warning: unused variable 'sc_rho' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~ paw_atom_driver.c:46:46: warning: unused variable 'sc_rhol' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ paw_atom_driver.c:46:56: warning: unused variable 'sc_drho' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ paw_atom_driver.c:46:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 46 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ paw_atom_driver.c:47:7: warning: unused variable 'psil' [-Wunused-variable] 47 | **psil, | ^~~~ paw_atom_driver.c:48:7: warning: unused variable 'pspl' [-Wunused-variable] 48 | **pspl; | ^~~~ paw_atom_driver.c:49:14: warning: unused variable 'drl' [-Wunused-variable] 49 | double drl,rmax; | ^~~ paw_atom_driver.c:49:18: warning: unused variable 'rmax' [-Wunused-variable] 49 | double drl,rmax; | ^~~~ paw_atom_driver.c:51:14: warning: unused variable 'lmax' [-Wunused-variable] 51 | int lmax,locp,lmaxp; | ^~~~ paw_atom_driver.c:51:19: warning: unused variable 'locp' [-Wunused-variable] 51 | int lmax,locp,lmaxp; | ^~~~ paw_atom_driver.c:51:24: warning: unused variable 'lmaxp' [-Wunused-variable] 51 | int lmax,locp,lmaxp; | ^~~~~ paw_atom_driver.c:52:14: warning: unused variable 'r0' [-Wunused-variable] 52 | double r0,xx; | ^~ paw_atom_driver.c:52:17: warning: unused variable 'xx' [-Wunused-variable] 52 | double r0,xx; | ^~ paw_atom_driver.c:53:14: warning: unused variable 'n' [-Wunused-variable] 53 | int n[10]; | ^ paw_atom_driver.c:54:14: warning: unused variable 'pspdat' [-Wunused-variable] 54 | int pspdat,pspcode,pspxc; | ^~~~~~ paw_atom_driver.c:54:21: warning: unused variable 'pspcode' [-Wunused-variable] 54 | int pspdat,pspcode,pspxc; | ^~~~~~~ paw_atom_driver.c:54:29: warning: unused variable 'pspxc' [-Wunused-variable] 54 | int pspdat,pspcode,pspxc; | ^~~~~ paw_atom_driver.c:55:14: warning: unused variable 'r2well' [-Wunused-variable] 55 | double r2well,rcore[10],e99,e999; | ^~~~~~ paw_atom_driver.c:55:21: warning: unused variable 'rcore' [-Wunused-variable] 55 | double r2well,rcore[10],e99,e999; | ^~~~~ paw_atom_driver.c:55:31: warning: unused variable 'e99' [-Wunused-variable] 55 | double r2well,rcore[10],e99,e999; | ^~~ paw_atom_driver.c:55:35: warning: unused variable 'e999' [-Wunused-variable] 55 | double r2well,rcore[10],e99,e999; | ^~~~ paw_atom_driver.c:56:14: warning: unused variable 'rchrg' [-Wunused-variable] 56 | double rchrg,fchrg,qchrg,pi; | ^~~~~ paw_atom_driver.c:56:20: warning: unused variable 'fchrg' [-Wunused-variable] 56 | double rchrg,fchrg,qchrg,pi; | ^~~~~ paw_atom_driver.c:56:26: warning: unused variable 'qchrg' [-Wunused-variable] 56 | double rchrg,fchrg,qchrg,pi; | ^~~~~ paw_atom_driver.c:56:32: warning: unused variable 'pi' [-Wunused-variable] 56 | double rchrg,fchrg,qchrg,pi; | ^~ paw_atom_driver.c:59:13: warning: unused variable 'w' [-Wunused-variable] 59 | char *w,*tc; | ^ paw_atom_driver.c:59:16: warning: unused variable 'tc' [-Wunused-variable] 59 | char *w,*tc; | ^~ paw_atom_driver.c:60:13: warning: unused variable 'fp' [-Wunused-variable] 60 | FILE *fp; | ^~ paw_atom_driver.c:62:14: warning: unused variable 'comment' [-Wunused-variable] 62 | char comment[255]; | ^~~~~~~ paw_atom_driver.c:63:14: warning: unused variable 'argc' [-Wunused-variable] 63 | int argc; | ^~~~ paw_atom_driver.c:76:11: warning: unused variable 'full_filename' [-Wunused-variable] 76 | char *full_filename = (char *) malloc(m9+25+5); | ^~~~~~~~~~~~~ 51 warnings generated. Compiling paw_kinetic_energy.c... Compiling paw_potential.c... paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 316 | double *rgrid; | ^ 1 warning generated. Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 110 | int Ngrid; | ^ 1 warning generated. Compiling paw_hartree.c... Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... Compiling paw_matrix_elements.c... paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 356 | node, | ^ 1 warning generated. paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 453 | double *rgrid; | ^ 1 warning generated. Compiling paw_pred_cor.c... paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | double *rgrid; | ^ paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; | ^ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^ paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; | ^ paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^ 5 warnings generated. Compiling paw_loggrid.c... Compiling paw_bisect.c... Compiling paw_error_function.c... Compiling paw_get_inverse.c... Compiling paw_my_constants.c... Compiling paw_utilities.c... Compiling paw_output.c... Compiling paw_sdir.c... Compiling paw_my_memory.c... paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] 26 | double tmp; | ^ paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] 39 | double** psi_ps0; | ^ 2 warnings generated. gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential/paw_atom' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential/paw_atom' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a paw_atom_driver.o paw_atom.o paw_basis.o paw_scattering.o paw_schrodin.o paw_pauli.o paw_orbitals.o paw_kinetic_energy.o paw_potential.o paw_dirac_exchange.o paw_vosko.o paw_hartree.o paw_core.o paw_comp_charge.o paw_ion.o paw_matrix_elements.o paw_pred_cor.o paw_loggrid.o paw_bisect.o paw_error_function.o paw_get_inverse.o paw_my_constants.o paw_utilities.o paw_output.o paw_sdir.o paw_my_memory.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential/paw_atom' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential/paw_atom' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a psp_generator_input.o pspsolve.o hgh_parse.o cpi_parse.o teter_parse.o carter_parse.o qmmm_parse.o get_word.o name.o loggrid.o pred_cor.o spline.o grids.o atom.o schrodin.o pauli.o dirac.o zora.o dft.o hartree.o dirac_exchange.o perdew_wang.o perdew_zunger.o vosko.o pbe_exchange.o pbe_correlation.o revpbe_exchange.o revpbe_correlation.o becke_exchange.o lyp_correlation.o hamann.o troullier.o xpansion.o gaussj.o vanderbilt.o xpansion2.o psp1d.o generate_rho_semicore.o debug.o rhamann.o rtroullier.o rpsp.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/pseudopotential' Making all in utilities gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities' Making all in paw_utilities gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... Compiling nwpw_scratch.F... Compiling nwpw_list.F... gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... Compiling nwpw_interp.F... Compiling kerker_G.F... Compiling cpmd_properties.F... Compiling nwpw_rdf.F... Compiling pair_dist.F... Compiling pair_dist2.F... Compiling pair_distab.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) | 2 ...... 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling auto_corr.F... Compiling generate_unfolded_xyz.F... Compiling matrix.f... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) | 2 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling simp.F... Compiling is_sORd.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... Compiling getfilling.F... Compiling CIF_write.F... Compiling densityofstates.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... Compiling cellgeometry.F... Compiling cpsi_data.F... Compiling psi_data.F... Compiling butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) | 2 ...... 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) | 2 ...... 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling nwpw_talker.c... Compiling nwpw_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... Compiling btdb.F... Compiling beom.F... Compiling task_paulsmatrix.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) | 2 ...... 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpw_expression.F:82:58: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) | 2 ...... 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). nwpw_expression.F:143:48: 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 | 2 ...... 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling nwpw_cosmo.F... Compiling nwpw_born.F... Compiling nwpw_cdft.F... nwpw_talker.c:36:19: warning: unused variable 'valread' [-Wunused-variable] 36 | int sock = 0, valread; | ^~~~~~~ nwpw_talker.c:197:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 197 | int sock = 0, valread; | ^ 2 warnings generated. Compiling nwpw_fftpack3d.F... nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) | 2 ...... 246 | call dcffti(nz,tmp(tz)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:250:23: 54 | call jcopy(nz,A(indx),inc3c,tmp,1) | 2 ...... 250 | call jcopy(nz,A(indx),inc3c,tmp,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:250:37: 54 | call jcopy(nz,A(indx),inc3c,tmp,1) | 2 ...... 250 | call jcopy(nz,A(indx),inc3c,tmp,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:251:24: 55 | call dcfftb(nz,tmp,tmp(tz)) | 2 ...... 251 | call dcfftb(nz,tmp,tmp(tz)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:251:28: 55 | call dcfftb(nz,tmp,tmp(tz)) | 2 ...... 251 | call dcfftb(nz,tmp,tmp(tz)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:344:24: 175 | call dcfftf(ny,tmp,tmp(ty)) | 2 ...... 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_fftpack3d.F:344:28: 175 | call dcfftf(ny,tmp,tmp(ty)) | 2 ...... 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_cdft.F:65:32: 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) | 2 ...... 65 | > nion,dbl_mb(qcdft(1)))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_born.F:156:60: 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) | 2 ...... 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_emachine.c:178:31: warning: unused variable 'tmps' [-Wunused-variable] 178 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; | ^~~~ nwpw_emachine.c:178:40: warning: unused variable 'tmpss' [-Wunused-variable] 178 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; | ^~~~~ nwpw_emachine.c:472:30: warning: unused variable 'arg4' [-Wunused-variable] 472 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ nwpw_emachine.c:663:30: warning: unused variable 'arg4' [-Wunused-variable] 663 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ nwpw_emachine.c:945:8: warning: unused variable 'i' [-Wunused-variable] 945 | int i; | ^ 5 warnings generated. Compiling nwpw_gaunt.F... Compiling nwpw_compcharge.F... nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). nwpw_cosmo.F:86:57: 86 | if (.not.btdb_get(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) gcds = 0.0d0 | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:88:56: 88 | if (.not.btdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:134:34: 134 | > mt_dbl,1,qthresh)) then | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:144:34: 144 | > mt_dbl,1,qalpha)) then | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:180:61: 180 | if(.not.btdb_get(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion)) | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:182:61: 182 | if(.not.btdb_get(rtdb,'nwpw_cosmo:Qelc',mt_dbl,1,Qelc)) | 1 ...... 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_cosmo.F:256:58: 254 | value = btdb_put(rtdb,'nwpw_cosmo:Qt',mt_log,1,(Qt.and.Qt0)) | 2 255 | value = value.and. 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling nwpw_gintegrals3.F... Compiling nwpw_xc.F... Compiling nwpw_vosko.F... Compiling nwpw_gga.F... Compiling nwpw_SpecialKummer.F... Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) | 2 ...... 1606 | call Parallel_shared_vector_zero(.true.,2*npack0,v_smooth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_compcharge.F:2098:34: 754 | call ycopy(nray,0.0d0,0,vlray,1) | 2 ...... 2098 | call ycopy(2*npack0,0.0d0,0,dng_smooth,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_compcharge.F:4276:72: 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) nwpw_compcharge.F:1158:72: 1158 | call Parallel_shared_vector_zero(.true.,8,dbl_mb(tmp(1))) | ^ Warning: 'tmp' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:1135:66: 1135 | integer glm_cmp(2),glm_cmp_smooth(2),gvtmp(2),ftmp(2),tmp(2) | ^ note: 'tmp' declared here nwpw_compcharge.F:1158:72: 1158 | call Parallel_shared_vector_zero(.true.,8,dbl_mb(tmp(1))) | ^ Warning: 'tmp' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:1135:66: 1135 | integer glm_cmp(2),glm_cmp_smooth(2),gvtmp(2),ftmp(2),tmp(2) | ^ note: 'tmp' declared here nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) | ^ Warning: 'gx' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:1136:16: 1136 | integer Gx,Gy,Gz | ^ note: 'gx' was declared here nwpw_compcharge.F:1262:72: 1262 | > dbl_mb(tmp(1)+1)) | ^ Warning: 'gy' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:1136:19: 1136 | integer Gx,Gy,Gz | ^ note: 'gy' was declared here nwpw_compcharge.F:1264:72: 1264 | > dbl_mb(tmp(1)+2)) | ^ Warning: 'gz' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:1136:22: 1136 | integer Gx,Gy,Gz | ^ note: 'gz' was declared here nwpw_compcharge.F:4404:72: 4404 | > dbl_mb(ftmp(1))) | ^ Warning: 'ftmp' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:4374:59: 4374 | integer glm_cmp(2),glm_cmp_smooth(2),gvtmp(2),ftmp(2),tmp(2) | ^ note: 'ftmp' declared here nwpw_compcharge.F:4476:72: 4476 | > dbl_mb(tmp(1))) | ^ Warning: 'gx' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:4373:44: 4373 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gx' was declared here nwpw_compcharge.F:4478:72: 4478 | > dbl_mb(tmp(1)+1)) | ^ Warning: 'gy' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:4373:47: 4373 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gy' was declared here nwpw_compcharge.F:4480:72: 4480 | > dbl_mb(tmp(1)+2)) | ^ Warning: 'gz' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:4373:50: 4373 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here nwpw_compcharge.F:4668:72: 4668 | > dbl_mb(ftmp(1))) | ^ Warning: 'ftmp' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:4645:43: 4645 | integer glm_cmp(2),glmvcmp(2),ftmp(2),tmp(2) | ^ note: 'ftmp' declared here nwpw_compcharge.F:4728:72: 4728 | > dbl_mb(tmp(1))) | ^ Warning: 'gx' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:4644:33: 4644 | integer indx,indx1,indx2,Gx,Gy,Gz | ^ note: 'gx' was declared here nwpw_compcharge.F:4730:72: 4730 | > dbl_mb(tmp(1)+1)) | ^ Warning: 'gy' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:4644:36: 4644 | integer indx,indx1,indx2,Gx,Gy,Gz | ^ note: 'gy' was declared here nwpw_compcharge.F:4732:72: 4732 | > dbl_mb(tmp(1)+2)) | ^ Warning: 'gz' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:4644:39: 4644 | integer indx,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here nwpw_compcharge.F:5375:72: 5375 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(ftmp(1)),1) | ^ Warning: 'ftmp' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:5349:59: 5349 | integer glm_cmp(2),glm_cmp_smooth(2),gvtmp(2),ftmp(2) | ^ note: 'ftmp' declared here nwpw_compcharge.F:5438:72: 5438 | call Pack_tt_idot(0,dbl_mb(Gx),dbl_mb(gvtmp(1)),e1x) | ^ Warning: 'gx' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:5348:44: 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gx' was declared here nwpw_compcharge.F:5439:72: 5439 | call Pack_tt_idot(0,dbl_mb(Gy),dbl_mb(gvtmp(1)),e1y) | ^ Warning: 'gy' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:5348:47: 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gy' was declared here nwpw_compcharge.F:5440:72: 5440 | call Pack_tt_idot(0,dbl_mb(Gz),dbl_mb(gvtmp(1)),e1z) | ^ Warning: 'gz' may be used uninitialized [-Wmaybe-uninitialized] nwpw_compcharge.F:5348:50: 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities/paw_utilities' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities/paw_utilities' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities/paw_utilities' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities/paw_utilities' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a nwpw_filefind.o nwpw_scratch.o nwpw_list.o nwpw_scf_mixing.o nwpw_spline.o nwpw_interp.o kerker_G.o cpmd_properties.o nwpw_rdf.o pair_dist.o pair_dist2.o pair_distab.o auto_corr.o generate_unfolded_xyz.o matrix.o simp.o is_sORd.o psi_filefind.o v_psi_filefind.o getfilling.o CIF_write.o densityofstates.o MOTION_nframes.o spdf_name.o cell.o cellgeometry.o cpsi_data.o psi_data.o butter.o print_elapsed_time.o log_integrate.o nwpw_parse.o nwpw_matrix_invert.o analysis_expansion_coef.o nwpw_double_factorial.o nwpw_kbpp_ray.o nwpw_talker.o nwpw_expression.o nwpw_emachine.o BA_memory.o btdb.o beom.o task_paulsmatrix.o nwpw_cosmo.o nwpw_born.o nwpw_cdft.o nwpw_fftpack3d.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/utilities' Making all in unitcell gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/unitcell' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/unitcell' Compiling simulation_cell_input.F... simulation_cell_input.F:411:49: 403 | if (.not. rtdb_put(rtdb,rtdb_name,mt_dbl,9,unita)) | 2 ...... 411 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,3,ngrid)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). simulation_cell_input.F:430:49: 403 | if (.not. rtdb_put(rtdb,rtdb_name,mt_dbl,9,unita)) | 2 ...... 430 | if (.not. rtdb_put(rtdb,rtdb_name,mt_dbl,1,box_delta)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/unitcell' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/unitcell' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a simulation_cell_input.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/unitcell' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/unitcell' Making all in brillouin_zone gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/brillouin_zone' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/brillouin_zone' Compiling brillouin_zone_input.F... Compiling brillioun.F... brillouin_zone_input.F:157:26: 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) | 2 ...... 157 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). brillouin_zone_input.F:272:49: 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) | 2 ...... 272 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,3,nn)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) brillouin_zone_input.F:416:49: 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) | 2 ...... 416 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,3,nn)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/brillouin_zone' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/brillouin_zone' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a brillouin_zone_input.o brillioun.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/brillouin_zone' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/brillouin_zone' Making all in fractional gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/fractional' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/fractional' Compiling fractional.F... Compiling frac_occ_input.F... Compiling frac_occ.F... frac_occ_input.F:126:26: 106 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,norbs)) | 2 ...... 126 | > dbl_mb(occ(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). frac_occ.F:54:26: 31 | if (.not. btdb_get(rtdb,rtdb_name,mt_int,1,num_states)) | 2 ...... 54 | > dbl_mb(occ(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/fractional' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/fractional' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a fractional.o frac_occ_input.o frac_occ.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/fractional' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/fractional' Making all in linesearch gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/linesearch' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/linesearch' Compiling linesearch.F... Compiling Order_Values.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/linesearch' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/linesearch' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a linesearch.o Order_Values.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/linesearch' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/linesearch' Making all in timing gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/timing' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/timing' Compiling nwpw_timing.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/timing' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/timing' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a nwpw_timing.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/timing' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/timing' Making all in ewald gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ewald' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ewald' Compiling ewald.F... Compiling ewald_strfac.F... ewald.F:605:11: 605 | do i=ion_nion_qm(1)+1,ion_nion() | 1 Warning: More actual than formal arguments in procedure call at (1) ewald.F:955:52: 792 | > dcpl_mb(s(1))) | 2 ...... 955 | call Parallel_shared_vector_zero(.false.,nion,dbl_mb(fx(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). ewald.F:1179:39: 364 | call ycopy(3*enpack,0.0d0,0,dbl_mb(eG(1)),1) | 2 ...... 1179 | call ycopy((2*enpack),0.0d0,0,dcpl_mb(strf(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ewald.F:1127:23: 1127 | integer H(2),F(2),tmp1(2),tmp2(2),exi(2),strf(2) | ^ Warning: 'f[0]' may be used uninitialized [-Wmaybe-uninitialized] ewald.F:1694:23: 1694 | integer H(2),F(2),tmp1(2),tmp2(2),exi(2),strf(2) | ^ Warning: 'f[0]' may be used uninitialized [-Wmaybe-uninitialized] ewald.F:2255:23: 2255 | integer H(2),F(2),tmp1(2),tmp2(2),exi(2),strf(2) | ^ Warning: 'f[0]' may be used uninitialized [-Wmaybe-uninitialized] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ewald' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ewald' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a ewald.o ewald_strfac.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ewald' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/ewald' Making all in thermostats gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/thermostats' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/thermostats' Compiling nose-hoover.F... nose-hoover.F:65:52: 62 | if (.not.btdb_get(rtdb,'cpmd:nose_restart',mt_log,1,nosers)) | 2 ...... 65 | if (.not.btdb_get(rtdb,'cpmd:Mchain',mt_int,1,Mchain)) Mchain = 1 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nose-hoover.F:238:51: 237 | value = value.and.btdb_put(rtdb,'cpmd:eke0',mt_dbl,1,eke0_init) | 2 238 | > .and.btdb_put(rtdb,'cpmd:Mchain',mt_int,1,Mchain) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/thermostats' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/thermostats' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a nose-hoover.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/thermostats' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/thermostats' Making all in MetaDynamics gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/MetaDynamics' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/MetaDynamics' Compiling metadynamics_input.F... Compiling metadynamics_aux.F... Compiling metadynamics.F... metadynamics_aux.F:227:14: 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) metadynamics_aux.F:229:14: 229 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) metadynamics_aux.F:243:20: 243 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) metadynamics_aux.F:255:17: 255 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) metadynamics_aux.F:306:14: 306 | C1 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) metadynamics_aux.F:308:14: 308 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) metadynamics_aux.F:336:20: 336 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) metadynamics_aux.F:368:17: 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) metadynamics_input.F:274:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 274 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:282:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 282 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:288:34: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 288 | > nparammeta,dbl_mb(parammeta(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). metadynamics_input.F:302:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 302 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:304:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 304 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:380:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 380 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:388:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 388 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:408:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 408 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:410:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 410 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:489:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 489 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:497:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 497 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:517:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 517 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:519:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 519 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:668:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 668 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:676:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 676 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:696:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 696 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:698:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 698 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:797:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 797 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:805:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 805 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:825:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 825 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:827:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 827 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:906:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 906 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:914:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 914 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:934:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 934 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:936:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 936 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1024:61: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1024 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1032:61: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1032 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1052:61: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1052 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1054:61: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1054 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1057:59: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1057 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetacount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1059:59: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1059 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metacount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1061:59: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1061 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metarayshift) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1063:59: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1063 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metaraycount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1066:49: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1066 | > rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetaprintcount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1148:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1148 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1156:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1156 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1176:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1176 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1178:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1178 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1290:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1290 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1298:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1298 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1318:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1318 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1320:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1320 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1404:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1404 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1412:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1412 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1432:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1432 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1434:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1434 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1512:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1512 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1520:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1520 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1540:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1540 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1542:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1542 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1698:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1698 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1706:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1706 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1726:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1726 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1728:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1728 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1804:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1804 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1812:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1812 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1832:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1832 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1834:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1834 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1957:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1957 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1965:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1965 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1985:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1985 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:1987:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1987 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2068:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2068 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2076:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2076 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2096:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2096 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2098:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2098 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2231:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2231 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2239:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2239 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2259:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2259 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics_input.F:2261:57: 176 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2261 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) metadynamics.F:71:51: 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) | 2 ...... 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). metadynamics.F:669:41: 646 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) | 2 ...... 669 | > nxmeta_all,dbl_mb(ymeta(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/MetaDynamics' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/MetaDynamics' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a metadynamics_input.o metadynamics_aux.o metadynamics.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/MetaDynamics' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/MetaDynamics' Making all in TAMD gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TAMD' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TAMD' Compiling tamd_input.F... Compiling tamd.F... tamd_input.F:195:47: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 195 | value = rtdb_put(rtdb,rtdb_name,mt_log,1,zfixed) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). tamd_input.F:320:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 320 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:328:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 328 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:348:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 348 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:350:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 350 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:452:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 452 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:460:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 460 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:480:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 480 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:482:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 482 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:585:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 585 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:593:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 593 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:613:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 613 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:615:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 615 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:800:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 800 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:808:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 808 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:828:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 828 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:830:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 830 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:950:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 950 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:958:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 958 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:978:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 978 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:980:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 980 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1084:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1084 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1092:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1092 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1112:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1112 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1114:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1114 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1202:61: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1202 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1210:61: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1210 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1230:61: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1230 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1232:61: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1232 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1235:59: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1235 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetacount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1237:59: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1237 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metacount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1239:59: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1239 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metarayshift) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1241:59: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1241 | value=value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,metaraycount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1244:49: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1244 | > rtdb_put(rtdb,rtdb_name,mt_int,1,maxmetaprintcount) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1326:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1326 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1334:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1334 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1354:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1354 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1356:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1356 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1468:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1468 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1476:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1476 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1496:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1496 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1498:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1498 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1582:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1582 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1590:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1590 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1610:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1610 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1612:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1612 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1711:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1711 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1719:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1719 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1739:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1739 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1741:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1741 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1845:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1845 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1853:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1853 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1873:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1873 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:1875:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 1875 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2027:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2027 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2035:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2035 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2055:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2055 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2057:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2057 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2164:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2164 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,nindxmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2172:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2172 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nparammeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2192:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2192 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nmeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd_input.F:2194:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) | 2 ...... 2194 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) tamd.F:66:51: 50 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) | 2 ...... 66 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,zfixed)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). tamd.F:734:57: 708 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) | 2 ...... 734 | > btdb_put(rtdb,rtdb_name,mt_dbl,nmeta,ztamd) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tamd.F:2357:72: 2357 | do i=1,ndim | ^ Warning: 'ndim' may be used uninitialized [-Wmaybe-uninitialized] tamd.F:2273:26: 2273 | integer i,s1,s2,ndim,nparam,nindx,ntype,count,sindx(10),sparam(10) | ^ note: 'ndim' declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TAMD' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TAMD' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a tamd_input.o tamd.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TAMD' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/TAMD' Making all in FMM gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/FMM' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/FMM' Compiling fmm.F... fmm.F:378:46: 272 | call Parallel_Vector_SumAll(((lmax+1)**2)*(n*n*n),Mlm) | 2 ...... 378 | call Parallel_Vector_SumAll((lmax+1)**2,Llm) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/FMM' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/FMM' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a fmm.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/FMM' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/FMM' Making all in md_xs gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs' Making all in FEFF6L gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs/FEFF6L' Compiling md_xs_input.F... Compiling md_xs.F... md_xs_input.F:125:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) | 2 ...... 125 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,rmax) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). md_xs_input.F:183:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) | 2 ...... 183 | > rtdb_put(rtdb,rtdb_name,mt_int,2,isteps) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_xs.F:1116:30: 994 | call ycopy(2*nr,0.0d0,0,chi_r,1) | 2 ...... 1116 | call ycopy(nkf0,0.0d0,0,dbl_mb(tchi(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). md_xs.F:127:36: 123 | > mt_dbl,1,temperature)) then | 2 ...... 127 | > mt_int,2,steps)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). md_xs.F:452:51: 450 | if (.not.btdb_get(rtdb,'md_xs:center',mt_int,1,center)) | 2 451 | > center = 1 452 | if (.not.btdb_get(rtdb,'md_xs:rmax',mt_dbl,1,rmax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling feff6Lib.F... md_xs.F:299:72: 299 | call ycopy(nat3,0.0d0,0,dbl_mb(dq0(1)),1) | ^ Warning: 'dq0' may be used uninitialized [-Wmaybe-uninitialized] md_xs.F:40:49: 40 | integer ihesst(2),ihess(2),ihessp(2),dq0(2),dq1(2) | ^ note: 'dq0' declared here md_xs.F:300:72: 300 | call ycopy(nat3,0.0d0,0,dbl_mb(dq1(1)),1) | ^ Warning: 'dq1' may be used uninitialized [-Wmaybe-uninitialized] md_xs.F:40:56: 40 | integer ihesst(2),ihess(2),ihessp(2),dq0(2),dq1(2) | ^ note: 'dq1' declared here md_xs.F:271:13: 271 | if (mc_algorithm.eq.0) then | ^ Warning: 'mc_algorithm' may be used uninitialized [-Wmaybe-uninitialized] md_xs.F:39:66: 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm | ^ note: 'mc_algorithm' was declared here feff6Lib.F:163:19: 163 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] feff6Lib.F:9605:19: 9605 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] feff6Lib.F:932:19: 932 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] feff6Lib.F:12183:19: 12183 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] feff6Lib.F:11719:19: 11719 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] feff6Lib.F:1336:19: 1336 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, test, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] feff6Lib.F:4014:19: 4014 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs/FEFF6L' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a feff6Lib.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs/FEFF6L' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs/FEFF6L' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a md_xs_input.o md_xs.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/md_xs' Making all in nwpwxc gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/nwpwxc' Compiling nwpwxc_block.F... Compiling nwpwxc_add.F... Compiling nwpwxc_query.F... Compiling nwpwxc_nwchem.F... Compiling nwpwxc_vdw3d.F... gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/nwpwxc' nwpwxc_nwchem.F:256:33: 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 2 ...... 256 | > nwpwxc_cam_alpha) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). nwpwxc_nwchem.F:292:46: 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 2 ...... 292 | + nwpwxc_num_f,nwpwxc_ids) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_nwchem.F:295:48: 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 2 ...... 295 | + nwpwxc_usr_num,nwpwxc_usr_ids) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_nwchem.F:366:56: 320 | if (rtdb_get(rtdb,'int:cando_txs',mt_log,1,junk)) then | 2 ...... 366 | status=status.and.rtdb_get(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling nwpwxc_eval.F... Compiling nwpwxc_x_att.F... Compiling nwpwxc_x_b88.F... Compiling nwpwxc_x_bnl.F... Compiling nwpwxc_x_camb88.F... Compiling nwpwxc_x_camlsd.F... Compiling nwpwxc_x_campbe.F... Compiling nwpwxc_x_cams12.F... Compiling nwpwxc_x_dirac.F... Compiling nwpwxc_x_gill.F... Compiling nwpwxc_x_hse08.F... Compiling nwpwxc_x_ft97.F... Compiling nwpwxc_x_m05.F... Compiling nwpwxc_x_m06.F... Compiling nwpwxc_x_m11.F... Compiling nwpwxc_x_opt.F... Compiling nwpwxc_x_pbe.F... Compiling nwpwxc_x_rpbe.F... Compiling nwpwxc_x_pkzb99.F... Compiling nwpwxc_x_s12.F... Compiling nwpwxc_x_sogga.F... Compiling nwpwxc_x_tpss03.F... Compiling nwpwxc_x_wpbe.F... Compiling nwpwxc_x_vs98.F... Compiling nwpwxc_c_b95.F... Compiling nwpwxc_c_ft97.F... Compiling nwpwxc_c_lyp.F... Compiling nwpwxc_c_m05.F... Compiling nwpwxc_c_m06.F... Compiling nwpwxc_c_m11.F... Compiling nwpwxc_c_opt.F... Compiling nwpwxc_c_p91.F... Compiling nwpwxc_c_p91_vwn5.F... Compiling nwpwxc_c_pw91lda.F... Compiling nwpwxc_c_sogga.F... Compiling nwpwxc_c_pbe.F... Compiling nwpwxc_c_Mpbe.F... Compiling nwpwxc_c_pkzb99.F... Compiling nwpwxc_c_tpss03.F... Compiling nwpwxc_c_vs98.F... Compiling nwpwxc_c_lsda.F... Compiling nwpwxc_c_vwn1.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) | ^ Warning: 'ccc' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_c_tpss03.F:104:32: 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here Compiling nwpwxc_c_vwn1_rpa.F... Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_c_op.F... Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' Compiling nwpwxc_x_pw91.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 509 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3c.F:612:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 612 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3c.F:1311:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1311 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3c.F:1312:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1312 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3c.F:1736:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1736 | if (np.gt.1) call GA_DGOP(9+MSGDBL,c6save,n*(n+1)/2,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3c.F:1738:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1738 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6ij,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3c.F:2381:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2381 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6i,n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3c.F:2382:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2382 | if (np.gt.1) call GA_DGOP(9+MSGDBL,drij,drijsize,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-4) nwpwxc_vdw3c.F:2440:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2440 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3c.F:2483:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... ./build_dftd3a.sh Compiling nwpwxc_c_scan.F... nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxcP_xc_b97.c:455:6: warning: variable 'exaa' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 455 | if(ra > *tol_rho ) { | ^~~~~~~~~~~~~ nwpwxcP_xc_b97.c:508:38: note: uninitialized use occurs here 508 | FX[ _FXC_E ] = ScalGGAX*(ra43*exaa + rb43*exbb); | ^~~~ nwpwxcP_xc_b97.c:455:3: note: remove the 'if' if its condition is always true 455 | if(ra > *tol_rho ) { | ^~~~~~~~~~~~~~~~~~ 456 | if(max_pow_u == 2 ){ 457 | nwpwxcP_xc_gss3tar(ra,gaa,gamma_xss,xss, 458 | &exaa,&Gex_aa_ra,&Gex_aa_gaa, 459 | &Gex_aa_rara,&Gex_aa_ragaa,&Gex_aa_gaagaa); 460 | }else{ 461 | nwpwxcP_xc_gss5tar(ra,gaa,gamma_xss,xss, 462 | &exaa,&Gex_aa_ra,&Gex_aa_gaa, 463 | &Gex_aa_rara,&Gex_aa_ragaa,&Gex_aa_gaagaa); 464 | } 465 | //Slater-X and derivatives 466 | ra43 = -CX *pow(ra,(4.0/3.0)); 467 | ra13 = -CX43*pow(ra,(1.0/3.0)); 468 | raM23= -CX49*pow(ra,(-2.0/3.0)); 469 | } else { | ~~~~~~ 470 | ra43 = 0.0; | ~~~~~~~~~~~ nwpwxcP_xc_b97.c:435:14: note: initialize the variable 'exaa' to silence this warning 435 | double exaa,exbb; | ^ | = 0.0 nwpwxcP_xc_b97.c:480:6: warning: variable 'exbb' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 480 | if(rb > *tol_rho ) { | ^~~~~~~~~~~~~ nwpwxcP_xc_b97.c:508:50: note: uninitialized use occurs here 508 | FX[ _FXC_E ] = ScalGGAX*(ra43*exaa + rb43*exbb); | ^~~~ nwpwxcP_xc_b97.c:480:3: note: remove the 'if' if its condition is always true 480 | if(rb > *tol_rho ) { | ^~~~~~~~~~~~~~~~~~ 481 | if(max_pow_u == 2 ){ 482 | nwpwxcP_xc_gss3tar(rb,gbb,gamma_xss,xss, 483 | &exbb,&Gex_bb_rb,&Gex_bb_gbb, 484 | &Gex_bb_rbrb,&Gex_bb_rbgbb,&Gex_bb_gbbgbb); 485 | }else{ 486 | nwpwxcP_xc_gss5tar(rb,gbb,gamma_xss,xss, 487 | &exbb,&Gex_bb_rb,&Gex_bb_gbb, 488 | &Gex_bb_rbrb,&Gex_bb_rbgbb,&Gex_bb_gbbgbb); 489 | } 490 | //Slater-X, more or less 491 | rb43 = -CX *pow(rb,(4.0/3.0)); 492 | rb13 = -CX43*pow(rb,(1.0/3.0)); 493 | rbM23= -CX49*pow(rb,(-2.0/3.0)); 494 | } else { | ~~~~~~ 495 | rb43 = 0.0; | ~~~~~~~~~~~ nwpwxcP_xc_b97.c:435:19: note: initialize the variable 'exbb' to silence this warning 435 | double exaa,exbb; | ^ | = 0.0 nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^ nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^ nwpwxcP_xc_b97.c:609:6: warning: variable 'Gec_a0_ra' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 609 | if(ra > *tol_rho) { | ^~~~~~~~~~~~~ nwpwxcP_xc_b97.c:641:27: note: uninitialized use occurs here 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; | ^~~~~~~~~ nwpwxcP_xc_b97.c:609:3: note: remove the 'if' if its condition is always true 609 | if(ra > *tol_rho) { | ^~~~~~~~~~~~~~~~~ 610 | nwpwxcP_c_pwlda(ra, 0.0, FCLDA); 611 | //ec_ra0 *= ra; 612 | ec_a0 =FCLDA[_FXC_E] ; 613 | Gec_a0_ra =FCLDA[_FXC_RA] ; 614 | //Gec_a0_rb =0.0;//FCLDA[_FXC_RB] ; 615 | Gec_a0_rara=FCLDA[_FXC_RARA]; 616 | //Gec_a0_rbrb=0.0;//FCLDA[_FXC_RBRB]; 617 | //Gec_a0_rarb=0.0;//FCLDA[_FXC_RARB]; 618 | } else { | ~~~~~~ 619 | ec_a0 = 0.0; | ~~~~~~~~~~~~ 620 | Gec_a0 = 0.0; | ~~~~~~~~~~~~~ 621 | Gec_a0_rara = 0.0; | ~~~~~~~~~~~~~~~~~~ 622 | } | ~ nwpwxcP_xc_b97.c:552:19: note: initialize the variable 'Gec_a0_ra' to silence this warning 552 | double Gec_a0_ra,Gec_a0_rara; | ^ | = 0.0 nwpwxcP_xc_b97.c:625:6: warning: variable 'Gec_b0_rb' is used uninitialized whenever 'if' condition is false [-Wsometimes-uninitialized] 625 | if(rb > *tol_rho) { | ^~~~~~~~~~~~~ nwpwxcP_xc_b97.c:642:27: note: uninitialized use occurs here 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; | ^~~~~~~~~ nwpwxcP_xc_b97.c:625:3: note: remove the 'if' if its condition is always true 625 | if(rb > *tol_rho) { | ^~~~~~~~~~~~~~~~~ 626 | nwpwxcP_c_pwlda(0.0, rb, FCLDA); 627 | //ec_rb0 *= rb; 628 | ec_b0 =FCLDA[_FXC_E] ; 629 | //Gec_b0_ra =0.0;//FCLDA[_FXC_RA] ; 630 | Gec_b0_rb =FCLDA[_FXC_RB] ; 631 | //Gec_b0_rara=0.0;//FCLDA[_FXC_RARA]; 632 | Gec_b0_rbrb=FCLDA[_FXC_RBRB]; 633 | //Gec_b0_rarb=0.0;//FCLDA[_FXC_RARB]; 634 | } else { | ~~~~~~ 635 | ec_b0 = 0.0; | ~~~~~~~~~~~~ 636 | Gec_b0 = 0.0; | ~~~~~~~~~~~~~ 637 | Gec_b0_rbrb = 0.0; | ~~~~~~~~~~~~~~~~~~ 638 | } | ~ nwpwxcP_xc_b97.c:553:19: note: initialize the variable 'Gec_b0_rb' to silence this warning 553 | double Gec_b0_rb,Gec_b0_rbrb; | ^ | = 0.0 6 warnings generated. using existing dftd3.tgz Hmm... Looks like a unified diff to me... The text leading up to this was: -------------------------- |--- dftd3.f 2016-06-07 18:30:18.000000000 -0700 |+++ nwpwxc_vdw3a.F 2023-10-16 10:55:00.981252161 -0700 -------------------------- Patching file nwpwxc_vdw3a.F using Plan A... Hunk #1 succeeded at 25. Hunk #2 succeeded at 70. Hunk #3 succeeded at 124. Hunk #4 succeeded at 161. Hunk #5 succeeded at 224. Hunk #6 succeeded at 253. Hunk #7 succeeded at 268. Hunk #8 succeeded at 290. Hunk #9 succeeded at 358. Hunk #10 succeeded at 452. Hunk #11 succeeded at 491. Hunk #12 succeeded at 537. Hunk #13 succeeded at 552. Hunk #14 succeeded at 577. Hunk #15 succeeded at 588. Hunk #16 succeeded at 605. Hunk #17 succeeded at 613. Hunk #18 succeeded at 657. Hunk #19 succeeded at 676. Hunk #20 succeeded at 705. Hunk #21 succeeded at 790. Hunk #22 succeeded at 809. Hunk #23 succeeded at 851. Hunk #24 succeeded at 869. Hunk #25 succeeded at 883. Hunk #26 succeeded at 897. Hunk #27 succeeded at 918. Hunk #28 succeeded at 934. Hunk #29 succeeded at 944. Hunk #30 succeeded at 958. Hunk #31 succeeded at 992. Hunk #32 succeeded at 1045. Hunk #33 succeeded at 1088. Hunk #34 succeeded at 1327. Hunk #35 succeeded at 1494. Hunk #36 succeeded at 1534. Hunk #37 succeeded at 1572. Hunk #38 succeeded at 1600. Hunk #39 succeeded at 1613. Hunk #40 succeeded at 1624. Hunk #41 succeeded at 1636. Hunk #42 succeeded at 1662. Hunk #43 succeeded at 1691. Hunk #44 succeeded at 1702. Hunk #45 succeeded at 1744. Hunk #46 succeeded at 1767. Hunk #47 succeeded at 1776. Hunk #48 succeeded at 1819. Hunk #49 succeeded at 1852. Hunk #50 succeeded at 1896. Hunk #51 succeeded at 1940. Hunk #52 succeeded at 2000. Hunk #53 succeeded at 2047. Hunk #54 succeeded at 2070. Hunk #55 succeeded at 2090. Hunk #56 succeeded at 2143. Hunk #57 succeeded at 2151. Hunk #58 succeeded at 2169. Hunk #59 succeeded at 2191. Hunk #60 succeeded at 2201. Hunk #61 succeeded at 2216. Hunk #62 succeeded at 2231. Hunk #63 succeeded at 2258. Hunk #64 succeeded at 2272. Hunk #65 succeeded at 2286. Hunk #66 succeeded at 2347. Hunk #67 succeeded at 2366. Hunk #68 succeeded at 2391. Hunk #69 succeeded at 2400. Hunk #70 succeeded at 2424. Hunk #71 succeeded at 2449. Hunk #72 succeeded at 2553. Hunk #73 succeeded at 2592. Hunk #74 succeeded at 2601. Hunk #75 succeeded at 2709. Hunk #76 succeeded at 2717. Hunk #77 succeeded at 2727. Hunk #78 succeeded at 2776. Hunk #79 succeeded at 2835. Hunk #80 succeeded at 2859. Hunk #81 succeeded at 2874. Hunk #82 succeeded at 2903. done Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3a.F:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1785 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:1786:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1786 | if (np.gt.1) call GA_DGOP(9+MSGDBL,r2ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:1787:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 1787 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dmp,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2373:41: 1788 | if (np.gt.1) call GA_IGOP(9+MSGINT,icomp,n*n,'+') | 2 ...... 2373 | if (np.gt.1) call GA_IGOP(9+MSGINT,iabccalc,n*(n+1)/2,'+') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/INTEGER(2)). nwpwxc_vdw3a.F:2458:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2458 | if (np.gt.1) call GA_DGOP(9+MSGDBL,r2abc,n*(n+1)/2,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2459:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2459 | if (np.gt.1) call GA_DGOP(9+MSGDBL,r3abc,n*(n+1)/2,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2460:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2460 | if (np.gt.1) call GA_DGOP(9+MSGDBL,c6abc,n*(n+1)/2,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2461:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2461 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6ij,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3a.F:2564:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2564 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6i,n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2565:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2565 | if (np.gt.1) call GA_DGOP(9+MSGDBL,drij,n*(n+1)/2,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) nwpwxc_vdw3a.F:2605:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 ...... 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) nwpwxc_vdw3b.F:1139:9: 1139 | if(nl.lt.2)then | ^ Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3b.F:1109:23: 1109 | integer i,j,nn,nl | ^ note: 'nl' was declared here nwpwxc_vdw3a.F:1849:24: 1849 | real*8 cn(n),i6,e6,e8,e10,edisp | ^ Warning: 'e6' is used uninitialized [-Wuninitialized] nwpwxc_vdw3a.F:395:19: 395 | if(minc6.and.j.lt.1)then | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3a.F:128:17: 128 | integer i,j,k,z,nn,iat,jat,i1,i2 | ^ note: 'j' was declared here nwpwxc_vdw3a.F:398:19: 398 | if(maxc6.and.k.lt.1)then | ^ Warning: 'k' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3a.F:128:19: 128 | integer i,j,k,z,nn,iat,jat,i1,i2 | ^ note: 'k' was declared here nwpwxc_vdw3c.F:1082:53: 1082 | real*8, allocatable,dimension(:,:,:,:) :: drij !d(E)/d(r_ij) derivative wrt. dist. iat-jat | ^ Warning: 'drij.offset' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[2].stride' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[3].stride' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3c.F:2581:24: 2581 | real*8 cn(n),i6,e6,e8,e10,edisp | ^ Warning: 'e6' is used uninitialized [-Wuninitialized] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/nwpwxc' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/nwpwxc' /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/depend.x -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -I/usr/local/include > dependencies Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a nwpwxc_block.o nwpwxc_add.o nwpwxc_query.o nwpwxc_nwchem.o nwpwxc_vdw3d.o nwpwxc_eval.o nwpwxc_x_att.o nwpwxc_x_b88.o nwpwxc_x_bnl.o nwpwxc_x_camb88.o nwpwxc_x_camlsd.o nwpwxc_x_campbe.o nwpwxc_x_cams12.o nwpwxc_x_dirac.o nwpwxc_x_gill.o nwpwxc_x_hse08.o nwpwxc_x_ft97.o nwpwxc_x_m05.o nwpwxc_x_m06.o nwpwxc_x_m11.o nwpwxc_x_opt.o nwpwxc_x_pbe.o nwpwxc_x_rpbe.o nwpwxc_x_pkzb99.o nwpwxc_x_s12.o nwpwxc_x_sogga.o nwpwxc_x_tpss03.o nwpwxc_x_wpbe.o nwpwxc_x_vs98.o nwpwxc_c_b95.o nwpwxc_c_ft97.o nwpwxc_c_lyp.o nwpwxc_c_m05.o nwpwxc_c_m06.o nwpwxc_c_m11.o nwpwxc_c_opt.o nwpwxc_c_p91.o nwpwxc_c_p91_vwn5.o nwpwxc_c_pw91lda.o nwpwxc_c_sogga.o nwpwxc_c_pbe.o nwpwxc_c_Mpbe.o nwpwxc_c_pkzb99.o nwpwxc_c_tpss03.o nwpwxc_c_vs98.o nwpwxc_c_lsda.o nwpwxc_c_vwn1.o nwpwxc_c_vwn1_rpa.o nwpwxc_c_vwn2.o nwpwxc_c_vwn3.o nwpwxc_c_vwn4.o nwpwxc_c_vwn5.o nwpwxc_c_op.o nwpwxc_cs00.o nwpwxc_vdw3b.o nwpwxc_vdw3c.o nwpwxcP_xc_b97.o nwpwxc_x_b97.o nwpwxc_c_b97.o nwpwxc_xc_kt1.o nwpwxc_c_spbe.o nwpwxc_x_ssbD_1.o nwpwxc_c_perdew81.o nwpwxc_c_perdew86.o nwpwxc_x_pw91.o nwpwxc_x_pw6.o nwpwxc_x_b86b.o nwpwxc_x_scan.o nwpwxc_c_scan.o nwpwxc_vdw3a.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/nwpwxc' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib/nwpwxc' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/nwpwlib' Making all in libraryps gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/libraryps' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/libraryps' Compiling nwpw_library.F... Compiling nwpw_libfile.F... Compiling nwpw_set_library.F... nwpw_set_library.F:76:49: 71 | if (.not. btdb_put(rtdb,rtdb_name,mt_int,1,0)) | 2 ...... 76 | if (.not. btdb_put(rtdb,rtdb_name,mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). nwpw_library.F:155:72: 155 | keyread=line(sqptr_l+1:sqptr_r-1) | ^ Warning: 'sqptr_r' may be used uninitialized [-Wmaybe-uninitialized] nwpw_library.F:116:38: 116 | integer l_lgth,i,sqptr_l,sqptr_r,k_lgth | ^ note: 'sqptr_r' was declared here gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/libraryps' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/libraryps' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a nwpw_library.o nwpw_libfile.o nwpw_set_library.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpwlib.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/libraryps' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/libraryps' Making all in pspw gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw' Compiling task_pspw.F... Making all in lib gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib' Making all in psi gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psi' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psi' Compiling dipole.F... Compiling dipole_efield.F... Compiling orthocheck.f... Compiling psi.F... Compiling psi_spin2.F... Compiling geodesic.F... Compiling geodesic2.F... Compiling Grassman.F... Compiling psi_dmatrix.F... Compiling psi_read.F... Compiling psi_write.F... Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) | 2 ...... 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Grassman.F:805:29: 142 | call ycopy(2*n*nfft3d,A,1,C,1) | 2 ...... 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling rho_write.F... psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) | 2 ...... 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_dmatrix.F:269:22: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) | 2 ...... 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rho_read.F... rho_write.F:90:26: 89 | call iwrite(6,version,1) | 2 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:93:25: 92 | call iread(5,version,1) | 2 93 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:96:25: 92 | call iread(5,version,1) | 2 ...... 96 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:117:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 117 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:123:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 123 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:290:22: 92 | call iread(5,version,1) | 2 ...... 290 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:293:22: 92 | call iread(5,version,1) | 2 ...... 293 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:301:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 301 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_psi_read.F... psi_read.F:307:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 307 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:472:22: 92 | call iread(5,version,1) | 2 ...... 472 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:475:22: 92 | call iread(5,version,1) | 2 ...... 475 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:483:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 483 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:489:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 489 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:655:22: 92 | call iread(5,version,1) | 2 ...... 655 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:658:22: 92 | call iread(5,version,1) | 2 ...... 658 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:667:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 667 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read.F:673:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_read.F:82:25: 81 | call iread(5,version,1) | 2 82 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rho_read.F:104:56: 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_psi_write.F... psi_write.F:105:26: 104 | call iwrite(6,version,1) | 2 105 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:108:26: 104 | call iwrite(6,version,1) | 2 ...... 108 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:264:26: 104 | call iwrite(6,version,1) | 2 ...... 264 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:267:26: 104 | call iwrite(6,version,1) | 2 ...... 267 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:425:26: 104 | call iwrite(6,version,1) | 2 ...... 425 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:428:26: 104 | call iwrite(6,version,1) | 2 ...... 428 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:583:26: 104 | call iwrite(6,version,1) | 2 ...... 583 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write.F:586:26: 104 | call iwrite(6,version,1) | 2 ...... 586 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_new.F... v_psi_read.F:89:22: 88 | call iread(5,version,1) | 2 89 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:92:22: 88 | call iread(5,version,1) | 2 ...... 92 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:100:56: 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 99 | msglen = 3 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:107:56: 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_write.F:101:26: 100 | call iwrite(6,version,1) | 2 101 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_write.F:104:26: 100 | call iwrite(6,version,1) | 2 ...... 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_psi_new.F... Compiling psi_history.F... Compiling psi_write_filename.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) | 2 ...... 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling psi_read_filename.F... Compiling polarizability.F... Compiling berry_phase_pol.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) | 2 92 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write_filename.F:95:26: 91 | call iwrite(6,version,1) | 2 ...... 95 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write_filename.F:243:26: 91 | call iwrite(6,version,1) | 2 ...... 243 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_write_filename.F:246:26: 91 | call iwrite(6,version,1) | 2 ...... 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rho_symmetrizer.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) | 2 76 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:79:22: 75 | call iread(5,version,1) | 2 ...... 79 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:87:56: 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 86 | msglen = 3 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:93:56: 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:235:25: 75 | call iread(5,version,1) | 2 ...... 235 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:238:25: 75 | call iread(5,version,1) | 2 ...... 238 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:259:56: 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_read_filename.F:265:56: 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi.F:5993:40: 5747 | > rho,dbl_mb(rho_ptr)) | 2 ...... 5993 | > dcpl_mb(psi2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:5994:40: 5747 | > rho,dbl_mb(rho_ptr)) | 2 ...... 5994 | > dcpl_mb(psi1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:1157:43: 1157 | call Pack_c_Copy(1,dcpl_mb(psig_ptr),dbl_mb(psig_r(1))) | 1 ...... 12313 | call Pack_c_Copy(1,dcpl_mb(psii_ptr),orbi) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:1189:72: 1189 | > dbl_mb(hpsig_r(1)),dbl_mb(hpsie_r(1))) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) psi.F:1208:72: 1208 | > dbl_mb(hpsie_r(1))) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) psi.F:1240:72: 1240 | > dbl_mb(hpsig_r(1)),dbl_mb(hpsie_r(1))) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) psi.F:1265:72: 1265 | > dbl_mb(hpsie_r(1))) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) psi.F:1344:72: 1344 | > maxerror) | 1 Warning: Type mismatch in argument 'vcc' at (1); passed REAL(8) to COMPLEX(8) psi.F:3118:72: 3118 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3152:33: 1158 | call Pack_c_unpack(1,dbl_mb(psig_r(1))) | 2 ...... 3152 | call Pack_c_unpack(0,vcc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:3153:33: 1159 | call D3dB_cr_fft3b(1,dbl_mb(psig_r(1))) | 2 ...... 3153 | call D3dB_cr_fft3b(1,vcc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:3188:72: 3188 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3193:72: 3193 | call psi_H1psi(ispin,neq1,npack1,n2ft3d,psilumo,psilumo_r,h1psie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3224:25: 3154 | call D3dB_r_Copy(1,vcc,vcgg) | 2 ...... 3224 | call D3dB_r_Copy(1,psilumo_r,psig_r) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:3227:72: 3227 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3373:45: 3213 | call D3dB_rr_daxpy(1,-0.5d0,vcc,vcge) | 2 ...... 3373 | call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vctmp,vc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:3483:31: 3483 | call Pack_c_SMul(1,scal1,vc,dEdpsie) | 1 ...... 5189 | > dcpl_mb(psi_ptr+(i-1)*npack1), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:2261:72: 2261 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:2322:72: 2322 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3598:72: 3598 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,h1psig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3599:72: 3599 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,h1psie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:2643:72: 2643 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,h1psig) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:2644:72: 2644 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,h1psie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:1960:72: 1960 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,dEdpsie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:1961:72: 1961 | call psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,h1psie) | 1 Warning: Type mismatch in argument 'h1psi' at (1); passed COMPLEX(8) to REAL(8) psi.F:3859:42: 3859 | > dbl_mb(v_field(1))) | 1 ...... 4474 | > 2*npack1,dcpl_mb(etmp(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:6769:42: 4633 | > dcpl_mb(psi1(1) +(i-1)*npack1), | 2 ...... 6769 | call Pack_cc_dot(0,dcpl_mb(dng1(1)),dbl_mb(vltmp(1)),elocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:10498:21: 4392 | call daxpy_omp(2*npack1,1.0d0,dcpl_mb(etmp(1)),1,Horb,1) | 2 ...... 10498 | > dbl_mb(rho0(1)),1,dbl_mb(rho2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:10498:39: 4392 | call daxpy_omp(2*npack1,1.0d0,dcpl_mb(etmp(1)),1,Horb,1) | 2 ...... 10498 | > dbl_mb(rho0(1)),1,dbl_mb(rho2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi.F:11551:50: 10646 | > mt_log,1,psi_nogrid)) | 2 ...... 11551 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). psi.F:12153:38: 3147 | call D3dB_r_SMul1(1,scal1,rhogg) | 2 ...... 12153 | call D3dB_r_SMul1(1,scal2,dcpl_mb(dnij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:12154:28: 3138 | call coulomb2_v(rhogg,vcgg) | 2 ...... 12154 | call coulomb2_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:12154:45: 3138 | call coulomb2_v(rhogg,vcgg) | 2 ...... 12154 | call coulomb2_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:12161:33: 3148 | call D3dB_rc_fft3f(1,rhogg) | 2 ...... 12161 | call D3dB_rc_fft3f(1,dcpl_mb(dnij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:12162:31: 3149 | call Pack_c_pack(0,rhogg) | 2 ...... 12162 | call Pack_c_pack(0,dcpl_mb(dnij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:12164:27: 3151 | call coulomb_v(rhogg,vcc) | 2 ...... 12164 | call coulomb_v(dcpl_mb(dnij(1)),dcpl_mb(vhij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:12168:36: 3210 | call coulomb_screened_v(rhoge,vcc) | 2 ...... 12168 | call coulomb_screened_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:12189:34: 3139 | call D3dB_rr_dot(1,rhogg,vcgg,ehartr) | 2 ...... 12189 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:12189:51: 3139 | call D3dB_rr_dot(1,rhogg,vcgg,ehartr) | 2 ...... 12189 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi.F:3093:10: 3093 | if (taskid.eq.MASTER) then | ^ Warning: 'taskid' is used uninitialized [-Wuninitialized] psi.F:3045:27: 3045 | integer MASTER,taskid | ^ note: 'taskid' was declared here psi.F:2626:10: 2626 | if (taskid.eq.MASTER) then | ^ Warning: 'taskid' is used uninitialized [-Wuninitialized] psi.F:2575:27: 2575 | integer MASTER,taskid | ^ note: 'taskid' was declared here psi.F:1945:10: 1945 | if (taskid.eq.MASTER) then | ^ Warning: 'taskid' is used uninitialized [-Wuninitialized] psi.F:1896:27: 1896 | integer MASTER,taskid | ^ note: 'taskid' was declared here psi.F:11049:72: 11049 | return | ^ Warning: '__result_psi_2epsi_gradients' is used uninitialized [-Wuninitialized] psi.F:10994:42: 10994 | logical function psi_2epsi_gradients(gn) | ^ note: '__result_psi_2epsi_gradients' was declared here gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psi' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psi' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a dipole.o dipole_efield.o orthocheck.o psi.o psi_spin2.o geodesic.o geodesic2.o Grassman.o psi_dmatrix.o psi_read.o psi_write.o rho_write.o rho_read.o v_psi_read.o v_psi_write.o psi_new.o v_psi_new.o psi_history.o psi_write_filename.o psi_read_filename.o polarizability.o berry_phase_pol.o rho_symmetrizer.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psi' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psi' Making all in electron gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/electron' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/electron' Compiling psi_H.F... Compiling psi_Hv4.F... Compiling electron.F... psi_H.F:113:42: 107 | > dbl_mb(Hpsi_r(1))) | 2 ...... 113 | > 2*nfft3d,dcpl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_Hv4.F:112:39: 104 | > dbl_mb(Hpsi_r(1))) | 2 ...... 112 | > dcpl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_Hv4.F:611:34: 608 | call ycopy(n2ft3d,0.0d0,0,dbl_mb(Horb_r(1)),1) | 2 ...... 611 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_Hv4.F:1020:31: 491 | call D3dB_rr_Mul(1,vall(1+(ms-1)*n2ft3d), | 2 ...... 1020 | call D3dB_rr_Mul(1,dcpl_mb(vall(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_H.F:107:72: 107 | > dbl_mb(Hpsi_r(1))) | ^ Warning: 'hpsi_r' may be used uninitialized [-Wmaybe-uninitialized] psi_H.F:62:39: 62 | integer vall(2),vpsi(2),Hpsi_r(2) | ^ note: 'hpsi_r' declared here psi_Hv4.F:104:72: 104 | > dbl_mb(Hpsi_r(1))) | ^ Warning: 'hpsi_r' may be used uninitialized [-Wmaybe-uninitialized] psi_Hv4.F:66:39: 66 | integer vall(2),vpsi(2),Hpsi_r(2) | ^ note: 'hpsi_r' declared here psi_H.F:581:72: 581 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) | ^ Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] psi_H.F:553:31: 553 | integer vpsi(2),Horb_r(2) | ^ note: 'horb_r' declared here psi_H.F:753:72: 753 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) | ^ Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] psi_H.F:724:31: 724 | integer vpsi(2),Horb_r(2) | ^ note: 'horb_r' declared here psi_Hv4.F:953:72: 953 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1) | ^ Warning: 'vpsi' may be used uninitialized [-Wmaybe-uninitialized] psi_Hv4.F:930:29: 930 | integer vall(2),vpsi(2),Hpsi_r(2) | ^ note: 'vpsi' declared here electron.F:2377:25: 2145 | call Pack_c_Copy(1,psi_k(1+(n-1)*npack1), | 2 ...... 2377 | call Pack_c_Copy(0,dbl_mb(tmp1(1)),dng) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). electron.F:2377:41: 2146 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 2 ...... 2377 | call Pack_c_Copy(0,dbl_mb(tmp1(1)),dng) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). electron.F:477:22: 477 | > dbl_mb(xce(1)), | 1 ...... 977 | > dcpl_mb(vc(1)), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). electron.F:2477:29: 2452 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) | 2 ...... 2477 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). electron.F:2638:28: 1369 | > dcpl_mb(Hpsi_k(1)), | 2 ...... 2638 | > 4*nfft3d,dbl_mb(vall(1)),vall_out) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). electron.F:2638:44: 1370 | > Hpsi_k_new) | 2 ...... 2638 | > 4*nfft3d,dbl_mb(vall(1)),vall_out) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). electron.F:2777:51: 2202 | call Parallel_shared_vector_zero(.true.,2*n2ft3d,dn) | 2 ...... 2777 | > 2*npack0,dcpl_mb(vc(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/electron' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/electron' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a psi_H.o psi_Hv4.o electron.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/electron' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/electron' Making all in ke gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ke' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ke' Compiling ke.F... ke.F:476:72: 476 | if (.not. value) call errquit('out of stack memory',0) | 1 Warning: Missing actual argument for argument '_formal_10' at (1) ke.F:557:72: 557 | if (.not. value) call errquit('error popping stack memory',0) | 1 Warning: Missing actual argument for argument '_formal_10' at (1) gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ke' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ke' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a ke.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ke' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ke' Making all in coulomb gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/coulomb' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/coulomb' Compiling coulomb.F... Compiling coulomb2.F... Compiling coulomb_screened.F... Compiling coulomb_screened_small.F... Compiling coulomb_filter.F... coulomb2.F:399:27: 285 | call D3dB_rc_fft3f(2,dbl_mb(glr(1))) | 2 ...... 399 | call D3dB_rc_fft3f(2,dcpl_mb(tmpx(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). coulomb_screened_small.F:83:32: 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) | 2 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). coulomb_screened_small.F:521:25: 471 | call Pack_ct_Sqr(2,dng,dbl_mb(tmp1(1))) | 2 ...... 521 | call Pack_ct_Sqr(2,dng,real_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). coulomb_screened_small.F:521:29: 471 | call Pack_ct_Sqr(2,dng,dbl_mb(tmp1(1))) | 2 ...... 521 | call Pack_ct_Sqr(2,dng,real_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). coulomb_screened_small.F:522:25: 472 | call Pack_tt_dot(2,dbl_mb(tmp1(1)),dbl_mb(vc_indx),ec) | 2 ...... 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). coulomb_screened_small.F:522:42: 472 | call Pack_tt_dot(2,dbl_mb(tmp1(1)),dbl_mb(vc_indx),ec) | 2 ...... 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). coulomb_screened_small.F:522:60: 472 | call Pack_tt_dot(2,dbl_mb(tmp1(1)),dbl_mb(vc_indx),ec) | 2 ...... 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). coulomb_screened.F:83:32: 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) | 2 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). coulomb_screened.F:801:72: 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) | 1 Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) coulomb_screened.F:1051:24: 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) | 2 ...... 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). coulomb_screened.F:1080:32: 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) | 2 ...... 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/coulomb' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/coulomb' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/coulomb' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/coulomb' Making all in exchange-correlation gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation' Making all in vdw-DF gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... gmake[6]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_exc.F... Compiling v_dirac.F... Compiling v_mexc.F... Compiling v_bwexc.F... Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... Compiling pbe96.f... Compiling pbesol.f... Compiling revpbe.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) | 2 ...... 163 | > dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). nwpw_meta_gga.F:290:36: 190 | call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) | 2 ...... 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling blyp.f... Compiling b3lyp.F... Compiling bnl2007_x.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) | ^ Warning: 'fn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc.F:36:26: 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) | ^ note: 'fn' declared here v_bwexc.F:82:72: 82 | rhog(1) = fn(1) | ^ Warning: 'fn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc.F:36:26: 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) | ^ note: 'fn' declared here v_bwexc.F:82:72: 82 | rhog(1) = fn(1) | ^ Warning: 'fn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc.F:36:26: 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) | ^ note: 'fn' declared here v_bwexc.F:82:72: 82 | rhog(1) = fn(1) | ^ Warning: 'fn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc.F:36:26: 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) | ^ note: 'fn' declared here v_bwexc.F:82:72: 82 | rhog(1) = fn(1) | ^ Warning: 'fn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc.F:36:26: 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) | ^ note: 'fn' declared here v_bwexc.F:85:72: 85 | tmp(1) = fdn(1) | ^ Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc.F:36:33: 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2) | ^ note: 'fdn' declared here v_bwexc.F:324:72: 324 | rhoup(1) = grad(1) | ^ Warning: 'grad' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc.F:41:30: 41 | integer grad(2) | ^ note: 'grad' declared here v_bwexc.F:328:72: 328 | fn(1) = xfn(1) | ^ Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc.F:42:28: 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfn' declared here v_bwexc.F:332:72: 332 | fdn(1) = xfdn(1) | ^ Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc.F:42:36: 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here v_bwexc.F:319:72: 319 | agr(1) = xagr(1) | ^ Warning: 'xagr' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc.F:42:21: 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xagr' declared here Compiling scan.f... Compiling r2scan.f... Compiling pw91c.f... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) | ^ Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc_euv.F:36:33: 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) | ^ note: 'fdn' declared here v_bwexc_euv.F:394:72: 394 | fn(1) = xfn(1) | ^ Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc_euv.F:42:28: 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfn' declared here v_bwexc_euv.F:398:72: 398 | fdn(1) = xfdn(1) | ^ Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc_euv.F:42:36: 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here v_bwexc_euv.F:385:72: 385 | agr(1) = xagr(1) | ^ Warning: 'xagr' may be used uninitialized [-Wmaybe-uninitialized] v_bwexc_euv.F:42:21: 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xagr' declared here Compiling pbe96x.f... v_mexc.F:387:72: 387 | fdn(1) = xfdn(1) | ^ Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] v_mexc.F:41:36: 41 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here v_mexc.F:373:72: 373 | agr(1) = xagr(1) | ^ Warning: 'xagr' may be used uninitialized [-Wmaybe-uninitialized] v_mexc.F:41:21: 41 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xagr' declared here Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation' vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) | 1 ...... 683 | call D1dB_Vector_SumAll(n2ft3d,tmpexc) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). vdw-DF.F:358:72: 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'theta' at (1); passed REAL(8) to COMPLEX(8) vdw-DF.F:358:72: 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) gmake[6]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' gmake[6]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[6]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a v_bwexc_all.o v_exc.o v_dirac.o v_mexc.o v_bwexc.o v_bwexc_euv.o nwpw_meta_gga.o pbe96.o pbesol.o revpbe.o blyp.o b3lyp.o bnl2007_x.o hsepbe.o beef_gga.o pw92c.o vs98.o tpss03.o scan.o r2scan.o pw91c.o pbe96x.o pbe96c.o m06.o m06-l.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/exchange-correlation' Making all in sic gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/sic' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/sic' Compiling pspw_sic.F... pspw_sic.F:92:37: 34 | if (.not.btdb_get(rtdb,'pspw:SIC_all',mt_log,1,sicall)) | 2 ...... 92 | > mt_dbl,1,rcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/sic' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/sic' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a pspw_sic.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/sic' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/sic' Making all in hfx gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/hfx' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/hfx' Compiling pspw_hfx.F... Compiling pspw_shfx.F... Compiling pspw_hfx_localized.F... pspw_shfx.F:946:72: 946 | > real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:948:72: 948 | > real_mb(vij(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:950:72: 950 | > real_mb(tmp1(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:952:72: 952 | > real_mb(tmp2(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:993:35: 993 | call D3dBs_r_SMul1(1,hfx_parameter,real_mb(vij(1))) | 1 ...... 1530 | call D3dBs_r_SMul1(1,scal2,real_mb(dn(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/REAL(4)). pspw_shfx.F:795:72: 795 | > 2*n2ft3d,real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:797:72: 797 | > n2ft3d,real_mb(tmp1(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:403:72: 403 | > n2ft3d,real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:405:72: 405 | > n2ft3d,real_mb(vij(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:407:72: 407 | > n2ft3d,real_mb(tmp1(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:409:72: 409 | > n2ft3d,real_mb(tmp2(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:1106:72: 1106 | > n2ft3d,real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:1108:72: 1108 | > n2ft3d,real_mb(vij(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:1110:72: 1110 | > n2ft3d,real_mb(tmp1(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:39:72: 39 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:121:72: 121 | > real_mb(psi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:182:72: 182 | > real_mb(psi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:258:72: 258 | > real_mb(dn(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:260:72: 260 | > real_mb(vij(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:262:72: 262 | > real_mb(tmp1(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:1367:72: 1367 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_114' at (1) pspw_shfx.F:1373:23: 103 | > Hpsi_r(1+(ms-1)*neq(1)*n2ft3d),1) | 2 ...... 1373 | > Horb_r,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/REAL(4)). pspw_shfx.F:1376:72: 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed REAL(8) to REAL(4) pspw_shfx.F:1376:72: 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) | 1 Warning: Type mismatch in argument 'orb_r' at (1); passed REAL(8) to REAL(4) pspw_shfx.F:1376:72: 1376 | call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r) | 1 Warning: Type mismatch in argument 'horb_r' at (1); passed REAL(8) to REAL(4) pspw_shfx.F:1418:72: 1418 | > real_mb(psi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_shfx.F:1420:72: 1420 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) pspw_hfx_localized.F:306:23: 296 | > psi_r,1, | 2 ...... 306 | > psi1,1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_hfx_localized.F:481:36: 296 | > psi_r,1, | 2 ...... 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_hfx_localized.F:727:53: 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) | 2 ...... 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_hfx_localized.F:732:36: 300 | > dcpl_mb(A(1)),1.0d0, | 2 ...... 732 | > dbl_mb(tmat2(1)), 1.0d0, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_hfx.F:99:37: 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) | 2 ...... 99 | > mt_dbl,1,rcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/hfx' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/hfx' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a pspw_hfx.o pspw_shfx.o pspw_hfx_localized.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/hfx' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/hfx' Making all in ion gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ion' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ion' Compiling ion_ion.F... gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ion' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ion' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a ion_ion.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ion' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/ion' Making all in psp gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psp' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psp' Compiling MOTION.F... Compiling psp.F... Compiling psp_olddebug.F... Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... Compiling psp_stress.F... Compiling semicore.F... Compiling semicore_force.F... Compiling psp_U.F... Compiling psp_ld.F... psp_stress.F:558:22: 557 | call iread(5,version,1) | 2 558 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_stress.F:567:56: 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 566 | msglen = 3 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_stress.F:705:72: 705 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) semicore.F:549:32: 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) | 2 ...... 549 | call ycopy(n2ft3d,0.0d0,0,Aus,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). semicore.F:573:32: 573 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 ...... 773 | call Pack_c_unpack(0,dbl_mb(tmp1(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). semicore.F:575:32: 575 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 ...... 759 | call D3dB_cr_fft3b(1,dbl_mb(tmp1(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). semicore.F:255:31: 255 | call D3dB_rr_Sqr1(1,dcpl_mb(tmp(1))) | 1 ...... 781 | call D3dB_rr_Sqr1(1,dbl_mb(tmp1(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). semicore.F:348:30: 348 | call D3dB_r_dsum(1,dcpl_mb(tmp(1)),sum) | 1 ...... 762 | call D3dB_r_dsum(1,dbl_mb(tmp1(1)),ss) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). semicore.F:841:24: 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) | 2 ...... 841 | call D3dB_r_SMul1(scal2,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). semicore.F:841:30: 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) | 2 ...... 841 | call D3dB_r_SMul1(scal2,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). semicore.F:854:25: 772 | call Pack_c_pack(0,dbl_mb(tmp1(1))) | 2 ...... 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psp_olddebug.F:227:72: 227 | > dbl_mb(sum(1)+3*(n-1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] psp_olddebug.F:35:18: 35 | integer G(3),npack1,nion,nu | ^ note: 'g[0]' was declared here psp_olddebug.F:229:72: 229 | > dbl_mb(sum(1)+1+3*(n-1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] psp_olddebug.F:35:18: 35 | integer G(3),npack1,nion,nu | ^ note: 'g[1]' was declared here psp_olddebug.F:231:72: 231 | > dbl_mb(sum(1)+2+3*(n-1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] psp_olddebug.F:35:18: 35 | integer G(3),npack1,nion,nu | ^ note: 'g[2]' was declared here psp_U.F:825:72: 825 | density_total = density(1)+density(ispin) | ^ Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] psp_U.F:817:38: 817 | real*8 density_total,density(2),edftu1,pdftu1 | ^ note: 'density' declared here psp_U.F:825:72: 825 | density_total = density(1)+density(ispin) | ^ Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] psp_U.F:817:38: 817 | real*8 density_total,density(2),edftu1,pdftu1 | ^ note: 'density' declared here paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) | 1 Warning: More actual than formal arguments in procedure call at (1) paw.F:591:56: 374 | call Parallel_shared_vector_zero(.true.,3*nion,dbl_mb(ftmp(1))) | 2 ...... 591 | call Parallel_shared_vector_zero(.false.,2*npack0,vl_paw) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw.F:287:56: 287 | if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_paw) | 1 ...... 642 | call D1dB_Vector_SumAll(2*npack0,vl_paw) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:1156:36: 856 | call ycopy(3*nion,0.0d0,0,dbl_mb(ftmp(1)),1) | 2 ...... 1156 | call ycopy((4*npack0),0.0d0,0,vlpaw_out,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw.F:2928:50: 2863 | call nwpw_compcharge_gen_dn_cmp(ispin,dcpl_mb(dng_cmp(1))) | 2 ...... 2928 | call nwpw_compcharge_gen_dn_cmp(ispin,dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2931:25: 2865 | call v_local(dcpl_mb(vl1(1)), | 2 ...... 2931 | call v_local(dbl_mb(vl1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2934:31: 2868 | call Pack_cc_dot(0,dcpl_mb(dng_cmp(1)), | 2 ...... 2934 | call Pack_cc_dot(0,dbl_mb(rho_cmp(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2935:31: 2869 | > dcpl_mb(vl1(1)),eh) | 2 ...... 2935 | > dbl_mb(vl1(1)),eh) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2961:35: 753 | call Pack_c_SMul1(0,lmbda,dcpl_mb(vtmp(1))) | 2 ...... 2961 | call Pack_c_SMul1(0,dv,dbl_mb(vl_notpaw(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2970:72: 2970 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) paw.F:2970:72: 2970 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) paw.F:2972:30: 2881 | call Pack_cc_Sum2(0,dcpl_mb(dng_cmp(1)), | 2 ...... 2972 | > dbl_mb(rho_cmp(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2973:30: 2882 | > dcpl_mb(vl_notpaw(1))) | 2 ...... 2973 | > dbl_mb(vl_notpaw(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2979:45: 2884 | > dcpl_mb(dng_cmp(1)), | 2 ...... 2979 | > dbl_mb(rho_cmp(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:2980:45: 2885 | > dcpl_mb(dng_cmp_smooth(1))) | 2 ...... 2980 | > dbl_mb(rho_cmp_smooth(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:3149:53: 3068 | > dcpl_mb(vl1(1)), | 2 ...... 3149 | > dbl_mb(vl1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:3174:72: 3174 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) paw.F:3174:72: 3174 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) paw.F:3184:50: 3085 | > dcpl_mb(vl_notpaw(1)), | 2 ...... 3184 | > dbl_mb(vl_notpaw(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:3185:50: 3086 | > dcpl_mb(vl1(1)), | 2 ...... 3185 | > dbl_mb(vl1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:3193:72: 3193 | > fion) | 1 Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) paw.F:3193:72: 3193 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) paw.F:4476:72: 4476 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) paw.F:4476:72: 4476 | > dbl_mb(rho_cmp(1))) | 1 Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) paw.F:4486:50: 4389 | > dcpl_mb(vl_notpaw(1)), | 2 ...... 4486 | > dbl_mb(vl_notpaw(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:4487:50: 4390 | > dcpl_mb(vl1(1)), | 2 ...... 4487 | > dbl_mb(vl1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw.F:4495:72: 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) paw.F:4495:72: 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) psp_U.F:394:72: 394 | > dbl_mb(asum(1)+3*(n-1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] psp_U.F:200:18: 200 | integer G(3),npack1,nion,nu | ^ note: 'g[0]' was declared here psp_U.F:396:72: 396 | > dbl_mb(asum(1)+1+3*(n-1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] psp_U.F:200:18: 200 | integer G(3),npack1,nion,nu | ^ note: 'g[1]' was declared here psp_U.F:398:72: 398 | > dbl_mb(asum(1)+2+3*(n-1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] psp_U.F:200:18: 200 | integer G(3),npack1,nion,nu | ^ note: 'g[2]' was declared here psp.F:4336:22: 4334 | call iread(5,psp_type,1) | 2 4335 | call iread(5,version,1) 4336 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4339:22: 4337 | call dread(5,unita,9) | 2 4338 | call cread(5,atom,2) 4339 | call dread(5,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4340:22: 4337 | call dread(5,unita,9) | 2 ...... 4340 | call dread(5,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4350:22: 4334 | call iread(5,psp_type,1) | 2 ...... 4350 | call iread(5,n_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4351:22: 4334 | call iread(5,psp_type,1) | 2 ...... 4351 | call iread(5,l_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4352:22: 4334 | call iread(5,psp_type,1) | 2 ...... 4352 | call iread(5,m_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4353:22: 4334 | call iread(5,psp_type,1) | 2 ...... 4353 | call iread(5,b_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4362:56: 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4362 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4369:56: 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4369 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,iatom) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4374:55: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4374 | call Parallela_Brdcst_values(com_p,MASTER,msglen,amass) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4376:55: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4376 | call Parallela_Brdcst_values(com_p,MASTER,msglen,zv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4395:56: 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4395 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4396:56: 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4396 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,l_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4397:56: 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4397 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,m_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4398:56: 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4398 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,b_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4420:40: 4337 | call dread(5,unita,9) | 2 ...... 4420 | if (version.eq.4) call dread(5,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4421:22: 4337 | call dread(5,unita,9) | 2 ...... 4421 | call dread(5,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4424:55: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4424 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rlocal) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4426:55: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4426 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rcore) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4470:45: 4337 | call dread(5,unita,9) | 2 ...... 4470 | if (taskid_p.eq.MASTER) call dread(5,core_kin_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4471:45: 4337 | call dread(5,unita,9) | 2 ...... 4471 | if (taskid_p.eq.MASTER) call dread(5,core_ion_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4474:37: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4474 | > core_kin_energy) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4476:37: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4476 | > core_ion_energy) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4481:24: 4337 | call dread(5,unita,9) | 2 ...... 4481 | call dread(5,log_amesh,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4482:24: 4337 | call dread(5,unita,9) | 2 ...... 4482 | call dread(5,r1,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4483:24: 4337 | call dread(5,unita,9) | 2 ...... 4483 | call dread(5,rmax,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4484:24: 4337 | call dread(5,unita,9) | 2 ...... 4484 | call dread(5,sigma,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4485:24: 4337 | call dread(5,unita,9) | 2 ...... 4485 | call dread(5,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4490:57: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4490 | call Parallela_Brdcst_values(com_p,MASTER,msglen,log_amesh) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4491:57: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4491 | call Parallela_Brdcst_values(com_p,MASTER,msglen,r1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4492:57: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4492 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rmax) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4493:57: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4493 | call Parallela_Brdcst_values(com_p,MASTER,msglen,sigma) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4494:57: 4364 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 4494 | call Parallela_Brdcst_values(com_p,MASTER,msglen,zion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp.F:4512:45: 4334 | call iread(5,psp_type,1) | 2 ...... 4512 | if (taskid_p.eq.MASTER) call iread(5,nae,n1dbasis) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4513:60: 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4513 | call Parallela_Brdcst_ivalues(com_p,MASTER,n1dbasis,nae) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4515:45: 4334 | call iread(5,psp_type,1) | 2 ...... 4515 | if (taskid_p.eq.MASTER) call iread(5,nps,n1dbasis) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4516:60: 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4516 | call Parallela_Brdcst_ivalues(com_p,MASTER,n1dbasis,nps) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4518:45: 4334 | call iread(5,psp_type,1) | 2 ...... 4518 | if (taskid_p.eq.MASTER) call iread(5,lps,n1dbasis) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:4519:60: 4359 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 4519 | call Parallela_Brdcst_ivalues(com_p,MASTER,n1dbasis,lps) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp.F:1967:55: 1967 | call Parallel_shared_vector_zero(.true.,2*npack0,vl_out) | 1 ...... 3632 | call Parallel_shared_vector_zero(.true.,nn*nprj,sw2) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psp.F:2046:42: 1886 | if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_out) | 2 ...... 2046 | call D1dB_Vector_SumAll(2*npack0,vl_out) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psp.F:2940:36: 217 | call ycopy(npsp*npack0, 0.0d0,0,dbl_mb(vl(1)), 1) | 2 ...... 2940 | call ycopy((2*npack0),0.0d0,0,dcpl_mb(vtmp(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psp.F:4808:72: 4808 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) paw.F:1195:72: 1195 | call Pack_tt_idot(0,dbl_mb(G(1)),dbl_mb(xtmp(1)),fion(1,ii)) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] paw.F:1120:41: 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[0]' was declared here paw.F:1196:72: 1196 | call Pack_tt_idot(0,dbl_mb(G(2)),dbl_mb(xtmp(1)),fion(2,ii)) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] paw.F:1120:41: 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[1]' was declared here paw.F:1197:72: 1197 | call Pack_tt_idot(0,dbl_mb(G(3)),dbl_mb(xtmp(1)),fion(3,ii)) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] paw.F:1120:41: 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here paw.F:3461:72: 3461 | rholm_ae(ig,ms,lm) = taunt*rholm_ae(ig,ms,1) | ^ Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] paw.F:3420:23: 3420 | real*8 wij,taunt | ^ note: 'taunt' was declared here psp.F:2032:72: 2032 | > dbl_mb(xtmp(1)),fion(1,ii)) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] psp.F:1920:41: 1920 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[0]' was declared here psp.F:2034:72: 2034 | > dbl_mb(xtmp(1)),fion(2,ii)) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] psp.F:1920:41: 1920 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[1]' was declared here psp.F:2036:72: 2036 | > dbl_mb(xtmp(1)),fion(3,ii)) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] psp.F:1920:41: 1920 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here psp.F:3534:72: 3534 | > dbl_mb(sum(1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] psp.F:3222:18: 3222 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm | ^ note: 'g[0]' was declared here psp.F:3534:72: 3534 | > dbl_mb(sum(1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] psp.F:3222:18: 3222 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm | ^ note: 'g[1]' was declared here psp.F:3534:72: 3534 | > dbl_mb(sum(1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] psp.F:3222:18: 3222 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm | ^ note: 'g[2]' was declared here gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psp' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psp' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a MOTION.o psp.o psp_olddebug.o psp_cmp_dE_Qlm.o paw.o psp_stress.o semicore.o semicore_force.o psp_U.o psp_ld.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psp' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/psp' Making all in Grsm_list gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/Grsm_list' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/Grsm_list' Compiling pspw_Grsm_list.F... Compiling pspw_lmbfgs.F... Compiling pspw_lmbfgs2.F... Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) | 2 ...... 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:93:40: 30 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:111:25: 99 | > dbl_mb(ss(1)), | 2 ...... 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:116:39: 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:116:55: 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) | 2 ...... 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:85:40: 26 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:97:25: 91 | > dbl_mb(ss(1)), | 2 ...... 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:102:35: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:102:51: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pspw_rmmdiis.F... pspw_lmbfgs3.F:80:40: 26 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs3.F:93:25: 86 | > dbl_mb(ss(1)), | 2 ...... 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_diis.F:78:26: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) | 2 ...... 78 | call ycopy(max_list,d,1,c,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_diis.F:79:35: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) | 2 ...... 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) pspw_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) | 2 ...... 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_rmmdiis.F:149:25: 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) | 2 ...... 149 | call Pack_cc_dot(1,psi_out,psi_out,w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_rmmdiis.F:149:33: 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) | 2 ...... 149 | call Pack_cc_dot(1,psi_out,psi_out,w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/Grsm_list' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/Grsm_list' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a pspw_Grsm_list.o pspw_lmbfgs.o pspw_lmbfgs2.o pspw_lmbfgs3.o pspw_diis.o pspw_rmmdiis.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/Grsm_list' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/Grsm_list' Making all in aorbs gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/aorbs' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/aorbs' Compiling aorbs.F... aorbs.F:553:22: 552 | call iread(5,version,1) | 2 553 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) aorbs.F:558:22: 554 | call dread(5,unita,9) | 2 ...... 558 | call dread(5,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) aorbs.F:559:22: 554 | call dread(5,unita,9) | 2 ...... 559 | call dread(5,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) aorbs.F:567:56: 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 566 | msglen = 3 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) aorbs.F:574:56: 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 574 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,iatom) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) aorbs.F:581:55: 569 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 581 | call Parallela_Brdcst_values(com_p,MASTER,msglen,rcut) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) aorbs.F:582:55: 569 | call Parallela_Brdcst_values(com_p,MASTER,msglen,unita) | 2 ...... 582 | call Parallela_Brdcst_values(com_p,MASTER,msglen,lmbda) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) aorbs.F:687:72: 687 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/aorbs' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/aorbs' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a aorbs.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/aorbs' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/aorbs' Making all in truncating_function gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/truncating_function' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/truncating_function' Compiling truncating_function.F... gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/truncating_function' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/truncating_function' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a truncating_function.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/truncating_function' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib/truncating_function' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lib' Making all in kbpp gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/kbpp' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/kbpp' Compiling psp_formatter_input.F... Compiling psp_formatter.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) | 2 ...... 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling psp_stress_formatter.F... Compiling pawppv1.F... Compiling hghppv1.F... Compiling HGH_local.F... psp_formatter.F:78:33: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... 78 | > mt_dbl,1,rlocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). psp_formatter.F:98:58: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_stress_formatter.F:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... 79 | > mt_dbl,1,rlocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). psp_stress_formatter.F:108:58: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) | 2 ...... 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling HGH_nonlocal.F... pawppv1.F:120:48: 112 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 120 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:430:23: 428 | call iwrite(2,psp_type,1) | 2 429 | call iwrite(2,version,1) 430 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:434:23: 431 | call dwrite(2,unita,9) | 2 ...... 434 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:435:23: 431 | call dwrite(2,unita,9) | 2 ...... 435 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:452:41: 431 | call dwrite(2,unita,9) | 2 ...... 452 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:454:23: 431 | call dwrite(2,unita,9) | 2 ...... 454 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:465:23: 431 | call dwrite(2,unita,9) | 2 ...... 465 | call dwrite(2,core_kin_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:466:23: 431 | call dwrite(2,unita,9) | 2 ...... 466 | call dwrite(2,core_ion_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:471:23: 431 | call dwrite(2,unita,9) | 2 ...... 471 | call dwrite(2,log_amesh,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:472:23: 431 | call dwrite(2,unita,9) | 2 ...... 472 | call dwrite(2,r1,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:473:23: 431 | call dwrite(2,unita,9) | 2 ...... 473 | call dwrite(2,rmax,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:474:23: 431 | call dwrite(2,unita,9) | 2 ...... 474 | call dwrite(2,sigma,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pawppv1.F:475:23: 431 | call dwrite(2,unita,9) | 2 ...... 475 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) | 2 ...... 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hghppv1.F:359:23: 357 | call iwrite(2,psp_type,1) | 2 358 | call iwrite(2,version,1) 359 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghppv1.F:362:23: 360 | call dwrite(2,unita,9) | 2 361 | call cwrite(2,atom,2) 362 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghppv1.F:363:23: 360 | call dwrite(2,unita,9) | 2 ...... 363 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghppv1.F:380:41: 360 | call dwrite(2,unita,9) | 2 ...... 380 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghppv1.F:382:23: 360 | call dwrite(2,unita,9) | 2 ...... 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling Tesseral.F... Compiling kbppv3.F... Compiling kbppv3-stress.F... Compiling setup_kbpp.f... Compiling kbpp_ray.F... kbppv3.F:110:48: 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:371:23: 369 | call iwrite(2,psp_type,1) | 2 370 | call iwrite(2,version,1) 371 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:374:23: 372 | call dwrite(2,unita,9) | 2 373 | call cwrite(2,atom,2) 374 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3.F:375:23: 372 | call dwrite(2,unita,9) | 2 ...... 375 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3.F:392:41: 372 | call dwrite(2,unita,9) | 2 ...... 392 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3.F:393:23: 372 | call dwrite(2,unita,9) | 2 ...... 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbppv3.f... kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). kbppv3-stress.F:104:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 ...... 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3-stress.F:322:23: 321 | call iwrite(2,version,1) | 2 322 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbppv3_new.f... Compiling integrate_kbppv3_ray.f... Compiling integrate_stress.F... Compiling integrate_stress_new.F... Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... Compiling integrate_kbpp_orb.F... Compiling integrate_pawppv1.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 103 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_orb.F:275:23: 274 | call iwrite(2,version,1) | 2 275 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_orb.F:280:23: 276 | call dwrite(2,unita,9) | 2 ...... 280 | call dwrite(2,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_orb.F:281:23: 276 | call dwrite(2,unita,9) | 2 ...... 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_paw_ray.F... Compiling kbppv3d.F... Compiling kbppv3d_stress.F... Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) | 2 430 | call iwrite(2,version,1) 431 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3d.F:434:23: 432 | call dwrite(2,unita,9) | 2 433 | call cwrite(2,atom,2) 434 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:435:23: 432 | call dwrite(2,unita,9) | 2 ...... 435 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:452:41: 432 | call dwrite(2,unita,9) | 2 ...... 452 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3d.F:453:23: 432 | call dwrite(2,unita,9) | 2 ...... 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbppv3d_new.f... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). kbppv3d_stress.F:106:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 ...... 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3d_stress.F:321:23: 320 | call iwrite(2,version,1) | 2 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... Compiling kbppv3e_stress.F... Compiling integrate_kbppv3e.f... Compiling integrate_kbppv3e_new.f... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 124 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e.F:125:49: 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) | 2 ...... 125 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e.F:405:23: 403 | call iwrite(2,psp_type,1) | 2 404 | call iwrite(2,version,1) 405 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e.F:408:23: 406 | call dwrite(2,unita,9) | 2 407 | call cwrite(2,atom,2) 408 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3e.F:409:23: 406 | call dwrite(2,unita,9) | 2 ...... 409 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3e.F:425:41: 406 | call dwrite(2,unita,9) | 2 ...... 425 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3e.F:426:23: 406 | call dwrite(2,unita,9) | 2 ...... 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbppv3e_ray.f... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 112 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e_stress.F:113:49: 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) | 2 ...... 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e_stress.F:342:23: 341 | call iwrite(2,version,1) | 2 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... kbppv3d.F:297:72: 297 | > ierr) | ^ Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] kbppv3d.F:39:56: 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'sc_r_indx' declared here kbppv3d.F:184:72: 184 | call Parallel_Brdcst_values(MASTER,msglen,dbl_mb(wp_indx)) | ^ Warning: 'wp_indx' may be used uninitialized [-Wmaybe-uninitialized] kbppv3d.F:39:38: 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'wp_indx' declared here kbppv3d.F:297:72: 297 | > ierr) | ^ Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] kbppv3d.F:39:56: 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'sc_r_indx' declared here kbppv3d.F:184:72: 184 | call Parallel_Brdcst_values(MASTER,msglen,dbl_mb(wp_indx)) | ^ Warning: 'wp_indx' may be used uninitialized [-Wmaybe-uninitialized] kbppv3d.F:39:38: 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'wp_indx' declared here kbppv3d.F:297:72: 297 | > ierr) | ^ Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] kbppv3d.F:39:56: 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'sc_r_indx' declared here kbppv3d.F:297:72: 297 | > ierr) | ^ Warning: 'sc_r_indx' may be used uninitialized [-Wmaybe-uninitialized] kbppv3d.F:39:56: 39 | integer rho_indx,vp_indx,wp_indx,up_indx,sc_r_indx,sc_k_indx | ^ note: 'sc_r_indx' declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/kbpp' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/kbpp' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a psp_formatter_input.o psp_formatter.o psp_stress_formatter.o pawppv1.o hghppv1.o HGH_local.o HGH_nonlocal.o Tesseral.o kbppv3.o kbppv3-stress.o setup_kbpp.o kbpp_ray.o integrate_kbppv3.o integrate_kbppv3_new.o integrate_kbppv3_ray.o integrate_stress.o integrate_stress_new.o integrate_stress_ray.o aorbs_formatter.o kbpp_orb.o integrate_kbpp_orb.o integrate_pawppv1.o integrate_paw_ray.o kbppv3d.o kbppv3d_stress.o integrate_kbppv3d.o integrate_d_stress.o integrate_kbppv3d_new.o integrate_d_stress_new.o kbppv3e.o kbppv3e_stress.o integrate_kbppv3e.o integrate_kbppv3e_new.o integrate_kbppv3e_ray.o integrate_e_stress.o integrate_e_stress_new.o integrate_e_stress_ray.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/kbpp' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/kbpp' Making all in makepsi gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/makepsi' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/makepsi' Compiling wvfnc_init_input.F... Compiling wvfnc_init.F... Compiling wvfnc_new.F... wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) | 2 ...... 244 | > mt_int,(4*nup+1),up_filling)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) wvfnc_init_input.F:249:45: 234 | > mt_int,1,nup)) | 2 ...... 249 | > mt_int,(4*ndown+1),down_filling)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) wvfnc_init_input.F:254:35: 234 | > mt_int,1,nup)) | 2 ...... 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling wvfnc_expander_input.F... wvfnc_init.F:56:57: 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) | 2 ...... 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_init.F:115:20: 114 | call iwrite(6,version,1) | 2 115 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_init.F:118:20: 114 | call iwrite(6,version,1) | 2 ...... 118 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_init.F:141:22: 116 | call dwrite(6,unita,9) | 2 ...... 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling wvfnc_expander.F... Compiling wvfnc_reformat.F... wvfnc_new.F:169:20: 168 | call iwrite(6,version,1) | 2 169 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_new.F:172:20: 168 | call iwrite(6,version,1) | 2 ...... 172 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_new.F:199:26: 170 | call dwrite(6,unita,9) | 2 ...... 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_new.F:297:30: 170 | call dwrite(6,unita,9) | 2 ...... 297 | call dwrite(6,fz,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_new.F:299:30: 170 | call dwrite(6,unita,9) | 2 ...... 299 | call dwrite(6,fy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_new.F:301:30: 170 | call dwrite(6,unita,9) | 2 ...... 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling wvfnc_ionize.F... wvfnc_expander.F:63:19: 62 | call iread(5,version,1) | 2 63 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:66:19: 62 | call iread(5,version,1) | 2 ...... 66 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:76:20: 75 | call iwrite(6,version,1) | 2 76 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:79:20: 75 | call iwrite(6,version,1) | 2 ...... 79 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:109:23: 64 | call dread(5,unita,9) | 2 ...... 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_expander.F:116:24: 77 | call dwrite(6,unita,9) | 2 ...... 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_reformat.F:67:19: 66 | call iread(5,version,1) | 2 67 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:70:19: 66 | call iread(5,version,1) | 2 ...... 70 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:82:20: 81 | call iwrite(6,version,1) | 2 82 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:85:20: 81 | call iwrite(6,version,1) | 2 ...... 85 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:122:24: 68 | call dread(5,unita,9) | 2 ...... 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_reformat.F:123:24: 83 | call dwrite(6,unita2,9) | 2 ...... 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling wvfnc_adjust.F... Compiling wvfnc_convert_restricted.F... wvfnc_ionize.F:84:19: 83 | call iread(5,version,1) | 2 84 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:87:19: 83 | call iread(5,version,1) | 2 ...... 87 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:102:20: 101 | call iwrite(6,version,1) | 2 102 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:105:20: 101 | call iwrite(6,version,1) | 2 ...... 105 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:128:23: 85 | call dread(5,unita,9) | 2 ...... 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_ionize.F:134:26: 103 | call dwrite(6,unita,9) | 2 ...... 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling v_wvfnc_init_input.F... wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) | 2 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:63:19: 59 | call iread(5,version,1) | 2 ...... 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:78:20: 77 | call iwrite(6,version,1) | 2 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:81:20: 77 | call iwrite(6,version,1) | 2 ...... 81 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:102:23: 61 | call dread(5,unita,9) | 2 ...... 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:105:24: 79 | call dwrite(6,unita,9) | 2 ...... 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:115:19: 59 | call iread(5,version,1) | 2 ...... 115 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:118:19: 59 | call iread(5,version,1) | 2 ...... 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_wvfnc_init.F... wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) | 2 163 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:166:19: 162 | call iread(5,version,1) | 2 ...... 166 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:172:20: 171 | call iwrite(6,version,1) | 2 172 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:175:20: 171 | call iwrite(6,version,1) | 2 ...... 175 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:220:22: 162 | call iread(5,version,1) | 2 ...... 220 | call iread(3,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:223:22: 162 | call iread(5,version,1) | 2 ...... 223 | call iread(3,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:240:28: 164 | call dread(5,unita,9) | 2 ...... 240 | call dread(5,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:300:26: 173 | call dwrite(6,unita,9) | 2 ...... 300 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:314:25: 162 | call iread(5,version,1) | 2 ...... 314 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:317:25: 162 | call iread(5,version,1) | 2 ...... 317 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:336:28: 162 | call iread(5,version,1) | 2 ...... 336 | call iread(3,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:339:28: 162 | call iread(5,version,1) | 2 ...... 339 | call iread(3,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:404:19: 162 | call iread(5,version,1) | 2 ...... 404 | call iread(4,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:407:19: 162 | call iread(5,version,1) | 2 ...... 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_wvfnc_new.F... v_wvfnc_init_input.F:154:35: 144 | > mt_int,1,nup)) | 2 ...... 154 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). v_wvfnc_init.F:46:59: 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) | 2 ...... 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). v_wvfnc_init.F:90:20: 89 | call iwrite(6,version,1) | 2 90 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_init.F:93:20: 89 | call iwrite(6,version,1) | 2 ...... 93 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_init.F:103:22: 91 | call dwrite(6,unita,9) | 2 ...... 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pspw_wannier_input.F... v_wvfnc_new.F:60:20: 59 | call iwrite(6,version,1) | 2 60 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_new.F:63:20: 59 | call iwrite(6,version,1) | 2 ...... 63 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_new.F:73:22: 61 | call dwrite(6,unita,9) | 2 ...... 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pspw_wannier.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) | 2 ...... 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling silvestrelli_overlap.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... silvestrelli_overlap.F:60:72: 60 | psis = rgrid(1) + n2ft3d | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] silvestrelli_overlap.F:41:22: 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here Compiling pspw_translate.F... Compiling expand_cell.F... Compiling wvfnc_expand_cell.F... pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), | 2 ...... 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_wannier2.F:237:28: 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 2 ...... 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). silvestrelli_overlap_old.F:53:72: 53 | psic = rgrid(1) | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] silvestrelli_overlap_old.F:38:22: 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^ note: 'rgrid' declared here Compiling band_reformat_c_wvfnc.F... Compiling makenodefunctions.F... silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] silvestrelli_overlap.F:168:22: 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here expand_cell.F:51:44: 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) | 2 ...... 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) | 2 61 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expand_cell.F:64:19: 60 | call iread(5,version,1) | 2 ...... 64 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expand_cell.F:91:20: 90 | call iwrite(6,version,1) | 2 91 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expand_cell.F:94:20: 90 | call iwrite(6,version,1) | 2 ...... 94 | call iwrite(6,dne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expand_cell.F:121:23: 62 | call dread(5,unita,9) | 2 ...... 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_expand_cell.F:132:24: 92 | call dwrite(6,unita,9) | 2 ...... 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). makenodefunctions.F:113:72: 113 | call psi_derivative_f(itype,gx,gy,gz,psir) | 1 Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) makenodefunctions.F:133:28: 112 | call Pack_c_Copy(1,psiin(shift1),psir) | 2 ...... 133 | call Pack_c_copy(1,psir,psiout(shift1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). makenodefunctions.F:133:33: 112 | call Pack_c_Copy(1,psiin(shift1),psir) | 2 ...... 133 | call Pack_c_copy(1,psir,psiout(shift1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) | 2 49 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:52:19: 48 | call iread(5,version,1) | 2 ...... 52 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:67:20: 66 | call iwrite(6,version,1) | 2 67 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:70:20: 66 | call iwrite(6,version,1) | 2 ...... 70 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:116:23: 50 | call dread(5,unita,9) | 2 ...... 116 | call dread(5,dcpl_mb(cfull_in(1)),2*nfft3d_in) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:120:23: 68 | call dwrite(6,unita,9) | 2 ...... 120 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:197:19: 48 | call iread(5,version,1) | 2 ...... 197 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:200:19: 48 | call iread(5,version,1) | 2 ...... 200 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:215:20: 66 | call iwrite(6,version,1) | 2 ...... 215 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:218:20: 66 | call iwrite(6,version,1) | 2 ...... 218 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:346:19: 48 | call iread(5,version,1) | 2 ...... 346 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:349:19: 48 | call iread(5,version,1) | 2 ...... 349 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:364:20: 66 | call iwrite(6,version,1) | 2 ...... 364 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_reformat_c_wvfnc.F:367:20: 66 | call iwrite(6,version,1) | 2 ...... 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/makepsi' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/makepsi' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a wvfnc_init_input.o wvfnc_init.o wvfnc_new.o wvfnc_expander_input.o wvfnc_expander.o wvfnc_reformat.o wvfnc_ionize.o wvfnc_adjust.o wvfnc_convert_restricted.o v_wvfnc_init_input.o v_wvfnc_init.o v_wvfnc_new.o pspw_wannier_input.o pspw_wannier.o silvestrelli_overlap.o silvestrelli_minimize.o pspw_wannier_old.o silvestrelli_overlap_old.o silvestrelli_minimize_old.o pspw_wannier2.o pspw_translate.o expand_cell.o wvfnc_expand_cell.o band_reformat_c_wvfnc.o makenodefunctions.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/makepsi' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/makepsi' Making all in cpsd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cpsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cpsd' Compiling cpsd_input.F... Compiling cpmd_input.F... Compiling cpsdv5.F... cpsd_input.F:136:54: 116 | > geometry_optimize) | 2 ...... 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cpsdv5.F:793:2: 793 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] Compiling cpmdv5.F... Compiling mmsdv1.F... Compiling inner_loop_md.F... cpmd_input.F:172:54: 155 | > geometry_optimize) | 2 ...... 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling mm_loop.F... Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) | 2 ...... 465 | > dcpl_mb(tmp1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_md.F:531:30: 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) | 2 ...... 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... Compiling psi_lmbda_paw1.f... psi_lmbda3.f:179:20: 126 | > tmp(s21),n, | 2 ...... 179 | > psi1(1,n1(ms)),2*npack1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_lmbda3.f:182:20: 129 | > tmp(sa1),n) | 2 ...... 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling fei_output.F... cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) | 2 ...... 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpmdv5.F:412:42: 230 | call ycopy(60,0.0d0,0,E,1) | 2 ...... 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... Compiling inner_loop.F... runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) | 2 ...... 100 | call nwpw_talker_read(sock,unita,9*8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). runsocket.F:148:43: 94 | call nwpw_talker_write(sock,statebuffer,12) | 2 ...... 148 | call nwpw_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). cpsdv5.F:998:19: 232 | call ycopy(60,0.0d0,0,E,1) | 2 ...... 998 | > dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsdv5.F:999:19: 232 | call ycopy(60,0.0d0,0,E,1) | 2 ...... 999 | > dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop.F:478:27: 452 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) | 2 ...... 478 | > dcpl_mb(tmp1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop.F:539:30: 474 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) | 2 ...... 539 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_et.F:1594:41: 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) | 2 ...... 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_et.F:1577:72: 1577 | call v_local(dcpl_mb(vl(1)),.false.,tmp1,tmp2) | ^ Warning: 'vl' may be used uninitialized [-Wmaybe-uninitialized] pspw_et.F:1535:58: 1535 | integer Hpsi2(2),vlr_l(2),r_grid(2),v_field(2),vl(2) | ^ note: 'vl' declared here pspw_et.F:1599:72: 1599 | > dcpl_mb(Hpsi2(1))) | ^ Warning: 'v_field' may be used uninitialized [-Wmaybe-uninitialized] pspw_et.F:1535:52: 1535 | integer Hpsi2(2),vlr_l(2),r_grid(2),v_field(2),vl(2) | ^ note: 'v_field' declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cpsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cpsd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a cpsd_input.o cpmd_input.o cpsdv5.o cpmdv5.o mmsdv1.o inner_loop_md.o mm_loop.o psi_lmbda.o psi_lmbda_sic.o psi_lmbda_paw.o psi_lmbda2.o psi_lmbda3.o psi_lmbda_omp.o psi_lmbda_paw1.o fei_output.o dipole_motion.o pspw_et.o runsocket.o psi_lmbda_omp.o inner_loop.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cpsd' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cpsd' Making all in cgsd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cgsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cgsd' Compiling cgsd_input.F... Compiling pspw_noit_energy.F... Compiling pspw_energy.F... Compiling pspw_gradient.F... cgsd_input.F:445:54: 437 | > frac_coord) | 2 ...... 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). pspw_energy.F:65:51: 49 | > runme)) | 2 ...... 65 | if (rtdb_get(rtdb,'cgsd:wcut',mt_dbl,1,wcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). pspw_energy.F:114:21: 82 | value = rtdb_put(rtdb,'cgsd:wcut',mt_dbl,1,wcut) | 2 ...... 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling pspw_bq_gradient.F... Compiling pspw_stress.F... Compiling cgsdv5.F... Compiling cgmontecarlov1.F... Compiling cgoptimize1.F... Compiling cgmdv5.F... Compiling mmmdv1.F... Compiling cgsd_noit_energy.F... Compiling cgsd_energy.F... cgsdv5.F:712:25: 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 712 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsdv5.F:715:25: 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 715 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsdv5.F:727:25: 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 727 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgsdv5.F:730:25: 709 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 730 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgsd_excited.F... Compiling cgsd_oep_eigenvalues.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1079 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmdv5.F:1082:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1082 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmdv5.F:1092:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1092 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgmdv5.F:1095:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgminimize.F... mmmdv1.F:729:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mmmdv1.F:732:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgoptimize1.F:719:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgoptimize1.F:729:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgoptimize1.F:732:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) | 2 ...... 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgmontecarlov1.F:1056:25: 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1056 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmontecarlov1.F:1059:25: 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1059 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmontecarlov1.F:1069:25: 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1069 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgmontecarlov1.F:1072:25: 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) | 2 280 | call ecce_print1('iterative total energy difference', 281 | > mt_dbl, deltae, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cgsd_energy.F:1209:19: 101 | call ycopy(40,0.0d0,0,E,1) | 2 ...... 1209 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) cgsd_energy.F:1547:19: 101 | call ycopy(40,0.0d0,0,E,1) | 2 ...... 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling bfgsminimize3.F... Compiling bfgsminimizeABC.F... Compiling bybminimize0.F... Compiling bybminimize.F... Compiling bybminimize2.F... Compiling sdminimize.F... Compiling nominimize.F... Compiling md_energy.F... Compiling kp_structure.F... Compiling pspw_director.F... pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_director.F:179:34: 179 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_director.F:154:34: 154 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] pspw_director.F:135:34: 135 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] bybminimize.F:270:72: 270 | deltae = Enew-Eold | ^ Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] bybminimize.F:45:21: 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here kp_structure.F:28:33: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] kp_structure.F:28:33: Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] kp_structure.F:121:72: 121 | dist = dist + (kv(2)-kold(2))**2 | ^ Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] kp_structure.F:28:33: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[1]' was declared here cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then | ^ Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] cgoptimize1.F:75:27: 75 | integer opt_algorithm | ^ note: 'opt_algorithm' was declared here cgsdv5.F:651:13: 651 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ | ^ Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] cgsdv5.F:61:20: 61 | real*8 EV,EVQ,pi,rs | ^ note: 'evq' was declared here cgmontecarlov1.F:761:72: 761 | > dbl_mb(frac1(1))) | ^ Warning: 'frac1[0]' may be used uninitialized [-Wmaybe-uninitialized] cgmontecarlov1.F:81:35: 81 | integer vcount,geom1,frac1(2),nion1 | ^ note: 'frac1[0]' was declared here cgmontecarlov1.F:814:72: 814 | omega1 = omega2 | ^ Warning: 'omega2' may be used uninitialized [-Wmaybe-uninitialized] cgmontecarlov1.F:71:56: 71 | real*8 ratio,ratio_v,ratio_r,aratio,omega1,omega2 | ^ note: 'omega2' was declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cgsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cgsd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a cgsd_input.o pspw_noit_energy.o pspw_energy.o pspw_gradient.o pspw_bq_gradient.o pspw_stress.o cgsdv5.o cgmontecarlov1.o cgoptimize1.o cgmdv5.o mmmdv1.o cgsd_noit_energy.o cgsd_energy.o cgsd_excited.o cgsd_oep_eigenvalues.o cgminimize.o cgminimize2.o cgminimizeABC.o bfgsminimize.o bfgsminimize2.o bfgsminimize3.o bfgsminimizeABC.o bybminimize0.o bybminimize.o bybminimize2.o sdminimize.o nominimize.o md_energy.o kp_structure.o pspw_director.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cgsd' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cgsd' Making all in analysis gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis' Making all in APC gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis/APC' Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... analysis.F:167:40: 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then | 2 ...... 167 | > dbl_mb(b0(1)+(k-1)*6))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling pspw_atom_analysis.F... orb.F:75:45: 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) | 2 ...... 75 | > dbl_mb(b0(1)+(k-1)*6))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis' Compiling pspw_APC.F... pspw_APC.F:1313:47: 1313 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) | 1 Warning: More actual than formal arguments in procedure call at (1) pspw_APC.F:1404:55: 1309 | call Parallel_shared_vector_zero(.true.,ngs,dbl_mb(u(1))) | 2 ...... 1404 | call Parallel_shared_vector_zero(.true.,2*npack0,dcpl_mb(vtmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_APC.F:1220:47: 1220 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) | 1 Warning: More actual than formal arguments in procedure call at (1) pspw_APC.F:62:52: 54 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) | 2 ...... 62 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... pspw_APC.F:358:72: 358 | > dbl_mb(b(1)+ngs+(i-1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] pspw_APC.F:267:18: 267 | integer G(3) | ^ note: 'g[0]' was declared here pspw_APC.F:361:72: 361 | > dbl_mb(b(1)+2*ngs+(i-1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] pspw_APC.F:267:18: 267 | integer G(3) | ^ note: 'g[1]' was declared here pspw_APC.F:364:72: 364 | > dbl_mb(b(1)+3*ngs+(i-1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] pspw_APC.F:267:18: 267 | integer G(3) | ^ note: 'g[2]' was declared here Compiling util_sorteps.F... Compiling pspw_atom_Efield_grad.F... gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis/APC' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis/APC' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a pspw_APC.o pspw_atom_Efield.o util_diag_jacobi.o util_sorteps.o pspw_atom_Efield_grad.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis/APC' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis/APC' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a analysis_input.o analysis.o orb_pop.o orb_pop_kawai.o orb_pop_aorb.o orb.o pspw_Lubin_water_analysis.o pspw_atom_analysis.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/analysis' Making all in cell_optimize gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cell_optimize' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cell_optimize' Compiling cell_optimize_input.F... Compiling cell_optimize.F... Compiling update_unitcell.F... Compiling pspw_stress_numerical.F... cell_optimize_input.F:250:32: 244 | > mt_int,1,optimize_strategy) | 2 ...... 250 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cell_optimize_input.F:253:32: 244 | > mt_int,1,optimize_strategy) | 2 ...... 253 | > mt_int,9,optimize_lattice_vectors) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cell_optimize_input.F:256:32: 244 | > mt_int,1,optimize_strategy) | 2 ...... 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cell_optimize.F:44:32: 36 | > mt_int,1,optimize_strategy) | 2 ...... 44 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cell_optimize.F:48:32: 36 | > mt_int,1,optimize_strategy) | 2 ...... 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling pspw_force_numerical.F... Compiling force_fd.F... Compiling stress_fd.F... update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) | ^ Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] update_unitcell.F:15:19: 15 | integer r1(2),nion,nionplus3 | ^ note: 'r1' declared here stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) | 2 ...... 131 | > btdb_get(rtdb,'pspw:stress_alpha',mt_dbl,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). stress_fd.F:192:19: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 192 | call ycopy(9,unita,1,unita2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) stress_fd.F:324:19: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 324 | call ycopy(9,unita,1,unita3,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) stress_fd.F:497:19: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 497 | call ycopy(9,all_stress,1,stress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) stress_fd.F:511:25: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 511 | call ycopy(6,lattice,1,lattice2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) stress_fd.F:620:25: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 620 | call ycopy(6,lattice,1,lattice3,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) stress_fd.F:798:22: 156 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 798 | call ycopy(6,all_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) force_fd.F:47:72: 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) | ^ Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] force_fd.F:21:29: 21 | integer r1(2),geom,nion | ^ note: 'nion' declared here force_fd.F:47:72: 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) | ^ Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] force_fd.F:21:29: 21 | integer r1(2),geom,nion | ^ note: 'nion' declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cell_optimize' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cell_optimize' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a cell_optimize_input.o cell_optimize.o update_unitcell.o pspw_stress_numerical.o pspw_force_numerical.o force_fd.o stress_fd.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cell_optimize' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/cell_optimize' Making all in qmmm gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm' Making all in pspw_LJ gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_LJ' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 170 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,npair) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). pspw_qmmm_input.F:501:57: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 501 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:534:49: 168 | if (.not.rtdb_get(rtdb,rtdb_name,mt_int,1,npair)) npair = 0 | 2 ...... 534 | > mt_dbl,(2*basis_length-2),dbl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pspw_qmmm_input.F:560:57: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 560 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:730:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 730 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rin) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:736:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 736 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rout) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:1438:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 1438 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rin) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:1444:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 1444 | value = rtdb_put(rtdb,rtdb_name,mt_dbl,1,Rout) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_qmmm_input.F:2115:51: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) | 2 ...... 2115 | if (.not.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_2qmmm.F:78:46: 60 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nfrag)) nfrag = 0 | 2 ...... 78 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pspw_qmmm.F:106:46: 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. | 2 ...... 106 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pspw_LJ.F... pspw_LJ.F:99:59: 68 | value = btdb_get(rtdb,rtdbname(1:j),mt_dbl,2,sigma_epsilon) | 2 ...... 99 | if (.not.btdb_get(rtdb,'pspw_LJ_include_qm',mt_log,1,include_qm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_LJ' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_LJ' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a pspw_LJ.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_LJ' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Q' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Q' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Q' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a pspw_Q.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Q' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Q' Making all in pspw_Pair gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Pair' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Pair' Compiling pspw_Pair.F... pspw_Pair.F:72:33: 63 | if (.not.btdb_get(rtdb,rtdbname(1:k),mt_dbl,2,sigma_epsilon)) | 2 ...... 72 | > mt_log,1,include_lj_qm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Pair' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Pair' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a pspw_Pair.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Pair' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/pspw_Pair' Making all in mmq gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/mmq' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/mmq' Compiling mmq.F... gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/mmq' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/mmq' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a mmq.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/mmq' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm/mmq' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a pspw_qmmm_input.o pspw_qmmm.o pspw_2qmmm.o pspw_springs.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/qmmm' Making all in charge gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/charge' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/charge' Compiling pspw_charge.F... Compiling pspw_efield.F... pspw_efield.F:31:59: 27 | if (.not.btdb_get(rtdb,'nwpw:efield',mt_log,1,efield_on)) | 2 ...... 31 | if(.not.btdb_get(rtdb,'nwpw:efield_type',mt_int,1,efield_type)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). pspw_charge.F:110:51: 103 | > 'nwpw:charge_type',mt_int,1,charge_type)) then | 2 ...... 110 | > 'nwpw:charge_dielectric_d',mt_dbl,1,s_d)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pspw_charge.F:677:44: 675 | call Parallel_shared_vector_zero(.false.,n2ft3d,Vqm) | 2 676 | call Parallel_shared_vector_zero(.false.,2*npack0, 677 | > dcpl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_charge.F:686:43: 684 | call Pack_cc_daxpy(0,q1,dcpl_mb(exi(1)),Vqm) | 2 685 | call Pack_cc_daxpy(0,dabs(q1),dcpl_mb(exi(1)), 686 | > dcpl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_charge.F:692:53: 691 | call Pack_tc_Mul2(0,dbl_mb(vc_charge(1)),Vqm) | 2 692 | call Pack_tc_Mul2(0,dbl_mb(vc2_charge(1)),dcpl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/charge' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/charge' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a pspw_charge.o pspw_efield.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/charge' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/charge' Making all in dplot gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/dplot' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/dplot' Compiling pspw_dplot_input.F... Compiling pspw_dplot.F... Compiling pspw_dplot_iteration.F... pspw_dplot_input.F:291:42: 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) | 2 ...... 291 | > mt_dbl,3,x) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pspw_dplot_input.F:602:57: 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) | 2 ...... 602 | if (.not.rtdb_put(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ELF.F... Compiling Ursenbach_smoother.F... ELF.F:84:30: 73 | call D3dB_r_Zero_Ends(1,dbl_mb(dns(1))) | 2 ...... 84 | call D3dB_r_Zero_Ends(1,dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ELF.F:106:35: 106 | call ycopy(n2ft3d,0.0d0,0,dcpl_mb(dng(1)),1) | 1 ...... 188 | call ycopy(nfft3d,dbl_mb(G_indx(1)),1,dbl_mb(Gx(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_dplot.F:698:72: 698 | call pspw_add_core_dng(1.0d0,dbl_mb(rho(1))) | 1 Warning: Type mismatch in argument 'dng' at (1); passed REAL(8) to COMPLEX(8) pspw_dplot.F:753:62: 513 | if (btdb_get(rtdb,'pspw_dplot:3d_grid:nx',mt_int,1,i)) | 2 ...... 753 | if (.not.btdb_get(rtdb,name2(1:name2_len),mt_dbl,3,x)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pspw_dplot.F:778:50: 618 | 710 call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) | 2 ...... 778 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dcpl_mb(rhog(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_dplot.F:779:32: 673 | call D3dB_rc_fft3f(1,dbl_mb(rho(1))) | 2 ...... 779 | call D3dB_rc_fft3f(1,dcpl_mb(rhog(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_dplot.F:987:57: 513 | if (btdb_get(rtdb,'pspw_dplot:3d_grid:nx',mt_int,1,i)) | 2 ...... 987 | if (.not.btdb_get(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_dplot.F:2078:25: 674 | call Pack_c_pack(1,dbl_mb(rho(1))) | 2 ...... 2078 | call Pack_c_pack(0,dcpl_mb(tmp2(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_dplot.F:423:33: 423 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 1 ...... 2076 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp2(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_dplot.F:93:57: 93 | if (.not.btdb_get(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) then | 1 ...... 513 | if (btdb_get(rtdb,'pspw_dplot:3d_grid:nx',mt_int,1,i)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_dplot.F:261:72: 261 | > fractional,dbl_mb(occ2(1))) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) pspw_dplot.F:273:72: 273 | > .false.,tag) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/dplot' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/dplot' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a pspw_dplot_input.o pspw_dplot.o pspw_dplot_iteration.o ELF.o Ursenbach_smoother.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/dplot' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/dplot' Making all in lcao gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lcao' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lcao' Compiling lcao_wvfnc.F... Compiling wvfnc_new_lcao_density.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) | 2 ...... 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vlmatrix.F... lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) | 2 ...... 98 | call Pack_c_unpack(1,dbl_mb(vpsi)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lcao_generate_vlmatrix.F:99:33: 76 | call D3dB_cr_pfft3b(1,0,dcpl_mb(vl(1))) | 2 ...... 99 | call D3dB_cr_pfft3b(1,1,dbl_mb(vpsi)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lcao_generate_vlmatrix.F:112:28: 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) | 2 ...... 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lcao_generate_vlmatrix.F:112:41: 97 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) | 2 ...... 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:40:72: 40 | vpsi = vlr_l(1) | ^ Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] lcao_generate_vlmatrix.F:20:28: 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi | ^ note: 'vlr_l' declared here Compiling lcao_generate_vnlmatrix.F... Compiling lcao_generate_vhxcmatrix.F... lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) | 2 ...... 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lcao_generate_vhxcmatrix.F:172:44: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) | 2 ...... 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling lcao_init_dn.F... Compiling lcao_new_dn.F... Compiling lcao_make_psi.F... Compiling lcao_write_psi.F... lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) | 2 73 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) lcao_write_psi.F:76:23: 72 | call iwrite(6,version,1) | 2 ...... 76 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) lcao_write_psi.F:185:23: 72 | call iwrite(6,version,1) | 2 ...... 185 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) lcao_write_psi.F:188:23: 72 | call iwrite(6,version,1) | 2 ...... 188 | call iwrite(6,ne_excited,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling lcaov1.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lcao' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lcao' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a lcao_wvfnc.o wvfnc_new_lcao_density.o lcao_write_matrix.o lcao_generate_smatrix.o lcao_generate_kematrix.o lcao_generate_vlmatrix.o lcao_generate_vnlmatrix.o lcao_generate_vhxcmatrix.o lcao_init_dn.o lcao_new_dn.o lcao_make_psi.o lcao_write_psi.o lcaov1.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lcao' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw/lcao' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a task_pspw.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpspw.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/pspw' Making all in paw gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw' Compiling task_paw.F... Making all in paw_geometry gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_geometry' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_geometry' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_geometry' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_geometry' Making all in paw_ma gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ma' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ma' Compiling paw_ma.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ma' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ma' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_ma.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ma' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ma' Making all in paw_utils gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_utils' Compiling integrate.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_utils' Compiling paw_utils.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling io_utils.F... Compiling chkerr.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling double_factorial.f... Compiling bessel_transform.F... Compiling paw_gauss_weights.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] double_factorial.f:15:72: 15 | end | ^ Warning: '__result_double_factorial' may be used uninitialized [-Wmaybe-uninitialized] double_factorial.f:1:48: 1 | double precision function double_factorial(n) | ^ note: '__result_double_factorial' was declared here f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_utils' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_utils' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a integrate.o paw_utils.o io_utils.o chkerr.o double_factorial.o bessel_transform.o paw_gauss_weights.o paw_spher_grid.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_utils' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_utils' Making all in paw_basis gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_basis' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_basis' Compiling paw_basis.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_small_basis.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] paw_basis.F:365:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 365 | call BRDCST(9+MSGINT,nbasis,mitob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). paw_basis.F:375:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 375 | call BRDCST(9+MSGDBL,eig, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:379:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 379 | call BRDCST(9+MSGDBL,core_density, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:380:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 380 | call BRDCST(9+MSGDBL,ps_core_density,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:381:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 381 | call BRDCST(9+MSGDBL,v_ps, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:385:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 385 | call BRDCST(9+MSGDBL,phi_ae, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:386:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 386 | call BRDCST(9+MSGDBL,phi_ps, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:387:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 387 | call BRDCST(9+MSGDBL,phi_ae_prime,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:388:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 388 | call BRDCST(9+MSGDBL,phi_ps_prime,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:389:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 389 | call BRDCST(9+MSGDBL,prj_ps, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_basis.F:390:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) | 2 ...... 390 | call BRDCST(9+MSGDBL,prj_ps0, mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_basis' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_basis' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_basis.o paw_small_basis.o paw_basis_data.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_basis' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_basis' Making all in paw_proj gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_proj' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_proj' Compiling paw_proj.F... paw_proj.F:522:22: 520 | call iread(5,ngrid,3) | 2 521 | call dread(5,unita,9) 522 | call iread(5,nbasis,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:529:27: 527 | call BRDCST(9+MSGINT,ngrid,mitob(msglen),MASTER) | 2 528 | msglen = 9 529 | call BRDCST(9+MSGDBL,unita,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). paw_proj.F:531:27: 527 | call BRDCST(9+MSGINT,ngrid,mitob(msglen),MASTER) | 2 ...... 531 | call BRDCST(9+MSGINT,nbasis,mitob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:605:22: 520 | call iread(5,ngrid,3) | 2 ...... 605 | call iread(5,nbasis,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:615:27: 527 | call BRDCST(9+MSGINT,ngrid,mitob(msglen),MASTER) | 2 ...... 615 | call BRDCST(9+MSGINT,nbasis,mitob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:709:23: 707 | call iwrite(6,ngrid,3) | 2 708 | call dwrite(6,unita,9) 709 | call iwrite(6,nbasis,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:808:27: 707 | call iwrite(6,ngrid,3) | 2 ...... 808 | call iwrite(6,l,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:809:27: 707 | call iwrite(6,ngrid,3) | 2 ...... 809 | call iwrite(6,m,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_proj.F:930:72: 930 | coef = coef*fourpi/sqrt(lattice_omega()) | ^ Warning: 'REALPART_EXPR ' may be used uninitialized [-Wmaybe-uninitialized] paw_proj.F:918:21: 918 | complex*16 coef | ^ note: 'REALPART_EXPR ' was declared here paw_proj.F:930:72: 930 | coef = coef*fourpi/sqrt(lattice_omega()) | ^ Warning: 'IMAGPART_EXPR ' may be used uninitialized [-Wmaybe-uninitialized] paw_proj.F:918:21: 918 | complex*16 coef | ^ note: 'IMAGPART_EXPR ' was declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_proj' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_proj' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_proj.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_proj' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_proj' Making all in paw_matrix gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_matrix' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_matrix' Compiling paw_comp_charge_matrix.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_matrix' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_matrix' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_comp_charge_matrix.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_matrix' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_matrix' Making all in paw_ovlp gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ovlp' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ovlp' Compiling paw_ovlp.F... Compiling paw_overlap_matrix.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ovlp' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ovlp' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_ovlp.o paw_overlap_matrix.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ovlp' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ovlp' Making all in paw_comp_charge gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_charge' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_charge' Compiling paw_comp_charge.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_charge' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_charge' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_comp_charge.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_charge' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_charge' Making all in paw_special_functions gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_special_functions' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_special_functions' Compiling paw_spher_func.F... Compiling paw_double_factorial.F... Compiling paw_gamma_function.F... Compiling paw_hypergeom1F1.F... paw_hypergeom1F1.F:12:48: 12 | DOUBLE PRECISION FUNCTION PAW_HYPERGEOM1F1 (N, L, Z) | ^ Warning: '__result_paw_hypergeom1f1' may be used uninitialized [-Wmaybe-uninitialized] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_special_functions' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_special_functions' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_spher_func.o paw_double_factorial.o paw_gamma_function.o paw_hypergeom1F1.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_special_functions' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_special_functions' Making all in paw_gaunt gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_gaunt' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_gaunt' Compiling paw_gaunt.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_gaunt' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_gaunt' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_gaunt.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_gaunt' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_gaunt' Making all in paw_kinetic gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_kinetic' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_kinetic' Compiling paw_energy_kin_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_matrix_kin.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_kinetic' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_kinetic' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_energy_kin_atom.o paw_matrix_kin.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_kinetic' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_kinetic' Making all in paw_vloc gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_vloc' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_vloc' Compiling paw_energy_vloc_atom.F... Compiling paw_matrix_vloc.F... Compiling paw_vloc.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_vloc' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_vloc' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_energy_vloc_atom.o paw_matrix_vloc.o paw_vloc.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_vloc' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_vloc' Making all in paw_ion_potential gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ion_potential' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ion_potential' Compiling paw_energy_ion_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_matrix_ion.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ion_potential' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ion_potential' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_energy_ion_atom.o paw_matrix_ion.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ion_potential' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_ion_potential' Making all in paw_core gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_core' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_core' Compiling paw_energy_core_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_matrix_core.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_core' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_core' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_energy_core_atom.o paw_matrix_core.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_core' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_core' Making all in paw_hartree gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_hartree' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_hartree' Compiling paw_matrix_hartree.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_pot_hartree.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_energy_hartree_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_hartree' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_hartree' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_matrix_hartree.o paw_pot_hartree.o paw_energy_hartree_atom.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_hartree' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_hartree' Making all in paw_comp_pot gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_pot' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_pot' Compiling paw_matrix_comp_pot.F... Compiling paw_pot_comp.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_pot' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_pot' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_matrix_comp_pot.o paw_pot_comp.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_pot' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_comp_pot' Making all in paw_mult gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_mult' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_mult' Compiling paw_mult.F... Compiling paw_mult_interaction.F... Compiling paw_mult_energy.F... paw_mult.F:1118:40: 1118 | call ycopy((lmax+1)*nkatm,0.0d0,0,coeff,1) | 1 ...... 1163 | > dcpl_mb(comp_coeff(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_mult' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_mult' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_mult.o paw_mult_interaction.o paw_mult_energy.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_mult' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_mult' Making all in paw_nonlocal gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_nonlocal' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_nonlocal' Compiling paw_nonlocal.F... paw_nonlocal.F:281:35: 241 | > dcpl_mb(paw_Gop_static(1)),1, | 2 ...... 281 | call ycopy(2*paw_nl_coeff(3),0.0d0,0, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_nonlocal' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_nonlocal' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_nonlocal.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_nonlocal' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_nonlocal' Making all in paw_density gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_density' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_density' Compiling paw_density.F... paw_density.F:563:72: 563 | > paw_rho_ae(1,l2,ms)) | 1 Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:563:72: 563 | > paw_rho_ae(1,l2,ms)) | 1 Warning: Type mismatch in argument 'rho' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:568:72: 568 | > paw_rho_ps(1,l2,ms)) | 1 Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:568:72: 568 | > paw_rho_ps(1,l2,ms)) | 1 Warning: Type mismatch in argument 'rho' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:726:72: 726 | > paw_rho_ae_prime(1,l2,ms)) | 1 Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:726:72: 726 | > paw_rho_ae_prime(1,l2,ms)) | 1 Warning: Type mismatch in argument 'drho' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:733:72: 733 | > paw_rho_ps_prime(1,l2,ms)) | 1 Warning: Type mismatch in argument 'alpha' at (1); passed COMPLEX(8) to REAL(8) paw_density.F:733:72: 733 | > paw_rho_ps_prime(1,l2,ms)) | 1 Warning: Type mismatch in argument 'drho' at (1); passed COMPLEX(8) to REAL(8) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_density' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_density' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_density.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_density' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_density' Making all in paw_xc gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_xc' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_xc' Compiling paw_xc.F... Compiling paw_vosko.F... Compiling paw_dirac_x.F... Compiling paw_gga.F... paw_xc.F:1315:72: 1315 | > rho_prime(1,1,ms)) | 1 Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1315:72: 1315 | > rho_prime(1,1,ms)) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1328:72: 1328 | > rho_prime(1,2,ms)) | 1 Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1328:72: 1328 | > rho_prime(1,2,ms)) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1335:72: 1335 | > rho_prime(1,3,ms)) | 1 Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1335:72: 1335 | > rho_prime(1,3,ms)) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1275:72: 1275 | > rho(1,ms)) | 1 Warning: Type mismatch in argument 'rholm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:1275:72: 1275 | > rho(1,ms)) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:484:41: 484 | call ycopy(2*paw_xc_pot(3),0.0d0,0,dcpl_mb(paw_xc_pot(1)),1) | 1 ...... 1307 | call ycopy(3*ic*ispin,0.0d0,0,rho_prime,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_xc.F:671:72: 671 | > dcpl_mb(paw_dvxc_ps(1))) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:671:72: 671 | > dcpl_mb(paw_dvxc_ps(1))) | 1 Warning: Type mismatch in argument 'dvxclm_ae' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:671:72: 671 | > dcpl_mb(paw_dvxc_ps(1))) | 1 Warning: Type mismatch in argument 'dvxclm_ps' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:686:72: 686 | > dcpl_mb(paw_vxc_ps(1))) | 1 Warning: Type mismatch in argument 'ylm' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:686:72: 686 | > dcpl_mb(paw_vxc_ps(1))) | 1 Warning: Type mismatch in argument 'vxclm_ae' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:686:72: 686 | > dcpl_mb(paw_vxc_ps(1))) | 1 Warning: Type mismatch in argument 'vxclm_ps' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:741:72: 741 | > dcpl_mb(paw_xc_matr(1))) | 1 Warning: Type mismatch in argument 'vxclm_ae' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:741:72: 741 | > dcpl_mb(paw_xc_matr(1))) | 1 Warning: Type mismatch in argument 'vxclm_ps' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:741:72: 741 | > dcpl_mb(paw_xc_matr(1))) | 1 Warning: Type mismatch in argument 'tmpc' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:815:72: 815 | > dcpl_mb(paw_xc_dmatr(1))) | 1 Warning: Type mismatch in argument 'dvxclm_ae' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:815:72: 815 | > dcpl_mb(paw_xc_dmatr(1))) | 1 Warning: Type mismatch in argument 'dvxclm_ps' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:815:72: 815 | > dcpl_mb(paw_xc_dmatr(1))) | 1 Warning: Type mismatch in argument 'tmpc' at (1); passed COMPLEX(8) to REAL(8) paw_xc.F:858:44: 855 | > dcpl_mb(paw_xc_pot(1))) | 2 ...... 858 | call D3dB_Vector_Sumall(paw_xc_e(3),dbl_mb(paw_xc_e(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_xc' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_xc' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_xc.o paw_vosko.o paw_dirac_x.o paw_gga.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_xc' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_xc' Making all in paw_force gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_force' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_force' Compiling paw_force.F... paw_force.F:215:30: 215 | > dcpl_mb(paw_force_cx_s(1))) | 1 ...... 906 | if (np.gt.1) call D3dB_Vector_SumAll(3*nion,dbl_mb(ft(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_force.F:260:34: 260 | call ycopy(tcount,0.0d0,0,dcpl_mb(paw_force_wx_u(1)),1) | 1 ...... 768 | call ycopy(3*nion,0.0d0,0,dbl_mb(ft(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_force' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_force' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_force.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_force' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_force' Making all in paw_Grsm_list gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_Grsm_list' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_Grsm_list' Compiling paw_Grsm_list.F... Compiling paw_lmbfgs.F... paw_lmbfgs.F:80:32: 59 | call yscal(ngras,(-1.0d0),g,1) | 2 ...... 80 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_lmbfgs.F:82:39: 26 | call paw_Grsm_list_store(2*m-1,g) | 2 ...... 82 | call paw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_lmbfgs.F:96:25: 88 | > dbl_mb(ss(1)), | 2 ...... 96 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_lmbfgs.F:99:35: 79 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 99 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_lmbfgs.F:99:51: 79 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 99 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_Grsm_list' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_Grsm_list' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_Grsm_list.o paw_lmbfgs.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_Grsm_list' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_Grsm_list' Making all in paw_psi gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_psi' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_psi' Compiling paw_psi.F... Compiling paw_psi2.F... paw_psi.F:167:22: 167 | call ycopy(8*nn,0.0d0,0,tmp,1) | 1 ...... 328 | call ycopy(n_max*n,A,1,fnm,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi.F:171:22: 171 | call ycopy(2*nn,0.0d0,0,lmbda,1) | 1 ...... 328 | call ycopy(n_max*n,A,1,fnm,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi.F:223:20: 223 | > psi1(1,n1(ms)),2*npack1, | 1 ...... 395 | > fnm,n_max, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_psi.F:226:20: 226 | > psi2(1,n1(ms)),2*npack1) | 1 ...... 398 | > tmp,n_max) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling paw_psi_new.F... Compiling paw_psi_H.F... Compiling paw_electron.F... Compiling paw_geodesic.F... paw_geodesic.F:315:20: 315 | > dbl_mb( Vt(1)+shift2),n, | 1 ...... 671 | > A,2*npack, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_geodesic.F:318:20: 318 | > dbl_mb(tmp2(1)+shift2),n) | 1 ...... 674 | > U,2*npack) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1266:30: 431 | > dcpl_mb(tmp2(1))) | 2 ...... 1266 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1588:28: 426 | > dng, | 2 ...... 1588 | > dbl_mb(dn_cmp_smooth(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1589:28: 427 | > dbl_mb(dn_cmp_smooth(1)), | 2 ...... 1589 | > dng, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1631:32: 1268 | call Pack_c_unpack(1, dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 2 ...... 1631 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1632:32: 1269 | call D3dB_cr_fft3b(1, dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 2 ...... 1632 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1633:35: 1270 | call D3dB_r_Zero_Ends(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d)) | 2 ...... 1633 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1381:32: 1381 | call D3dB_r_SMul1(1,scal1,dbl_mb(tmp1(1))) | 1 ...... 1638 | call D3dB_r_SMul1(1,scal1,dcpl_mb(vh(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1382:27: 1382 | call D3dB_rc_fft3f(1,dbl_mb(tmp1(1))) | 1 ...... 1637 | call D3dB_rc_fft3f(1,dcpl_mb(vh(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1383:25: 1383 | call Pack_c_pack(0,dbl_mb(tmp1(1))) | 1 ...... 1639 | call Pack_c_pack(0,dcpl_mb(vh(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1384:25: 430 | > dcpl_mb(vcomp(1)), | 2 ...... 1384 | call Pack_c_Copy(0,dbl_mb(tmp1(1)),dng) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:225:42: 225 | call ycopy(2*(npack1)*(ne(1)+ne(2)),psi1,1,psi2,1) | 1 ...... 1317 | call ycopy(2*n2ft3d,0.0d0,0,dn,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:225:49: 225 | call ycopy(2*(npack1)*(ne(1)+ne(2)),psi1,1,psi2,1) | 1 ...... 1317 | call ycopy(2*n2ft3d,0.0d0,0,dn,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1469:29: 1443 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)), | 2 ...... 1469 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_electron.F:1511:44: 1317 | call ycopy(2*n2ft3d,0.0d0,0,dn,1) | 2 ...... 1511 | call ycopy(4*nfft3d,dbl_mb(vall(1)),1,vall_out,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:2471:31: 722 | > rho, 1, | 2 ...... 2471 | call ycopy((ne(1)+ne(2)),0.0d0,0,dbl_mb(eig(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:2526:31: 722 | > rho, 1, | 2 ...... 2526 | call ycopy((ne(1)+ne(2)),0.0d0,0,dbl_mb(eig(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:2925:51: 2897 | call psi_write(ispin,ne,dcpl_mb(psi1(1)),-1,dum) | 2 ...... 2925 | call psi_write(ispin,ne,dcpl_mb(psi1(1)),-1,dum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:3009:32: 722 | > rho, 1, | 2 ...... 3009 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2_excited(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:3009:40: 723 | > dbl_mb(rho_ptr),1) | 2 ...... 3009 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2_excited(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_psi2.F:3010:32: 722 | > rho, 1, | 2 ...... 3010 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi1_excited(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:3011:25: 722 | > rho, 1, | 2 ...... 3011 | call ycopy(2*nemax,0.0d0,0,dbl_mb(eig_excited(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) paw_psi2.F:189:72: 189 | > dcpl_mb(t(1))) | ^ Warning: 'lmbda_r0' may be used uninitialized [-Wmaybe-uninitialized] paw_psi2.F:115:54: 115 | real*8 e0,eold,percent_error,error0,de0,lmbda_r0,lmbda_r1 | ^ note: 'lmbda_r0' was declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_psi' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_psi' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_psi.o paw_psi2.o paw_psi_new.o paw_psi_H.o paw_electron.o paw_geodesic.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_psi' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/paw_psi' Making all in cpsd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cpsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cpsd' Compiling paw_sd.F... Compiling paw_cpmd.F... Compiling paw_inner_loop.F... Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... Compiling paw_output.F... paw_inner_loop.F:327:32: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop.F:327:40: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop.F:345:44: 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:392:28: 375 | > dn_cmp_smooth, | 2 ...... 392 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:409:32: 304 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:410:32: 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:411:35: 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:603:41: 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 | 2 ...... 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop.F:675:25: 376 | > dcpl_mb(dng(1)), | 2 ...... 675 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_sd.F:903:40: 331 | call ycopy(20,0.0d0,0,E,1) | 2 ...... 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:331:32: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) | 2 ...... 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:331:40: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) | 2 ...... 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:356:44: 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:403:28: 386 | > dn_cmp_smooth, | 2 ...... 403 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:420:32: 308 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:421:32: 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:422:35: 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:722:23: 387 | > dcpl_mb(dng(1)), | 2 ...... 722 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) | 2 ...... 538 | call ycopy(2*(ne(1)+ne(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:539:40: 306 | call ycopy(30,0.0d0,0,E,1) | 2 ...... 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_sd.F:561:72: 561 | call ycopy(2*nemax*nemax,0.0d0,0,dbl_mb(lmd1(1)),1) | ^ Warning: 'lmd1' may be used uninitialized [-Wmaybe-uninitialized] paw_sd.F:243:42: 243 | integer eig(2),hml(2),lmd(2),lmd1(2) | ^ note: 'lmd1' declared here paw_cpmd.F:473:72: 473 | call ycopy(2*nemax*nemax,0.0d0,0,dbl_mb(lmd1(1)),1) | ^ Warning: 'lmd1' may be used uninitialized [-Wmaybe-uninitialized] paw_cpmd.F:179:42: 179 | integer eig(2),hml(2),lmd(2),lmd1(2) | ^ note: 'lmd1' declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cpsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cpsd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_sd.o paw_cpmd.o paw_inner_loop.o paw_inner_loop_md.o psi_marat_write.o paw_output.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cpsd' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cpsd' Making all in cgsd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cgsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cgsd' Compiling paw_energy.F... Compiling paw_noit_energy.F... Compiling paw_gradient.F... Compiling paw_stress.F... Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) | 2 ...... 500 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_minimizer.F:511:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) | 2 ...... 511 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:505:72: 505 | > 3*nion,dbl_mb(fion(1))) | ^ Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] paw_minimizer.F:64:25: 64 | integer i,k,ia,nion,minimizer,mapping,lmax,mapping1d | ^ note: 'nion' was declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cgsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cgsd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_energy.o paw_noit_energy.o paw_gradient.o paw_stress.o paw_minimizer.o paw_cgsd_energy.o paw_cgminimize.o paw_bfgsminimize.o paw_nominimize.o paw_sdminimize.o paw_cgsd_noit_energy.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cgsd' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cgsd' Making all in cell_optimize gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cell_optimize' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cell_optimize' Compiling paw_stress_numerical.F... Compiling paw_stress_fd.F... Compiling paw_cell_optimize.F... Compiling paw_update_unitcell.F... paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) | 2 ...... 91 | > btdb_get(rtdb,'nwpw:stress_alpha',mt_dbl,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). paw_stress_fd.F:134:19: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 134 | call ycopy(9,unita,1,unita2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) paw_stress_fd.F:183:19: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 183 | call ycopy(9,unita,1,unita3,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) paw_stress_fd.F:237:19: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 237 | call ycopy(9,ke_stress,1,stress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) paw_stress_fd.F:263:25: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 263 | call ycopy(6,lattice,1,lattice2,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_stress_fd.F:308:25: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 308 | call ycopy(6,lattice,1,lattice3,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_stress_fd.F:362:22: 120 | call ycopy(9,0.0d0,0,ke_stress, 1) | 2 ...... 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_cell_optimize.F:42:32: 34 | > mt_int,1,optimize_strategy) | 2 ...... 42 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) paw_cell_optimize.F:46:32: 34 | > mt_int,1,optimize_strategy) | 2 ...... 46 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). paw_update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) | ^ Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] paw_update_unitcell.F:15:19: 15 | integer r1(2),nion,nionplus3 | ^ note: 'r1' declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cell_optimize' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cell_optimize' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a paw_stress_numerical.o paw_stress_fd.o paw_cell_optimize.o paw_update_unitcell.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cell_optimize' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw/cell_optimize' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a task_paw.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpaw.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/paw' Making all in band gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band' Compiling band_input.F... band_input.F:282:54: 279 | > mulliken) | 2 ...... 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band' Making all in minimizer gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/minimizer' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/minimizer' Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) | 2 ...... 69 | if (rtdb_get(rtdb,'band:wcut',mt_dbl,1,wcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). band_energy.F:86:58: 59 | > mt_log,1,.false.)) | 2 ...... 86 | value = rtdb_put(rtdb,'band:wcut',mt_dbl,1,wcut) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling band_gradient.F... Compiling band_stress.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band' Compiling band_minimizer.F... Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_energy_stress.F... Compiling c_cgsd_excited.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) | 2 ...... 64 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) | 2 ...... 648 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_minimizer.F:658:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) | 2 ...... 658 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) band_minimizer.F:661:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) | 2 ...... 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling c_cgminimize.F... Compiling c_cgminimize2.F... Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... Compiling c_bfgsminimizeABC.F... Compiling c_bybminimize0.F... Compiling c_bybminimize.F... Compiling c_bybminimize2.F... Compiling c_sdminimize.F... c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, | 2 ...... 318 | > dcpl_mb(rho_out(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_bybminimize2.F:319:20: 284 | > dbl_mb(rho_junk(1)),1) | 2 ...... 319 | > dcpl_mb(rho_junk(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling c_nominimize.F... band_minimizer.F:652:72: 652 | > 3*nion,dbl_mb(fion(1))) | ^ Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] band_minimizer.F:61:25: 61 | integer i,k,ia,nion,vers,nbrillioun,nb,ms | ^ note: 'nion' was declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/minimizer' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/minimizer' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a band_minimizer.o c_cgsd_energy.o c_cgsd_noit_energy.o c_cgsd_energy_gradient.o c_cgsd_energy_stress.o c_cgsd_excited.o c_cgminimize.o c_cgminimize2.o c_cgminimizeABC.o c_bfgsminimize.o c_bfgsminimizeABC.o c_bybminimize0.o c_bybminimize.o c_bybminimize2.o c_sdminimize.o c_nominimize.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/minimizer' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/minimizer' Making all in structure gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/structure' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/structure' Compiling band_structure.F... Compiling band_interpolate_structure.F... Compiling band_kp_structure.F... Compiling band_fft_structure.F... band_structure.F:693:38: 567 | > isize,dbl_mb(eigs_dos(1)))) then | 2 ...... 693 | > mt_int,1,norbs_dos)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). band_interpolate_structure.F:22:33: 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV | ^ Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] band_interpolate_structure.F:22:33: Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] band_interpolate_structure.F:263:72: 263 | dist = dist + (kv(2)-kold(2))**2 | ^ Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] band_interpolate_structure.F:22:33: 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV | ^ note: 'kold[1]' was declared here band_kp_structure.F:23:33: 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] band_kp_structure.F:23:33: Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] band_kp_structure.F:191:72: 191 | dist = dist + (kv(2)-kold(2))**2 | ^ Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] band_kp_structure.F:23:33: 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[1]' was declared here band_structure.F:60:37: 60 | real*8 pathlength,dist,kold(3),emin,emax,lmbda,rcut | ^ Warning: 'kold[2]' is used uninitialized [-Wuninitialized] band_structure.F:60:37: Warning: 'kold[0]' is used uninitialized [-Wuninitialized] band_structure.F:745:72: 745 | dist=dsqrt((f4-kold(1))**2+(f5-kold(2))**2+(f6-kold(3))**2) | ^ Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] band_structure.F:60:37: 60 | real*8 pathlength,dist,kold(3),emin,emax,lmbda,rcut | ^ note: 'kold[1]' was declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/structure' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/structure' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a band_structure.o band_interpolate_structure.o band_kp_structure.o band_fft_structure.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/structure' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/structure' Making all in cpsd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cpsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cpsd' Compiling band_sd.F... Compiling band_cpmd.F... Compiling band_inner_loop.F... Compiling band_inner_loop_md.F... band_inner_loop.F:389:72: 389 | > dte) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop.F:389:72: 389 | > dte) | 1 Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop.F:389:72: 389 | > dte) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:311:35: 154 | call ycopy(2*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1) | 2 ...... 311 | call ycopy(ispin*nfft3d,dn,1,dbl_mb(dnall(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) band_inner_loop_md.F:425:72: 425 | > dte,sse) | 1 Warning: Type mismatch in argument 'psi0' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:425:72: 425 | > dte,sse) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:425:72: 425 | > dte,sse) | 1 Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:425:72: 425 | > dte,sse) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:441:72: 441 | > dte,sa1,sa2) | 1 Warning: Type mismatch in argument 'psi0' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:441:72: 441 | > dte,sa1,sa2) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:441:72: 441 | > dte,sa1,sa2) | 1 Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:441:72: 441 | > dte,sa1,sa2) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:466:72: 466 | > dte,s*dt*sa_alpha(1)) | 1 Warning: Type mismatch in argument 'psi0' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:466:72: 466 | > dte,s*dt*sa_alpha(1)) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:466:72: 466 | > dte,s*dt*sa_alpha(1)) | 1 Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:466:72: 466 | > dte,s*dt*sa_alpha(1)) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:609:36: 609 | call Cram_c_SMul1(nb,-h,dbl_mb(psi0_shift)) | 1 ...... 757 | call Cram_c_SMul1(nb,2.0d0*sse,psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_inner_loop_md.F:611:31: 611 | > dbl_mb(psi2_shift), | 1 ...... 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_inner_loop_md.F:612:31: 612 | > dbl_mb(psi0_shift)) | 1 ...... 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_inner_loop_md.F:516:17: 516 | if (np.gt.1) call Parallel_SumAll(eke) | ^ Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] band_inner_loop_md.F:41:38: 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq | ^ note: 'np' declared here band_inner_loop_md.F:535:18: 535 | if (np.gt.1) call Parallel_SumAll(eke) | ^ Warning: 'np' may be used uninitialized [-Wmaybe-uninitialized] band_inner_loop_md.F:41:38: 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq | ^ note: 'np' declared here band_sd.F:922:72: 922 | write(luout,1457) E(20),E(20)/n2(ispin) | ^ Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] band_sd.F:43:31: 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall | ^ note: 'n2' declared here band_sd.F:932:72: 932 | write(luout,1502) E(21),E(21)/n2(ispin) | ^ Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] band_sd.F:43:31: 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall | ^ note: 'n2' declared here band_cpmd.F:1147:72: 1147 | > smearfermi(2),smearfermi(2)*EV | ^ Warning: 'smearfermi' may be used uninitialized [-Wmaybe-uninitialized] band_cpmd.F:69:26: 69 | real*8 smearfermi(2),smearcorrection,smearkT | ^ note: 'smearfermi' declared here band_cpmd.F:1128:72: 1128 | eave = E(25)/dble(icount+icount_shift) | ^ Warning: 'icount_shift' may be used uninitialized [-Wmaybe-uninitialized] band_cpmd.F:89:46: 89 | integer icount,it_in,it_out,icount_shift | ^ note: 'icount_shift' was declared here band_cpmd.F:1061:72: 1061 | call print_elapsed_time(icount*it_in*dt) | ^ Warning: 'dt' may be used uninitialized [-Wmaybe-uninitialized] band_cpmd.F:85:22: 85 | real*8 EV,pi,dt,a,b,c,alpha,beta,gamma | ^ note: 'dt' was declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cpsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cpsd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a band_sd.o band_cpmd.o band_inner_loop.o band_inner_loop_md.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cpsd' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cpsd' Making all in cell_optimize gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cell_optimize' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cell_optimize' Compiling band_stress_numerical.F... Compiling band_stress_fd.F... Compiling band_cell_optimize.F... Compiling band_update_unitcell.F... band_cell_optimize.F:42:32: 34 | > mt_int,1,optimize_strategy) | 2 ...... 42 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) band_cell_optimize.F:46:32: 34 | > mt_int,1,optimize_strategy) | 2 ...... 46 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). band_update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) | ^ Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] band_update_unitcell.F:15:19: 15 | integer r1(2),nion,nionplus3 | ^ note: 'r1' declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cell_optimize' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cell_optimize' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a band_stress_numerical.o band_stress_fd.o band_cell_optimize.o band_update_unitcell.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cell_optimize' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/cell_optimize' Making all in kbpp gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/kbpp' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/kbpp' Compiling cpsp_formatter_auto.F... Compiling borbs_formatter.F... Compiling kbpp_band.F... Compiling kbpp_band_orb.F... Compiling setup_kbpp_band.f... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) | 2 113 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). kbpp_band.F:368:23: 366 | call iwrite(2,psp_type,1) | 2 367 | call iwrite(2,version,1) 368 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band.F:371:23: 369 | call dwrite(2,unita,9) | 2 370 | call cwrite(2,atom,2) 371 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band.F:372:23: 369 | call dwrite(2,unita,9) | 2 ...... 372 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_band_local.F... kbpp_band.F:388:23: 369 | call dwrite(2,unita,9) | 2 ...... 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band_orb.F:240:23: 239 | call iwrite(2,version,1) | 2 240 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band_orb.F:245:23: 241 | call dwrite(2,unita,9) | 2 ...... 245 | call dwrite(2,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band_orb.F:246:23: 241 | call dwrite(2,unita,9) | 2 ...... 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_local_new.F... Compiling integrate_kbpp_band_nonlocal_new.F... Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... Compiling integrate_kbpp_band_stress_local.F... Compiling integrate_kbpp_band_stress_nonlocal.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) 106 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). kbpp_band_stress.F:110:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 2 ...... 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_band_stress.F:316:23: 315 | call iwrite(2,version,1) | 2 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... Compiling integrate_kbpp_band_stress_nonlocal_new.F... Compiling HGH_band_local.F... Compiling HGH_band_nonlocal.F... Compiling Tesseral_band.F... Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) | 2 ...... 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hghpp_band.F:374:23: 372 | call iwrite(2,psp_type,1) | 2 373 | call iwrite(2,version,1) 374 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghpp_band.F:377:23: 375 | call dwrite(2,unita,9) | 2 376 | call cwrite(2,atom,2) 377 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghpp_band.F:378:23: 375 | call dwrite(2,unita,9) | 2 ...... 378 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghpp_band.F:395:23: 375 | call dwrite(2,unita,9) | 2 ...... 395 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hghpp_band.F:472:25: 375 | call dwrite(2,unita,9) | 2 ...... 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling kbpp_e_band.F... Compiling integrate_kbpp_e_band_nonlocal.F... Compiling integrate_kbpp_e_band_nonlocal_new.F... Compiling integrate_kbpp_e_band_local.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band.F:126:49: 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) | 2 ...... 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band.F:386:23: 384 | call iwrite(2,psp_type,1) | 2 385 | call iwrite(2,version,1) 386 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band.F:389:23: 387 | call dwrite(2,unita,9) | 2 388 | call cwrite(2,atom,2) 389 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_e_band.F:390:23: 387 | call dwrite(2,unita,9) | 2 ...... 390 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_e_band.F:405:23: 387 | call dwrite(2,unita,9) | 2 ...... 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_e_band_local_new.F... Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... Compiling integrate_kbpp_e_band_stress_local.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) | 1 ...... 697 | call ycopy(nprj*ngx*ngy*ngz*4,0.0d0,0,vnl,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rkbpp_band.F:625:43: 625 | call Parallel_Vector_SumAll(4*ngsize,rho_sc_k) | 1 ...... 773 | call Parallel_Vector_SumAll(ngx*ngy*ngz*4*nprj,vnl) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rkbpp_band.F:108:27: 107 | call BRDCST(9+MSGINT,pspx,mitob(msglen),MASTER) | 2 108 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). rkbpp_band.F:341:22: 339 | call iwrite(2,psp_type,1) | 2 340 | call iwrite(2,version,1) 341 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rkbpp_band.F:344:22: 342 | call dwrite(2,unita,9) | 2 343 | call cwrite(2,atom,2) 344 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:345:22: 342 | call dwrite(2,unita,9) | 2 ...... 345 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:359:22: 342 | call dwrite(2,unita,9) | 2 ...... 359 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:363:22: 342 | call dwrite(2,unita,9) | 2 ...... 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling integrate_kbpp_e_band_stress_local_new.F... Compiling integrate_kbpp_e_band_stress_ray.F... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band_stress.F:118:49: 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) | 2 ...... 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbpp_e_band_stress.F:336:23: 335 | call iwrite(2,version,1) | 2 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbpp_e_band_stress_nonlocal.F... Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... rkbpp_band.F:854:72: 854 | return | ^ Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] rkbpp_band.F:791:25: 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/kbpp' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/kbpp' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a cpsp_formatter_auto.o borbs_formatter.o kbpp_band.o kbpp_band_orb.o setup_kbpp_band.o integrate_kbpp_band_local.o integrate_kbpp_band_nonlocal.o integrate_kbpp_band_orb.o kbpp_band_ray.o integrate_kbpp_band_ray.o integrate_kbpp_band_local_new.o integrate_kbpp_band_nonlocal_new.o cpsp_stress_formatter_auto.o kbpp_band_stress.o integrate_kbpp_band_stress_local.o integrate_kbpp_band_stress_nonlocal.o integrate_kbpp_band_stress_ray.o integrate_kbpp_band_stress_local_new.o integrate_kbpp_band_stress_nonlocal_new.o HGH_band_local.o HGH_band_nonlocal.o Tesseral_band.o Spherical_band.o hghpp_band.o rkbpp_band.o kbpp_e_band.o integrate_kbpp_e_band_nonlocal.o integrate_kbpp_e_band_nonlocal_new.o integrate_kbpp_e_band_local.o integrate_kbpp_e_band_local_new.o integrate_kbpp_e_band_ray.o kbpp_e_band_stress.o integrate_kbpp_e_band_stress_local.o integrate_kbpp_e_band_stress_local_new.o integrate_kbpp_e_band_stress_ray.o integrate_kbpp_e_band_stress_nonlocal.o integrate_kbpp_e_band_stress_nonlocal_new.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/kbpp' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/kbpp' Making all in makepsi gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/makepsi' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/makepsi' Compiling c_wvfnc_new.F... Compiling c_wvfnc_expander.F... Compiling c_wvfnc_adjust.F... Compiling c_v_wvfnc_new.F... c_wvfnc_new.F:188:20: 187 | call iwrite(6,version,1) | 2 188 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_new.F:197:20: 187 | call iwrite(6,version,1) | 2 ...... 197 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_new.F:219:24: 189 | call dwrite(6,unita,9) | 2 ...... 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_new.F:305:30: 189 | call dwrite(6,unita,9) | 2 ...... 305 | call dwrite(6,rz,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_new.F:307:30: 189 | call dwrite(6,unita,9) | 2 ...... 307 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_new.F:309:30: 189 | call dwrite(6,unita,9) | 2 ...... 309 | call dwrite(6,ry,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling pspw_reformat_c_wvfnc.F... c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) | 2 58 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_expander.F:66:19: 57 | call iread(5,version,1) | 2 ...... 66 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_expander.F:79:20: 78 | call iwrite(6,version,1) | 2 79 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_expander.F:82:20: 78 | call iwrite(6,version,1) | 2 ...... 82 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_expander.F:111:23: 59 | call dread(5,unita,9) | 2 ...... 111 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_expander.F:118:24: 80 | call dwrite(6,unita,9) | 2 ...... 118 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_expander.F:127:23: 59 | call dread(5,unita,9) | 2 ...... 127 | call dread(5,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_expander.F:128:24: 80 | call dwrite(6,unita,9) | 2 ...... 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_v_wvfnc_new.F:56:20: 55 | call iwrite(6,version,1) | 2 56 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_v_wvfnc_new.F:64:20: 55 | call iwrite(6,version,1) | 2 ...... 64 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_v_wvfnc_new.F:74:24: 57 | call dwrite(6,unita,9) | 2 ...... 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) | 2 169 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:172:19: 168 | call iread(5,version,1) | 2 ...... 172 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:179:20: 178 | call iwrite(6,version,1) | 2 179 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:182:20: 178 | call iwrite(6,version,1) | 2 ...... 182 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:227:22: 168 | call iread(5,version,1) | 2 ...... 227 | call iread(3,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:230:22: 168 | call iread(5,version,1) | 2 ...... 230 | call iread(3,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:248:28: 170 | call dread(5,unita,9) | 2 ...... 248 | call dread(5,dcpl_mb(cfull_indx),2*nfft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_adjust.F:310:26: 180 | call dwrite(6,unita,9) | 2 ...... 310 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_adjust.F:463:19: 168 | call iread(5,version,1) | 2 ...... 463 | call iread(4,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:466:19: 168 | call iread(5,version,1) | 2 ...... 466 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:419:19: 168 | call iread(5,version,1) | 2 ...... 419 | call iread(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:422:19: 168 | call iread(5,version,1) | 2 ...... 422 | call iread(2,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:53:19: 52 | call iread(5,version,1) | 2 53 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:56:19: 52 | call iread(5,version,1) | 2 ...... 56 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:70:20: 69 | call iwrite(6,version,1) | 2 70 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:73:20: 69 | call iwrite(6,version,1) | 2 ...... 73 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:121:24: 54 | call dread(5,unita,9) | 2 ...... 121 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_reformat_c_wvfnc.F:125:24: 71 | call dwrite(6,unita,9) | 2 ...... 125 | call dwrite(6,dcpl_mb(cfull_out(1)),2*nfft3d_out) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_reformat_c_wvfnc.F:200:19: 52 | call iread(5,version,1) | 2 ...... 200 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:203:19: 52 | call iread(5,version,1) | 2 ...... 203 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:217:20: 69 | call iwrite(6,version,1) | 2 ...... 217 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:220:20: 69 | call iwrite(6,version,1) | 2 ...... 220 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:348:19: 52 | call iread(5,version,1) | 2 ...... 348 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:351:19: 52 | call iread(5,version,1) | 2 ...... 351 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:365:20: 69 | call iwrite(6,version,1) | 2 ...... 365 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:368:20: 69 | call iwrite(6,version,1) | 2 ...... 368 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/makepsi' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/makepsi' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a c_wvfnc_new.o c_wvfnc_expander.o c_wvfnc_adjust.o c_v_wvfnc_new.o pspw_reformat_c_wvfnc.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/makepsi' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/makepsi' Making all in lib gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib' Making all in cpsp gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/cpsp' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/cpsp' Compiling cpsp.F... Compiling cpsp_relativistic.F... Compiling cpsp_projector.F... Compiling cpsp_stress.F... Compiling c_semicore.F... Compiling c_semicore_force.F... cpsp_relativistic.F:542:22: 335 | > orb2, npack1) | 2 ...... 542 | > dbl_mb(psi2_shift), npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:584:48: 294 | call C3dB_Vector_SumAll((2*nproj),dcpl_mb(zsw1u(1))) | 2 ...... 584 | call C3dB_Vector_Sumall(3*(nn),dbl_mb(sum(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:1168:34: 512 | > dbl_mb(psi1_shift), | 2 ...... 1168 | > psi1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsp_relativistic.F:1394:15: 556 | > dbl_mb(psi_shift), | 2 ...... 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsp_stress.F:587:22: 586 | call iread(5,version,1) | 2 587 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp_stress.F:615:49: 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_semicore.F:459:32: 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) | 2 ...... 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) | 2 1953 | call iread(5,version,1) 1954 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:1957:22: 1955 | call dread(5,unita,9) | 2 1956 | call cread(5,atom,2) 1957 | call dread(5,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:1958:22: 1955 | call dread(5,unita,9) | 2 ...... 1958 | call dread(5,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:1967:24: 1952 | call iread(5,psp_type,1) | 2 ...... 1967 | call iread(5,n_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:1968:24: 1952 | call iread(5,psp_type,1) | 2 ...... 1968 | call iread(5,l_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:1969:24: 1952 | call iread(5,psp_type,1) | 2 ...... 1969 | call iread(5,m_projector,nprj) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:1982:22: 1955 | call dread(5,unita,9) | 2 ...... 1982 | call dread(5,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:2022:49: 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 2022 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:2034:48: 2024 | call Parallel_Brdcst_values(MASTER,msglen,unita) | 2 ...... 2034 | call Parallel_Brdcst_values(MASTER,msglen,amass) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:2036:48: 2024 | call Parallel_Brdcst_values(MASTER,msglen,unita) | 2 ...... 2036 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:2048:49: 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 2048 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:2049:49: 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 2049 | call Parallel_Brdcst_ivalues(MASTER,msglen,l_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:2050:49: 2011 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 2050 | call Parallel_Brdcst_ivalues(MASTER,msglen,m_projector) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:2061:48: 2024 | call Parallel_Brdcst_values(MASTER,msglen,unita) | 2 ...... 2061 | call Parallel_Brdcst_values(MASTER,msglen,rcore) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cpsp.F:113:37: 113 | call ycopy(npsp*npack0,0.0d0,0,dbl_mb(vl(1)),1) | 1 ...... 1390 | call ycopy(2*nn*nprj,0.0d0,0,zsw2,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:857:48: 771 | call C3dB_Vector_Sumall((3*ne(1)),dbl_mb(sum(1))) | 2 ...... 857 | call C3dB_Vector_SumAll((2*nn*nproj),dcpl_mb(zsw1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsp.F:964:32: 964 | call yaxpy(3*nion,1.0d0,dbl_mb(ftmp(1)),1,fion,1) | 1 ...... 1402 | call yaxpy(2*nn,G(nb,na,la),zsw1(1,a),1,zsw2(1,b),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:964:50: 964 | call yaxpy(3*nion,1.0d0,dbl_mb(ftmp(1)),1,fion,1) | 1 ...... 1402 | call yaxpy(2*nn,G(nb,na,la),zsw1(1,a),1,zsw2(1,b),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:1566:23: 884 | > dbl_mb(psi2_shift), npack1) | 2 ...... 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsp_relativistic.F:570:72: 570 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:383:25: 383 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[0]' was declared here cpsp_relativistic.F:571:72: 571 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:383:25: 383 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[1]' was declared here cpsp_relativistic.F:572:72: 572 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:383:25: 383 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[2]' was declared here cpsp_stress.F:249:56: 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift | ^ Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:837:72: 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:650:25: 650 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[0]' was declared here cpsp_relativistic.F:838:72: 838 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:650:25: 650 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[1]' was declared here cpsp_relativistic.F:839:72: 839 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] cpsp_relativistic.F:650:25: 650 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[2]' was declared here cpsp.F:734:72: 734 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:639:25: 639 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[0]' was declared here cpsp.F:735:72: 735 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:639:25: 639 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[1]' was declared here cpsp.F:736:72: 736 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:639:25: 639 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[2]' was declared here cpsp.F:938:72: 938 | occ_shift = occ_shift+1 | ^ Warning: 'occ_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:643:31: 643 | integer occ_tag,occ_shift,occ1_shift | ^ note: 'occ_shift' was declared here cpsp.F:1104:72: 1104 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:1009:25: 1009 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[0]' was declared here cpsp.F:1105:72: 1105 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:1009:25: 1009 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[1]' was declared here cpsp.F:1106:72: 1106 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:1009:25: 1009 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[2]' was declared here cpsp.F:1308:72: 1308 | occ_shift = occ_shift+1 | ^ Warning: 'occ_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:1013:31: 1013 | integer occ_tag,occ_shift,occ1_shift | ^ note: 'occ_shift' was declared here cpsp.F:1814:72: 1814 | occ_shift = occ_shift+1 | ^ Warning: 'occ_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:1609:43: 1609 | integer occ1_tag,occ1_shift,occ_shift | ^ note: 'occ_shift' was declared here gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/cpsp' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/cpsp' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a cpsp.o cpsp_relativistic.o cpsp_projector.o cpsp_stress.o c_semicore.o c_semicore_force.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/cpsp' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/cpsp' Making all in ke gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/ke' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/ke' Compiling cke.F... cke.F:236:23: 161 | > dbl_mb(shift1),dbl_mb(shift2)) | 2 ...... 236 | > orb1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cke.F:237:23: 161 | > dbl_mb(shift1),dbl_mb(shift2)) | 2 ...... 237 | > orb2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cke.F:559:72: 559 | if (.not. value) call errquit('out of stack memory',0) | 1 Warning: Missing actual argument for argument '_formal_11' at (1) cke.F:566:30: 460 | call Cram_cc_dot(nbq,dbl_mb(psi_shift), | 2 ...... 566 | call Cram_cc_dot(nbq,psi(1,n),psi(1,n),x) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cke.F:594:72: 594 | if (.not. value) call errquit('error popping stack memory',0) | 1 Warning: Missing actual argument for argument '_formal_11' at (1) gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/ke' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/ke' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a cke.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/ke' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/ke' Making all in coulomb gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/coulomb' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/coulomb' Compiling c_coulomb.F... Compiling c_coulomb_screened.F... c_coulomb_screened.F:190:32: 165 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) | 2 ...... 190 | call ycopy(nfft3d,0.0d0,0,dbl_mb(glr(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). c_coulomb_screened.F:577:24: 165 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) | 2 ...... 577 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_coulomb_screened.F:609:27: 259 | call C3dB_rc_fft3f(1,dcpl_mb(gk(1))) | 2 ...... 609 | call C3dB_rc_fft3f(1,dbl_mb(gr(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/coulomb' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/coulomb' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a c_coulomb.o c_coulomb_screened.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/coulomb' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/coulomb' Making all in electron gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/electron' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/electron' Compiling c_electron.F... Compiling cpsi_H.F... cpsi_H.F:173:31: 173 | > dbl_mb(Hpsi_shift)) | 1 ...... 454 | > Horb_k) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_H.F:326:29: 148 | > call C3dB_bb_Sum2(1,dbl_mb(Hpsir_shift),dcpl_mb(vpsi(1))) | 2 ...... 326 | > call C3dB_bb_Sum2(1,dcpl_mb(Horb_r(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_H.F:553:31: 437 | > orb_r, | 2 ...... 553 | > dbl_mb(psi_shift), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_H.F:148:72: 148 | > call C3dB_bb_Sum2(1,dbl_mb(Hpsir_shift),dcpl_mb(vpsi(1))) | ^ Warning: 'hpsir_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsi_H.F:33:46: 33 | integer psi_shift,Hpsi_shift,Hpsir_shift,nshift1,nshift2 | ^ note: 'hpsir_shift' was declared here cpsi_H.F:283:72: 283 | call ycopy(2*nfft3d,0.0d0,0,dbl_mb(Horb_r(1)),1) | ^ Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] cpsi_H.F:246:31: 246 | integer vpsi(2),Horb_r(2) | ^ note: 'horb_r' declared here c_electron.F:1893:25: 1765 | call Cram_c_Copy(nb,dbl_mb(shiftk),dbl_mb(shiftr)) | 2 ...... 1893 | call Cram_c_Copy(0,dcpl_mb(tmp1(1)),dng) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:1893:42: 1765 | call Cram_c_Copy(nb,dbl_mb(shiftk),dbl_mb(shiftr)) | 2 ...... 1893 | call Cram_c_Copy(0,dcpl_mb(tmp1(1)),dng) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:1902:35: 1874 | call C3dB_r_SMul1(1,scal2,dn) | 2 ...... 1902 | call C3dB_r_SMul1(1,0.5d0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:320:28: 320 | call Cram_c_unpack(nb,dcpl_mb(tmp_r(1))) | 1 ...... 1767 | call Cram_c_unpack(nb, dbl_mb(shiftr)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:321:31: 321 | call C3dB_cr_pfft3b(1,nb,dcpl_mb(tmp_r(1))) | 1 ...... 1769 | call C3dB_cr_pfft3b(1,nb,dbl_mb(shiftr)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:328:20: 328 | > orb, | 1 ...... 1538 | > dbl_mb(psik_shift), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:329:20: 329 | > dcpl_mb(tmp_r(1)), | 1 ...... 1539 | > dbl_mb(psir_shift), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:330:20: 330 | > Horb) | 1 ...... 1540 | > dbl_mb(hpsi_shift)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:331:36: 331 | call Cram_c_SMul1(nb,(-1.0d0),Horb) | 1 ...... 1545 | call Cram_c_SMul1(nb,(-1.0d0),dbl_mb(hpsi_shift)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:377:72: 377 | > dte) | 1 Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) c_electron.F:377:72: 377 | > dte) | 1 Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) c_electron.F:377:72: 377 | > dte) | 1 Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) c_electron.F:1352:72: 1352 | call print_hml_tmp(ne(1),dbl_mb(hml_shift)) | 1 Warning: Type mismatch in argument 'a' at (1); passed REAL(8) to COMPLEX(8) c_electron.F:2111:26: 1829 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) | 2 ...... 2111 | call ycopy(4*nfft3d,dcpl_mb(vall(1)),1,vall_out,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_electron.F:2111:45: 1829 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) | 2 ...... 2111 | call ycopy(4*nfft3d,dcpl_mb(vall(1)),1,vall_out,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/electron' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/electron' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a c_electron.o cpsi_H.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/electron' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/electron' Making all in psi gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/psi' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/psi' Compiling cpsi.F... Compiling c_geodesic.F... Compiling c_geodesic2.F... Compiling cpsi_lmbda.F... Compiling cpsi_lmbda2.F... Compiling cpsi_KS.F... Compiling BGrsm.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) cpsi_lmbda2.F:85:72: 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) Compiling cpsi_spin2.F... Compiling c_check.F... Compiling cpsi_read.F... Compiling cpsi_write.F... Compiling crho_read.F... Compiling crho_write.F... Compiling cpsi_new.F... crho_read.F:87:25: 86 | call iread(5,version,1) | 2 87 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) crho_read.F:110:56: 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) crho_write.F:90:26: 89 | call iwrite(6,version,1) | 2 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_cpsi_new.F... cpsi_read.F:102:22: 101 | call iread(5,version,1) | 2 102 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:105:22: 101 | call iread(5,version,1) | 2 ...... 105 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:115:56: 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 114 | msglen = 3 115 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:121:56: 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 121 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:272:48: 209 | call cpsi_data_add(psi2_tag,nbq,q,dcpl_mb(tmp2(1))) | 2 ...... 272 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_read.F:403:22: 101 | call iread(5,version,1) | 2 ...... 403 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:406:22: 101 | call iread(5,version,1) | 2 ...... 406 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:415:56: 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 415 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:421:56: 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... 421 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:649:22: 101 | call iread(5,version,1) | 2 ...... 649 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:652:22: 101 | call iread(5,version,1) | 2 ...... 652 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:662:49: 660 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 661 | msglen = 3 662 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:668:49: 660 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) | 2 ...... 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). BGrsm.F:138:23: 83 | call ycopy(nsize,0.0d0,0,A,1) | 2 ...... 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_write.F:108:26: 107 | call iwrite(6,version,1) | 2 108 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:117:26: 107 | call iwrite(6,version,1) | 2 ...... 117 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:310:26: 107 | call iwrite(6,version,1) | 2 ...... 310 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:319:26: 107 | call iwrite(6,version,1) | 2 ...... 319 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:449:23: 107 | call iwrite(6,version,1) | 2 ...... 449 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:458:23: 107 | call iwrite(6,version,1) | 2 ...... 458 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:462:24: 107 | call iwrite(6,version,1) | 2 ...... 462 | call iwrite(37,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:465:24: 107 | call iwrite(6,version,1) | 2 ...... 465 | call iwrite(37,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:589:23: 107 | call iwrite(6,version,1) | 2 ...... 589 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:598:23: 107 | call iwrite(6,version,1) | 2 ...... 598 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) | 2 ...... 928 | > Ynew(1+(nb-1)*nbshift)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_geodesic.F:1018:25: 805 | > dbl_mb(tGshift),npack1, | 2 ...... 1018 | > tG(1+(nb-1)*nbshift),npack1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_geodesic.F:1507:30: 392 | > dbl_mb(vtshift), | 2 ...... 1507 | > dcpl_mb(Bdag), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_geodesic.F:1523:30: 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), | 2 ...... 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling v_cpsi_read.F... c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB | ^ Warning: 'denergy' is used uninitialized [-Wuninitialized] c_geodesic.F:1594:21: 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^ note: 'denergy' was declared here Compiling v_cpsi_write.F... Compiling c_rho_symmetrizer.F... v_cpsi_read.F:90:22: 89 | call iread(5,version,1) | 2 90 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:93:22: 89 | call iread(5,version,1) | 2 ...... 93 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:103:49: 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 102 | msglen = 3 103 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:109:49: 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 109 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_read.F:203:50: 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) | 2 ...... 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling cpsi_printeigall.F... v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) | 2 92 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_cpsi_write.F:101:23: 91 | call iwrite(6,version,1) | 2 ...... 101 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) | 2 3325 | call Cram_c_Copy(nb,dbl_mb(psi1_shift+(j-1)*nshift), 3326 | > dbl_mb(psi1_shift+(i-1)*nshift)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_KS.F:3327:33: 3323 | call Cram_c_Copy(nb,dbl_mb(psi1_shift+(i-1)*nshift), | 2 ...... 3327 | call Cram_c_Copy(nb,dcpl_mb(r1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_KS.F:3049:29: 2743 | call Cram_cc_dot(nb,dcpl_mb(g(1)),dcpl_mb(g(1)),sum) | 2 ...... 3049 | call Cram_cc_dot(nb,dbl_mb(psi_ptr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_KS.F:3084:31: 3066 | call Cram_cc_daxpy(nb,e0,dbl_mb(psi_ptr),dcpl_mb(r1(1))) | 2 ...... 3084 | > dcpl_mb(t0(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_KS.F:3241:25: 3066 | call Cram_cc_daxpy(nb,e0,dbl_mb(psi_ptr),dcpl_mb(r1(1))) | 2 ...... 3241 | > dbl_mb(psi_ptr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_KS.F:1728:72: 1728 | > dbl_mb(psi_ptr)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:1733:20: 1733 | > dbl_mb(psi_ptr), | 1 ...... 2743 | call Cram_cc_dot(nb,dcpl_mb(g(1)),dcpl_mb(g(1)),sum) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_KS.F:1748:36: 1748 | call Cram_c_SMul1(nb,sum,dbl_mb(psi_ptr)) | 1 ...... 2745 | call Cram_c_SMul1(nb,sum,dcpl_mb(g(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_KS.F:1622:72: 1622 | > dbl_mb(psi1_shift+(i-1)*nshift)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:1202:24: 1202 | > tau_t) | 1 ...... 3238 | > dbl_mb(psi_ptr)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_KS.F:542:72: 542 | > call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:618:72: 618 | > call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:707:72: 707 | call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:2679:72: 2679 | call cpsi_project_out_virtual1(nb,ii,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) cpsi_KS.F:2700:72: 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) | 1 Warning: More actual than formal arguments in procedure call at (1) cpsi.F:4070:33: 203 | > dbl_mb(rho1(1)),1) | 2 ...... 4070 | call ycopy(2*isize,0.0d0,0,H,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi.F:4247:45: 4155 | call K1dB_Vector_SumAll(2*isize,H) | 2 ...... 4247 | call K1dB_Vector_SumAll(ne(1)+ne(2),dbl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi.F:4325:50: 3204 | > mt_log,1,psi_nogrid)) | 2 ...... 4325 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/psi' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/psi' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a cpsi.o c_geodesic.o c_geodesic2.o cpsi_lmbda.o cpsi_lmbda2.o cpsi_KS.o BGrsm.o cpsi_spin2.o c_check.o cpsi_read.o cpsi_write.o crho_read.o crho_write.o cpsi_new.o v_cpsi_new.o v_cpsi_read.o v_cpsi_write.o c_rho_symmetrizer.o cpsi_printeigall.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/psi' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/psi' Making all in hfx gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/hfx' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/hfx' Compiling band_hfx.F... band_hfx.F:53:37: 41 | if (.not.btdb_get(rtdb,'band:HFX',mt_log,1,hfx_on)) | 2 ...... 53 | > mt_dbl,1,rcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). band_hfx.F:357:72: 357 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:357:72: 357 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'hpsi_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:373:72: 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:373:72: 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:373:72: 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:373:72: 373 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:424:72: 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:424:72: 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:424:72: 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:424:72: 424 | > dbl_mb(cpsi_data_get_chnk(Hpsi_rep1_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:469:72: 469 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:469:72: 469 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:469:72: 469 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:498:72: 498 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:498:72: 498 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb1))) | 1 Warning: Type mismatch in argument 'hpsi_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:515:72: 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:515:72: 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'psi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:515:72: 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi1_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:515:72: 515 | > dbl_mb(cpsi_data_get_chnk(Hpsi_r_tag,nb2))) | 1 Warning: Type mismatch in argument 'hpsi2_r' at (1); passed REAL(8) to COMPLEX(8) band_hfx.F:588:37: 309 | call ycopy(4*nbrillq_max,0.0d0,0,dbl_mb(kw_rep1(1)),1) | 2 ...... 588 | call ycopy(2*nfft3d,0.0d0,0,Horb_r,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_hfx.F:599:72: 599 | > orb_r,Horb_r) | 1 Warning: Type mismatch in argument 'psi1_r' at (1); passed REAL(8) to COMPLEX(8) gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/hfx' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/hfx' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a band_hfx.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/hfx' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/hfx' Making all in Grsm_list gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/Grsm_list' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/Grsm_list' Compiling band_Grsm_list.F... Compiling band_lmbfgs.F... band_lmbfgs.F:86:32: 30 | call yscal(ngras,(-1.0d0),g,1) | 2 ...... 86 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_lmbfgs.F:88:40: 31 | call band_Grsm_list_store(2*m-1,g) | 2 ...... 88 | call band_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_lmbfgs.F:100:25: 95 | > dbl_mb(ss(1)),npack1, | 2 ...... 100 | > s,npack1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_lmbfgs.F:103:35: 85 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 103 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_lmbfgs.F:103:51: 85 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) | 2 ...... 103 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/Grsm_list' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/Grsm_list' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a band_Grsm_list.o band_lmbfgs.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/Grsm_list' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/Grsm_list' Making all in borbs gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/borbs' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/borbs' Compiling borbs.F... Compiling borb_projector.F... borbs.F:447:22: 446 | call iread(5,version,1) | 2 447 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) borbs.F:452:22: 448 | call dread(5,unita,9) | 2 ...... 452 | call dread(5,rcut,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) borbs.F:453:22: 448 | call dread(5,unita,9) | 2 ...... 453 | call dread(5,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) borbs.F:494:49: 483 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 494 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) borbs.F:501:49: 483 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) | 2 ...... 501 | call Parallel_Brdcst_ivalues(MASTER,msglen,iatom) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) borbs.F:509:48: 496 | call Parallel_Brdcst_values(MASTER,msglen,unita) | 2 ...... 509 | call Parallel_Brdcst_values(MASTER,msglen,rcut) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) borbs.F:510:48: 496 | call Parallel_Brdcst_values(MASTER,msglen,unita) | 2 ...... 510 | call Parallel_Brdcst_values(MASTER,msglen,lmbda) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) borbs.F:612:72: 612 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/borbs' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/borbs' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a borbs.o borb_projector.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/borbs' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib/borbs' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/lib' Making all in dplot gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/dplot' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/dplot' Compiling band_dplot_input.F... Compiling band_dplot.F... Compiling band_dplot_iteration.F... band_dplot_input.F:304:42: 82 | value = rtdb_put(rtdb,'band_dplot:count',mt_int,1,count) | 2 ...... 304 | > mt_dbl,3,o) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). band_dplot.F:661:49: 626 | call K1dB_Vector_SumAll(nfft3d,dbl_mb(rho(1))) | 2 ...... 661 | call K1dB_Vector_SumAll(2*nfft3d,dcpl_mb(orb(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_dplot.F:1018:30: 433 | if (btdb_get(rtdb,'band_dplot:3d_grid:nx',mt_int,1,i)) | 2 ...... 1018 | > mt_dbl,1,position_tolerance)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). band_dplot.F:895:30: 895 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) | 1 ...... 1765 | call ycopy(2*nfft3d,orb,1,dcpl_mb(tmp2(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_dplot.F:895:38: 895 | call ycopy(ispin*nfft3d,0.0d0,0,dn,1) | 1 ...... 1765 | call ycopy(2*nfft3d,orb,1,dcpl_mb(tmp2(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). band_dplot.F:928:36: 928 | call yscal(ispin*nfft3d,scal2,dn,1) | 1 ...... 1766 | call yscal(2*nfft3d,scal1,dcpl_mb(tmp2(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/dplot' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/dplot' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a band_dplot_input.o band_dplot.o band_dplot_iteration.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/dplot' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/dplot' Making all in analysis gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis' Making all in APC gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis/APC' Compiling band_analysis.F... Compiling orb_pop_borb.F... gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then | 2 ...... 161 | > dbl_mb(b0(1)+(k-1)*6))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). band_analysis.F:312:44: 310 | call ycopy(nemax,0.0d0,0,dbl_mb(eig(1)),1) | 2 311 | call ycopy(nemax,0.0d0,0,dbl_mb(sum(1)),1) 312 | call ycopy(2*36*nion*nemax,0.0d0,0,dcpl_mb(a(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_analysis.F:333:49: 331 | call K1dB_Vector_SumAll(nemax,dbl_mb(eig(1))) | 2 332 | call K1dB_Vector_SumAll(nemax,dbl_mb(sum(1))) 333 | call K1dB_Vector_SumAll(2*36*nion*nemax,dcpl_mb(a(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling band_APC.F... Compiling band_atom_Efield.F... band_APC.F:55:52: 51 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) | 2 ...... 55 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). band_analysis.F:341:63: 341 | WRITE(luout,1510) N,SPN(SPIN),dbl_mb(sum_shift+N-1), | ^ Warning: 'sum_shift' may be used uninitialized [-Wmaybe-uninitialized] band_analysis.F:52:31: 52 | integer A_shift,sum_shift,psi_shift,eig_shift | ^ note: 'sum_shift' was declared here gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis/APC' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis/APC' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a band_APC.o band_atom_Efield.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis/APC' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis/APC' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a band_analysis.o orb_pop_borb.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band/analysis' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a band_input.o task_band.o band_energy.o band_noit_energy.o band_gradient.o band_stress.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libband.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/band' Making all in ofpw gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw' Making all in minimizer gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/minimizer' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... Compiling task_ofpw.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... Compiling ofpw_cgminimize.F... ofpw_minimizer.F:503:25: 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) | 2 ...... 503 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ofpw_minimizer.F:514:25: 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) | 2 ...... 514 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) ofpw_minimizer.F:517:25: 500 | value = btdb_put(rtdb,'ofpw:energy',mt_dbl,1,EV) | 2 ...... 517 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ofpw_minimizer.F:508:72: 508 | > 3*nion,dbl_mb(fion(1))) | ^ Warning: 'nion' may be used uninitialized [-Wmaybe-uninitialized] ofpw_minimizer.F:63:25: 63 | integer i,k,ia,nion,minimizer,mapping,mapping1d | ^ note: 'nion' was declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/minimizer' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/minimizer' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a ofpw_minimizer.o ofpw_cgsd_energy.o ofpw_cgminimize.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/minimizer' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/minimizer' Making all in cpsd gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/cpsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/cpsd' Compiling ofpwsd.F... Compiling inner_loop_ofpw.F... Compiling chi_lmbda.f... inner_loop_ofpw.F:160:32: 141 | call ycopy(2*npack0,0.0d0,0,dcpl_mb(vl(1)),1) | 2 ...... 160 | call ycopy(n2ft3d,0.0d0,0,dbl_mb(v_wgc(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). inner_loop_ofpw.F:196:34: 141 | call ycopy(2*npack0,0.0d0,0,dcpl_mb(vl(1)),1) | 2 ...... 196 | call ycopy(2*npack1*ispin,psi2,1,psi1,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_ofpw.F:238:44: 211 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... 238 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_ofpw.F:249:36: 234 | call D3dB_r_SMul(1,scal1,dbl_mb(rho(1)),dcpl_mb(tmp1(1))) | 2 ...... 249 | call D3dB_r_SMul(1,0.5d0,dcpl_mb(tmp1(1)),dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_ofpw.F:255:27: 233 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) | 2 ...... 255 | > dcpl_mb(tmp1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop_ofpw.F:160:72: 160 | call ycopy(n2ft3d,0.0d0,0,dbl_mb(v_wgc(1)),1) | ^ Warning: 'v_wgc' may be used uninitialized [-Wmaybe-uninitialized] inner_loop_ofpw.F:70:61: 70 | integer xcp(2),xce(2),dnall(2),v_tf(2),e_tf(2),v_wgc(2) | ^ note: 'v_wgc' declared here inner_loop_ofpw.F:141:72: 141 | call ycopy(2*npack0,0.0d0,0,dcpl_mb(vl(1)),1) | ^ Warning: 'vl' may be used uninitialized [-Wmaybe-uninitialized] inner_loop_ofpw.F:67:19: 67 | integer vl(2),vc(2),dng(2) | ^ note: 'vl' declared here gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/cpsd' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/cpsd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a ofpwsd.o inner_loop_ofpw.o chi_lmbda.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/cpsd' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/cpsd' Making all in lib gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib' Making all in chi gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/chi' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/chi' Compiling chi_read.F... Compiling chi_write.F... Compiling chi_new.F... chi_read.F:73:22: 72 | call iread(5,version,1) | 2 73 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_read.F:76:22: 72 | call iread(5,version,1) | 2 ...... 76 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_read.F:84:49: 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 83 | msglen = 3 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_read.F:90:49: 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) | 2 ...... 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling chi_expander.F... chi_write.F:86:23: 85 | call iwrite(6,version,1) | 2 86 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_write.F:89:23: 85 | call iwrite(6,version,1) | 2 ...... 89 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) | 2 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:63:19: 59 | call iread(5,version,1) | 2 ...... 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:72:20: 71 | call iwrite(6,version,1) | 2 72 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:75:20: 71 | call iwrite(6,version,1) | 2 ...... 75 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:100:23: 61 | call dread(5,unita,9) | 2 ...... 100 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). chi_expander.F:106:24: 73 | call dwrite(6,unita,9) | 2 ...... 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/chi' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/chi' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a chi_read.o chi_write.o chi_new.o chi_expander.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/chi' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/chi' Making all in electron gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/electron' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/electron' Compiling chi_H.F... Compiling chi_Hv4.F... gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/electron' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/electron' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a chi_H.o chi_Hv4.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/electron' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/electron' Making all in ke gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/ke' Compiling v_thomasfermi.F... gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/ke' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a v_thomasfermi.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/ke' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/ke' Making all in WGC gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/WGC' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/WGC' Compiling wgc.F... wgc.F:345:51: 230 | call D3dB_rr_Sum(1,dn,dn(1+n2ft3d*(ispin-1)),dbl_mb(rho1(1))) | 2 ...... 345 | call D3dB_rr_Sum(1,dn,dn(1+n2ft3d*(ispin-1)),dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wgc.F:346:33: 231 | call D3dB_r_notZero_Ends(1,dbl_mb(rho1(1))) | 2 ...... 346 | call D3dB_r_notZero_Ends(1,dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wgc.F:347:37: 232 | call D3dB_r_Power1(1,wgc_tune1,dbl_mb(rho1(1))) | 2 ...... 347 | call D3dB_r_Power1(1,wgc_tune1,dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wgc.F:348:30: 233 | call D3dB_r_Zero_Ends(1,dbl_mb(rho1(1))) | 2 ...... 348 | call D3dB_r_Zero_Ends(1,dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wgc.F:350:30: 235 | call D3dB_rc_pfft3f(1,0,dbl_mb(rho1(1))) | 2 ...... 350 | call D3dB_rc_pfft3f(1,0,dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wgc.F:351:25: 236 | call Pack_c_pack(0,dbl_mb(rho1(1))) | 2 ...... 351 | call Pack_c_pack(0,dcpl_mb(rho1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/WGC' gmake[5]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/WGC' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a wgc.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a gmake[5]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/WGC' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib/WGC' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib' gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw/lib' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a ofpw_energy.o task_ofpw.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libofpw.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw/ofpw' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw' USE_OPENMP undefined USE_OPENMP undefined Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpw.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpw.a nwpw_input.o nwpw_default.o nwpw_vectors_input.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpw.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpw.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpw.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwpw' Making libraries in fft gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft' Making all in pfft1.0 gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0' Making all in fftpack gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/fftpack' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/fftpack' Compiling dcfftb.F... Compiling scfftb.F... Compiling dcfftf.F... Compiling scfftf.F... Compiling dcffti.F... Compiling scffti.F... Compiling dcftb1.F... Compiling scftb1.F... Compiling dcftf1.F... Compiling scftf1.F... Compiling dcfti1.F... Compiling scfti1.F... Compiling dpssb.F... Compiling spssb.F... Compiling dpssb2.F... dcfti1.F:19:72: 19 | if (j.gt.4) ntry = ntry + 2 | ^ Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] dcfti1.F:18:22: 18 | if (j.le.4) ntry = ntryh(j) | ^ note: 'ntry' was declared here Compiling spssb2.F... scfti1.F:14:72: 14 | 103 ntry = ntry+2 | ^ Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] scfti1.F:12:10: 12 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here dpssb2.F:25:41: 20 | do 103 i=2,ido,2 | 2 ...... 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb2.F:26:43: 20 | do 103 i=2,ido,2 | 2 ...... 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dpssb3.F... Compiling spssb3.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 | 2 ...... 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb3.F:47:43: 33 | do 103 i=2,ido,2 | 2 ...... 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb3.F:48:41: 33 | do 103 i=2,ido,2 | 2 ...... 48 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb3.F:49:43: 33 | do 103 i=2,ido,2 | 2 ...... 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dpssb4.F... Compiling spssb4.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 | 2 ...... 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:52:41: 34 | do 103 i=2,ido,2 | 2 ...... 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:53:43: 34 | do 103 i=2,ido,2 | 2 ...... 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:54:41: 34 | do 103 i=2,ido,2 | 2 ...... 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:55:43: 34 | do 103 i=2,ido,2 | 2 ...... 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb4.F:56:41: 34 | do 103 i=2,ido,2 | 2 ...... 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dpssb5.F... Compiling spssb5.F... Compiling dpssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 | 2 ...... 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:82:41: 54 | do 103 i=2,ido,2 | 2 ...... 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:83:43: 54 | do 103 i=2,ido,2 | 2 ...... 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:84:41: 54 | do 103 i=2,ido,2 | 2 ...... 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:85:43: 54 | do 103 i=2,ido,2 | 2 ...... 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:86:41: 54 | do 103 i=2,ido,2 | 2 ...... 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:87:43: 54 | do 103 i=2,ido,2 | 2 ...... 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssb5.F:88:41: 54 | do 103 i=2,ido,2 | 2 ...... 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf.F... Compiling dpssf2.F... Compiling spssf2.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 | 2 ...... 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf2.F:26:43: 20 | do 103 i=2,ido,2 | 2 ...... 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dpssf3.F... Compiling spssf3.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 | 2 ...... 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf3.F:45:43: 31 | do 103 i=2,ido,2 | 2 ...... 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf3.F:46:41: 31 | do 103 i=2,ido,2 | 2 ...... 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf3.F:47:43: 31 | do 103 i=2,ido,2 | 2 ...... 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dpssf4.F... Compiling spssf4.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 | 2 ...... 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:52:41: 34 | do 103 i=2,ido,2 | 2 ...... 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:53:43: 34 | do 103 i=2,ido,2 | 2 ...... 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:54:41: 34 | do 103 i=2,ido,2 | 2 ...... 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:55:43: 34 | do 103 i=2,ido,2 | 2 ...... 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf4.F:56:41: 34 | do 103 i=2,ido,2 | 2 ...... 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dpssf5.F... Compiling spssf5.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 | 2 ...... 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:77:41: 49 | do 103 i=2,ido,2 | 2 ...... 77 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:78:43: 49 | do 103 i=2,ido,2 | 2 ...... 78 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:79:41: 49 | do 103 i=2,ido,2 | 2 ...... 79 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:80:43: 49 | do 103 i=2,ido,2 | 2 ...... 80 | ch(i-1,k,4) = wa3(i-1)*dr4+wa3(i)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:81:41: 49 | do 103 i=2,ido,2 | 2 ...... 81 | ch(i,k,4) = wa3(i-1)*di4-wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:82:43: 49 | do 103 i=2,ido,2 | 2 ...... 82 | ch(i-1,k,5) = wa4(i-1)*dr5+wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dpssf5.F:83:41: 49 | do 103 i=2,ido,2 | 2 ...... 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling drfftb.F... Compiling srfftb.F... Compiling drfftf.F... Compiling srfftf.F... Compiling drffti.F... Compiling srffti.F... Compiling drftb1.F... Compiling srftb1.F... Compiling drftf1.F... Compiling srftf1.F... Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 | 2 ...... 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb2.F:34:46: 28 | do i = 1, (ido - 1)/2 | 2 ...... 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradb3.F... Compiling sradb3.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) | 2 ...... 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb3.F:47:46: 33 | do i = 1, ((ido - 1)/2) | 2 ...... 47 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb3.F:48:44: 33 | do i = 1, ((ido - 1)/2) | 2 ...... 48 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb3.F:49:46: 33 | do i = 1, ((ido - 1)/2) | 2 ...... 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradb4.F... srfti1.F:16:72: 16 | 103 ntry = ntry+2 | ^ Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] srfti1.F:14:10: 14 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here Compiling sradb4.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:55:46: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:56:44: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 56 | ch(i*2,k,3) = wa2(i*2-1)*cr3 - wa2(i*2)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:57:46: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:58:44: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb4.F:59:46: 37 | do i = 1, ((ido - 1)/2) | 2 ...... 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradb5.F... Compiling sradb5.F... Compiling dradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 71 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:72:46: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 72 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:73:44: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 73 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:74:46: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 74 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:75:44: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 75 | ch(i*2,k,4) = wa3(i*2-1)*dr4 - wa3(i*2)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:76:46: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 76 | ch(1+i*2,k,4) = wa3(i*2-1)*di4 + wa3(i*2)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:77:44: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 77 | ch(i*2,k,5) = wa4(i*2-1)*dr5 - wa4(i*2)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:78:46: 44 | do i = 1, ((ido - 1)/2) | 2 ...... 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradbg.F... Compiling dradf2.F... Compiling sradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) | 2 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf2.F:30:46: 28 | do i = 1, ((ido - 1)/2) | 2 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradf3.F... Compiling sradf3.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) | 2 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf3.F:33:46: 31 | do i = 1, ((ido - 1)/2) | 2 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) 33 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf3.F:34:44: 31 | do i = 1, ((ido - 1)/2) | 2 ...... 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf3.F:35:46: 31 | do i = 1, ((ido - 1)/2) | 2 ...... 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradf4.F... Compiling sradf4.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) | 2 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:37:46: 35 | do i = 1, ((ido - 1)/2) | 2 36 | cr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) 37 | ci2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:38:44: 35 | do i = 1, ((ido - 1)/2) | 2 ...... 38 | cr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:39:46: 35 | do i = 1, ((ido - 1)/2) | 2 ...... 39 | ci3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:40:44: 35 | do i = 1, ((ido - 1)/2) | 2 ...... 40 | cr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf4.F:41:46: 35 | do i = 1, ((ido - 1)/2) | 2 ...... 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradf5.F... Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) | 2 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:42:46: 40 | do i = 1, ((ido - 1)/2) | 2 41 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) 42 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:43:44: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 43 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:44:46: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 44 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:45:44: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 45 | dr4 = wa3(i*2-1)*cc(i*2,k,4) + wa3(i*2)*cc(1+i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:46:46: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 46 | di4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:47:44: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 47 | dr5 = wa4(i*2-1)*cc(i*2,k,5) + wa4(i*2)*cc(1+i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradf5.F:48:46: 40 | do i = 1, ((ido - 1)/2) | 2 ...... 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradfg.F... Compiling sradfg.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/fftpack' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/fftpack' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.a dcfftb.o scfftb.o dcfftf.o scfftf.o dcffti.o scffti.o dcftb1.o scftb1.o dcftf1.o scftf1.o dcfti1.o scfti1.o dpssb.o spssb.o dpssb2.o spssb2.o dpssb3.o spssb3.o dpssb4.o spssb4.o dpssb5.o spssb5.o dpssf.o spssf.o dpssf2.o spssf2.o dpssf3.o spssf3.o dpssf4.o spssf4.o dpssf5.o spssf5.o drfftb.o srfftb.o drfftf.o srfftf.o drffti.o srffti.o drftb1.o srftb1.o drftf1.o srftf1.o drfti1.o srfti1.o dradb2.o sradb2.o dradb3.o sradb3.o dradb4.o sradb4.o dradb5.o sradb5.o dradbg.o sradbg.o dradf2.o sradf2.o dradf3.o sradf3.o dradf4.o sradf4.o dradf5.o sradf5.o dradfg.o sradfg.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/fftpack' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/fftpack' Making all in pfft gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/pfft' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/pfft' Compiling blktrn.F... Compiling drain.F... Compiling fillup.F... Compiling mapfil.F... Compiling mapchk.F... Compiling prlst2.F... Compiling xstop.F... Compiling pairup.F... Compiling gexit.F... Compiling igdiff.F... Compiling lstcnt.F... Compiling lstind.F... Compiling pfft.F... Compiling pfft3d.F... Compiling prfft3.F... Compiling prfft.F... Compiling prffti.F... Compiling chk3d.F... Compiling mfftc1.F... Compiling mfftr1.F... Compiling mcfftr.F... Compiling mrfftr.F... Compiling pfft1i.F... Compiling pfft1.F... Compiling wrkspc2.F... gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/pfft' gmake[4]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/pfft' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.a blktrn.o drain.o fillup.o mapfil.o mapchk.o prlst2.o xstop.o pairup.o gexit.o igdiff.o lstcnt.o lstind.o pfft.o pfft3d.o prfft3.o prfft.o prffti.o chk3d.o mfftc1.o mfftr1.o mcfftr.o mrfftr.o pfft1i.o pfft1.o wrkspc2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.a gmake[4]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/pfft' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0/pfft' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0' gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfft1.0' Making all in pfftwrap gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfftwrap' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfftwrap' Compiling nwfft3d.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfftwrap' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfftwrap' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.a nwfft3d.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libpfft.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfftwrap' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft/pfftwrap' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fft' Making libraries in python gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/python' Compiling python_input.F... Compiling task_python.c... Compiling nwchem_wrap.c... Compiling nw_inp_from_string.c... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/python' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpython.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpython.a python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpython.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpython.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwpython.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/python' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/python' Making libraries in analyz gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/analyz' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/analyz' Compiling ana_angle.F... Compiling ana_atrad.F... Compiling ana_bond.F... Compiling ana_chgdst.F... Compiling ana_data.F... Compiling ana_define.F... Compiling ana_diel.F... Compiling ana_esppt.F... Compiling ana_finish.F... Compiling ana_groups.F... Compiling ana_hbond.F... Compiling ana_index.F... Compiling ana_init.F... Compiling ana_inirms.F... Compiling ana_initx.F... Compiling ana_input.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) | 2 90 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) ana_define.F:160:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ana_pltgrd.F... Compiling ana_rama.F... Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... Compiling ana_rdref.F... Compiling ana_rdtop.F... Compiling ana_report.F... Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... Compiling ana_select.F... Compiling ana_sizref.F... Compiling ana_tag.F... Compiling ana_task.F... Compiling ana_torsion.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 2 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling ana_wtfram.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) | 2 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) | 2 164 | if(ltop) then 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) | ^ Warning: 'timf' may be used uninitialized [-Wmaybe-uninitialized] ana_report.F:71:40: 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) | 2 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). Compiling ana_wrtxyz.F... Compiling ana_xaver.F... Compiling ana_covar.F... Compiling analyz.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) ana_task.F:1234:72: 1234 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) ana_task.F:1303:72: 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) ana_groups.F:424:24: 424 | real*8 xa(3),xb(3),xc(3) | ^ Warning: 'xb[2]' is used uninitialized [-Wuninitialized] ana_groups.F:424:24: Warning: 'xb[0]' is used uninitialized [-Wuninitialized] ana_groups.F:424:18: 424 | real*8 xa(3),xb(3),xc(3) | ^ Warning: 'xa[2]' is used uninitialized [-Wuninitialized] ana_groups.F:424:18: Warning: 'xa[0]' is used uninitialized [-Wuninitialized] ana_groups.F:432:72: 432 | xa(2)=xa(2)+x(ia,2) | ^ Warning: 'xa[1]' may be used uninitialized [-Wmaybe-uninitialized] ana_groups.F:424:18: 424 | real*8 xa(3),xb(3),xc(3) | ^ note: 'xa[1]' was declared here ana_groups.F:443:72: 443 | xb(2)=xb(2)+x(ia,2) | ^ Warning: 'xb[1]' may be used uninitialized [-Wmaybe-uninitialized] ana_groups.F:424:24: 424 | real*8 xa(3),xb(3),xc(3) | ^ note: 'xb[1]' was declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/analyz' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/analyz' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libanalyze.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libanalyze.a ana_angle.o ana_atrad.o ana_bond.o ana_chgdst.o ana_data.o ana_define.o ana_diel.o ana_esppt.o ana_finish.o ana_groups.o ana_hbond.o ana_index.o ana_init.o ana_inirms.o ana_initx.o ana_input.o ana_pltgrd.o ana_rama.o ana_rdhdr.o ana_rdf.o ana_rdfram.o ana_rdref.o ana_rdtop.o ana_report.o ana_rmsdev.o ana_rtdbin.o ana_select.o ana_sizref.o ana_tag.o ana_task.o ana_torsion.o ana_wtfram.o ana_wthdr.o ana_wrtpdb.o ana_wrtxyz.o ana_xaver.o ana_covar.o analyz.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libanalyze.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libanalyze.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libanalyze.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/analyz' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/analyz' Making libraries in nwmd gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwmd' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwmd' Compiling nwmd.F... Compiling md_start.F... Compiling md_input.F... Compiling md_main.F... Compiling md_finish.F... Compiling prp_init.F... Compiling prp_main.F... md_input.F:1849:52: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) | 2 ...... 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_input.F:1881:50: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) | 2 ...... 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). md_input.F:1889:54: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) | 2 ...... 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_start.F:1986:7: 1717 | call md_abort('Unable to read restart file in md_rest ',me) | 2 ...... 1986 | + ' of number of processors',ga_nodeid()) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(24)/INTEGER(8)). md_start.F:1986:72: 1986 | + ' of number of processors',ga_nodeid()) | 1 Warning: More actual than formal arguments in procedure call at (1) md_start.F:954:52: 755 | if(.not.rtdb_get(irtdb,'md:port',mt_int,1,iport)) | 2 ...... 954 | if(.not.rtdb_get(irtdb,'md:idscb',mt_int,nscb,idscb)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_start.F:986:50: 755 | if(.not.rtdb_get(irtdb,'md:port',mt_int,1,iport)) | 2 ...... 986 | if(.not.rtdb_get(irtdb,'md:facpmf',mt_dbl,1,facpmf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). md_start.F:1323:44: 1323 | if(nserie.gt.0) call md_rdrest(lfnrst,filrst) | 1 Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) md_start.F:1330:17-30: 1330 | nbytes=loc(inp_ptr)-loc(ptol) | 2 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). md_start.F:1333:29: 1331 | call ga_brdcst(mrg_d36,ptol,nbytes,0) | 2 1332 | nbytes=7*ma_sizeof(mt_int,1,mt_byte) 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) | 1 Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) md_main.F:1310:28: 1310 | call md_wrtrst(lfnrst,rfile,.true.) | 1 Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) md_main.F:2076:27: 2076 | call ga_dgop(mrg_d45,dmax,1,'max') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:854:27: 854 | call ga_dgop(mrg_d08,fnorm1,1,'+') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:898:27: 898 | call ga_dgop(mrg_d09,ypa,1,'+') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:899:27: 899 | call ga_dgop(mrg_d10,pnorm,1,'+') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:1002:27: 1002 | call ga_dgop(mrg_d11,ypb,1,'+') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:1070:27: 1070 | call ga_dgop(mrg_d12,dxmax,1,'max') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:1126:27: 1126 | call ga_dgop(mrg_d12,dxmax,1,'max') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:1160:27: 1160 | call ga_dgop(mrg_d13,fnorm2,1,'+') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_main.F:1203:28: 1203 | call md_wrtrst(lfnqrs,filqrs,.false.) | 1 Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) md_main.F:647:28: 647 | call md_wrtrst(lfnqrs,filqrs,.false.) | 1 Warning: Character length of actual argument shorter than of dummy argument 'fil' (70/255) at (1) md_main.F:3071:39: 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 ...... 3071 | if(np.gt.1) call ga_dgop(mrg_d49,mm,msm,'+') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). md_main.F:2699:39: 2699 | if(np.gt.1) call ga_dgop(mrg_d06,pmax,1,'max') | 1 ...... 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) md_start.F:319:72: 319 | root=filnam(1:ibl)//gid | ^ Warning: 'ibl' may be used uninitialized [-Wmaybe-uninitialized] md_start.F:12:21: 12 | integer iun,ibl | ^ note: 'ibl' was declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwmd' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwmd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwmd.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwmd.a nwmd.o md_start.o md_input.o md_main.o md_finish.o prp_init.o prp_main.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwmd.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwmd.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libnwmd.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwmd' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/nwmd' Making libraries in cafe gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cafe' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cafe' Compiling cf_d.F... Compiling cf_fp.F... Compiling cf_f.F... Compiling cf_finish.F... Compiling cf_forces.F... Compiling cf_forcep.F... Compiling cf_hopping.F... Compiling cf_induce.F... Compiling cf_init.F... Compiling cf_list.F... Compiling cf_main.F... Compiling cf_pairs.F... Compiling cf_pbc.F... Compiling cf_rdgeom.F... Compiling cf_shake.F... Compiling cf_grid.F... Compiling cf_rdtop.F... Compiling cf_uhop.F... Compiling pme_init.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) | 2 ...... 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling pme_fft.F... Compiling pme_grid.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) | 2 ...... 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cf_rdtop.F:472:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) | 2 ...... 472 | call ga_brdcst(mcf_69,iffld,numbi,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) | 2 ...... 522 | call ga_get(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). pme_grid.F:488:49: 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) | 2 ...... 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). pme_grid.F:488:57: 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) | 2 ...... 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). pme_grid.F:329:7: 329 | + grid(1,1),mgrx) | 1 ...... 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cf_init.F:267:28: 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) | 1 ...... 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:335:28: 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) | 1 ...... 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:2133:72: 2133 | rlam(1)=one-rlam(1) | ^ Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] cf_init.F:2109:28: 2109 | real*8 tlam(3),rlam(3),slam(3) | ^ note: 'rlam' declared here cf_init.F:2135:72: 2135 | rlam(3)=one-rlam(3) | ^ Warning: 'rlam' may be used uninitialized [-Wmaybe-uninitialized] cf_init.F:2109:28: 2109 | real*8 tlam(3),rlam(3),slam(3) | ^ note: 'rlam' declared here cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... 3457 | call ga_brdcst(mrg_d47,fact,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cf_main.F:2066:58: 1714 | + ign,isgm,iml,idt,ich,chg, | 2 ...... 2066 | + nmul,mmult,imul(1,1),imul(1,2),imul(1,3),imul(1,4),dbl_mb(i_chg), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cf_main.F:2067:21: 1715 | + xpmf(1,1,i),ft,et,.false.,.false.,.false.,me.eq.0, | 2 ...... 2067 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). cf_main.F:2067:51: 1715 | + xpmf(1,1,i),ft,et,.false.,.false.,.false.,me.eq.0, | 2 ...... 2067 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). cf_main.F:2068:7: 1716 | + dbl_mb(i_sti),lseq) | 2 ...... 2068 | + int_mb(i_lseq)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cf_main.F:2075:7: 1754 | call cf_fsh(1,it,1,3,ip,rpmf(1,1,i),rv,3,4, | 2 ...... 2075 | + dbl_mb(i_rub(2)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cf_main.F:2076:12: 1755 | + ign,isgm,iml,idt,ich,chg, | 2 ...... 2076 | + nmul,mmult,imul(1,1),imul(1,2),imul(1,3),imul(1,4),dbl_mb(i_chg), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:2085:7: 1796 | call cf_fsd(1,it,1,3,ip,rpmf(1,1,i),rv,4,4,ign,isgm,iml,idt, | 2 ...... 2085 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cf_main.F:2085:21: 1797 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, | 2 ...... 2085 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). cf_main.F:2085:51: 1797 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, | 2 ...... 2085 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). cf_main.F:2093:7: 1802 | call cf_fso(1,it,1,3,ip,rpmf(1,1,i),rv,4,4,ign,isgm,iml,idt, | 2 ...... 2093 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cf_main.F:2093:21: 1803 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, | 2 ...... 2093 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). cf_main.F:2093:51: 1803 | + xpmf(1,1,i),ft,et,.true.,.true.,.false.,me.eq.0, | 2 ...... 2093 | + xmul,fmul,ess,.true.,.true.,me.eq.0,me.eq.0,dbl_mb(i_sti)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). cf_main.F:1395:26: 1395 | call ga_dgop(mcf_44,fnorm,1,'+') | 1 ...... 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:1396:26: 1396 | call ga_dgop(mcf_45,fmax,1,'max') | 1 ...... 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:128:26: 128 | call ga_dgop(mcf_34,wbox,1,'+') | 1 ...... 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:1005:26: 1005 | call ga_dgop(mcf_40,ewk,1,'+') | 1 ...... 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_f.fh:1984:72: 1984 | qsa2(i)=chg(isq2(i),1,lseq(isgm(i))) | ^ Warning: 'MEM[(integer(kind=8)[0:D.9173] *)_2233][_32]' may be used uninitialized [-Wmaybe-uninitialized] cf_f.fh:4662:9: 4662 | if(isrx.eq.999) then | ^ Warning: 'isrx' may be used uninitialized [-Wmaybe-uninitialized] cf_f.fh:4551:57: 4551 | integer i,j,ist,isa,jsa,isf,jsf,isad,istt,jstt,isrx | ^ note: 'isrx' was declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cafe' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cafe' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcafe.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcafe.a cf_d.o cf_fp.o cf_f.o cf_finish.o cf_forces.o cf_forcep.o cf_hopping.o cf_induce.o cf_init.o cf_list.o cf_main.o cf_pairs.o cf_pbc.o cf_rdgeom.o cf_shake.o cf_grid.o cf_rdtop.o cf_uhop.o pme_init.o pme_fft.o pme_grid.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcafe.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcafe.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libcafe.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cafe' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cafe' Making libraries in space gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/space' Compiling sp_init.F... Compiling sp_main.F... sp_main.F:3870:15: 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) | 2 ...... 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sp_main.F:3397:7: 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) | 2 ...... 3397 | + iwz(indexw),mwm,1,handle_iw) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). sp_main.F:3397:23: 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) | 2 ...... 3397 | + iwz(indexw),mwm,1,handle_iw) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). sp_main.F:3254:51: 3249 | + fw(nwmloc+1,1,1,1),mwm,one) | 2 ...... 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). sp_main.F:3254:69: 3249 | + fw(nwmloc+1,1,1,1),mwm,one) | 2 ...... 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). sp_main.F:2895:7: 2880 | + isga(ndxda+1),msa) | 2 ...... 2895 | + xs(ndxda+1,1),msa) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sp_main.F:2187:7: 2180 | + iwl(indexw,1),mwm,handle_iw) | 2 ...... 2187 | + xw(indexw,1,1),mwm,handle_w) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sp_main.F:706:43: 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) | 2 ...... 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sp_main.F:1986:26: 1986 | call ga_igop(msp_23,nfold,1,'+') | 1 ...... 3585 | call ga_igop(msp_14,nlst,2*npp,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:4071:54: 4058 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) | 2 ...... 4071 | call ga_put(ga_w,ilw,ilw+nwmn-1,jlw,jlw+3*mwa-1,xw,mwm) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sp_init.F:4093:28: 4092 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) | 2 4093 | call ga_brdcst(msp_13,rtemp,12*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sp_init.F:4120:56: 4108 | call ga_get(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) | 2 ...... 4120 | call ga_get(ga_w,ilw,ilw+nwmloc-1,jlw,jlw+3*mwa-1,xw,mwm) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). sp_init.F:1199:28: 1199 | call ga_brdcst(msp_28,ndums,ma_sizeof(mt_int,1,mt_byte),0) | 1 ...... 4092 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:3038:28: 3038 | call ga_brdcst(msp_10,npp,nbytes,0) | 1 ...... 4092 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:2091:26: 2091 | call ga_igop(msp_29,nrempr,1,'max') | 1 ...... 2949 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:1714:38: 1714 | if(np.gt.1) call ga_igop(msp_20,mbbl,1,'max') | 1 ...... 2949 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:1871:38: 1871 | if(np.gt.1) call ga_igop(msp_20,mbbl,1,'max') | 1 ...... 2949 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:455:38: 455 | if(np.gt.1) call ga_igop(msp_07,mbox,1,'max') | 1 ...... 2949 | call ga_igop(msp_09,ltemp,mdim*mbb2,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:126:28: 126 | call ga_brdcst(msp_02,nsm,ma_sizeof(mt_int,1,mt_byte),0) | 1 ...... 4092 | call ga_brdcst(msp_12,ltemp,3*ma_sizeof(mt_int,1,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:2240:35: 2221 | call ga_acc(ga_w,il,ih,jl+6*mwa+3,jl+9*mwa+2,fw,mwm,one) | 2 ...... 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). sp_init.F:2240:43: 2221 | call ga_acc(ga_w,il,ih,jl+6*mwa+3,jl+9*mwa+2,fw,mwm,one) | 2 ...... 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/space' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libspace.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libspace.a sp_init.o sp_main.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libspace.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libspace.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libspace.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/space' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/space' Making libraries in drdy gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/drdy' Compiling atsym.F... Compiling drdy.F... Compiling drdy_input.F... Compiling Input_for_drdy.F... Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) | 2 ...... 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling ratoms.F... Compiling rstat.F... Compiling rpath.F... Compiling rgeom.F... Compiling rgsad.F... Compiling rphwrt.F... Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... Compiling trans.F... Compiling tranf.F... Compiling drdy_center.F... Compiling rotx.F... Compiling moiten.F... Compiling pot2.F... Compiling rotmat.F... Compiling rotg.F... Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... Compiling react2.F... Compiling saddle.F... Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.F... Compiling mxlneq.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) | 2 ...... 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pmclqa.F... Compiling path.F... Compiling path2.F... Compiling pot1.F... Compiling euler.F... Compiling pmlqa.F... Compiling dsdt.F... Compiling rsp.F... Compiling pmcube.F... Compiling fdiag.F... Compiling potsp.F... Compiling projct.F... Compiling pythag.F... Compiling getstr.F... Compiling io.F... Compiling sumout.F... Compiling wfiles.F... Compiling nwc_gen.F... nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) | 2 ...... 78 | if (.not.rtdb_get(my_rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwc_gen.F:89:24: 83 | call ycopy(n3,x,1,dx,1) ! temporary use of dx | 2 ...... 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/drdy' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdrdy.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdrdy.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdrdy.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdrdy.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/drdy' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/drdy' Making libraries in vscf gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vscf' Compiling vscf_input.F... Compiling vscf.F... vscf_input.F:75:55: 43 | if (.not. rtdb_put(rtdb,'vscf:ngrid',mt_int,1,ngrid)) | 2 ...... 75 | if (.not. rtdb_put(rtdb,'vscf:vcfct',mt_dbl,1,vcfct)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vscf.F:600:55: 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) | 2 ...... 600 | if (.not.rtdb_get(rtdb,'prop:dipval',mt_dbl,3,dmtemp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vscf.F:697:60: 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) | 2 ...... 697 | if (.not.rtdb_get(rtdb,'prop:dipval',mt_dbl,3,dmtemp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vscf.F:793:30: 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) | 2 ...... 793 | & mt_dbl,3,dmtemp)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vscf.F:2670:54: 569 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,e)) | 2 ...... 2670 | if (.not. rtdb_get(rtdb,'vscf:restart',mt_log,1,restart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). vscf.F:2165:29: 2165 | CALL ga_brdcst(msg_ns3,nstart,7*ma_sizeof(mt_int,1,mt_byte), | 1 ...... 2647 | CALL ga_brdcst(msg_diagv,diag_exists, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). vscf.F:186:56: 186 | if (.not. rtdb_put(rtdb,'vscf:restart',mt_log,1,restart)) | 1 ...... 594 | if (.not.rtdb_put(rtdb,'prop:dipole',mt_int,1,0)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vscf' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libvscf.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libvscf.a vscf_input.o vscf.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libvscf.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libvscf.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libvscf.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vscf' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/vscf' Making libraries in qmmm gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmmm' Compiling qmmm.F... Compiling task_qmmm_gradient.F... Compiling mm_interface.F... Compiling qmmm_link.F... Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... Compiling qmmm_main.F... Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... Compiling qmmm_cons.F... qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) | 2 ...... 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_lbfgsb.F:322:72: 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) Compiling qmmm_geom.F... qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) | 2 ...... 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling qmmm_bq_data.F... Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) qmmm_data.F:126:43: 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then | 2 ...... 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_data.F:127:45: 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) | 2 ...... 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling mm_utils.F... Compiling qmmm_input.F... Compiling qmmm_pes.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) | 2 ...... 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling qmmm_property.F... Compiling task_qmmm_fep.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. | 2 ...... 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_gradient.F:817:25: 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) | 2 ...... 817 | > mt_int,nact,int_mb(i_cons))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_qmmm_gradient.F:389:20: 189 | call dfill(3*nfg,0,dbl_mb(i_g),1) | 2 ...... 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling task_qmmm_abc.F... qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) | 2 ...... 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) | 1 ...... 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_input.F:627:28: 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 ...... 831 | 998 call errquit(pname//'no token found '//token,0, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). qmmm_input.F:627:72: 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) | 2 ...... 110 | $ 1, oesp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). task_qmmm_dynamics.F:44:57: 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 ...... 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_pes.F:112:28: 104 | + 1,ncycles)) | 2 ...... 112 | + 2,rb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then | 1 ...... 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_utils.F:105:72: 105 | do i=1,im | ^ Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] qmmm_utils.F:101:16: 101 | integer im | ^ note: 'im' was declared here qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) | 2 ...... 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_esp.F:605:34: 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) | 2 ...... 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) | 2 ...... 173 | > mt_int,1,nregion)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_qmmm_optimize.F:687:28: 166 | > mt_dbl,1,etol)) | 2 ...... 687 | + 2,rb)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) task_qmmm_optimize.F:608:58: 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) | 1 ...... 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) | 2 ...... 230 | + mt_int,nr,int_mb(i_ires))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) | 2 ...... 1051 | > mt_int,1,nregion)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_energy.F:604:54: 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) | 1 ...... 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) | 1 ...... 198 | + call errquit(pname//'Failed bq_pset',0,CALC_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(32)/INTEGER(8)). qmmm_bq_data.F:66:72: 66 | call errquit(pname,"unknown option for charge expand",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 ...... 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] task_qmmm_fep.F:326:56: 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then | 1 ...... 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] task_qmmm_fep.F:60:32: 60 | > mt_int,1,nregion)) | 1 ...... 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_fep.F:147:56: 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then | 1 ...... 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then | 2 ...... 355 | $ mt_log,1,oesp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_qmmm_abc.F:369:62: 268 | > mt_dbl,1,eref)) | 2 ...... 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_qmmm_abc.F:119:11: 119 | > fn, | 1 ...... 295 | call ga_brdcst(msg_qmmm_misc,ostatus, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_fep.F:828:72: 828 | tsum = taver*ns | ^ Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_fep.F:791:28: 791 | double precision taver | ^ note: 'taver' was declared here task_qmmm_fep.F:903:72: 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) | ^ Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_fep.F:786:23: 786 | integer in,nf,nf0 | ^ note: 'nf0' was declared here qmmm_geom.F:709:28: 709 | > 0, | 1 Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) qmmm_geom.F:82:34: 82 | > mt_int,1,nregion)) | 1 ...... 701 | > mt_log,1,update)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_geom.F:269:39: 269 | call ga_brdcst(msg_qmmm_misc, ofile, | 1 ...... 489 | > byte_mb(i_t), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/CHARACTER(*)). qmmm_geom.F:281:58: 244 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) | 2 ...... 281 | if(.not.rtdb_put(irtdb, energyname, mt_dbl, 1, 0d0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmmm_geom.F:1091:72: 1091 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) mm_interface.F:2716:35: 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') | 1 ...... 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mm_interface.F:2717:32: 2717 | call ga_dgop(msg_qmmm_nqm,ntot,1,'+') | 1 ...... 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mm_interface.F:3306:34: 3306 | call ga_dgop(msg_qmmm_force,grms,1,'+') | 1 ...... 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mm_interface.F:3967:11: 441 | call ga_brdcst(msg_qmmm_misc,mm_read_frame, | 2 ...... 3967 | > ns, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). mm_interface.F:2873:72: 2873 | j1=(j-1)*mwa+m | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] mm_interface.F:2852:17: 2852 | integer i,j,k,m,j1,ioff | ^ note: 'j' was declared here gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmmm' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqmmm.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqmmm.a qmmm.o task_qmmm_gradient.o mm_interface.o qmmm_link.o qmmm_data.o qmmm_lbfgsb.o qmmm_utils.o task_qmmm_energy.o qmmm_main.o qmmm_check_forces.o qmmm_bq.o qmmm_esp.o qmmm_cons.o qmmm_geom.o qmmm_bq_data.o task_qmmm_optimize.o task_qmmm_dynamics.o qmmm_output.o mm_utils.o qmmm_input.o qmmm_pes.o qmmm_property.o task_qmmm_fep.o task_qmmm_abc.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqmmm.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqmmm.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqmmm.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmmm' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmmm' Making libraries in qmd gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmd' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmd' Compiling qmd_init.F... Compiling qmd_driver.F... Compiling qmd_main.F... Compiling qmd_input.F... qmd_init.F:86:55: 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) | 2 ...... 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling qmd_start.F... Compiling task_qmd.F... qmd_driver.F:136:55: 133 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) | 2 ...... 136 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) | 2 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) | 2 ...... 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmd_input.F:406:52: 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then | 2 ...... 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) | 2 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... Compiling qmd_write_rst.F... Compiling qmd_ran1.F... Compiling qmd_gasdev.F... Compiling qmd_randomize.F... Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... Compiling qmd_gamdev.F... Compiling qmd_sumno.F... Compiling qmd_fix_momentum.F... Compiling qmd_freeze_inactive.F... Compiling qmd_cavity.F... Compiling qmd_energy.F... Compiling qmd_coup.F... Compiling qmd_move_civecs.F... Compiling qmd_elec_prop.F... Compiling qmd_tdks_enmo.F... Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... Compiling qmd_namd_input.F... Compiling qmd_set_den.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) | 2 ...... 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). qmd_tdks_enmo.F:43:51: 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) | 1 ...... 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmd_coords_vels.F... Compiling qmd_civecs_read.F... Compiling qmd_property.F... qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) | 2 ...... 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) | 2 ...... 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling qmd_ext.F... qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) | 1 ...... 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmd' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqmd.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqmd.a qmd_init.o qmd_driver.o qmd_main.o qmd_input.o qmd_start.o task_qmd.o qmd_nucl_dt2.o qmd_nucl_dt.o qmd_gradient.o qmd_geom_store.o qmd_thermostat.o qmd_kinetic.o qmd_write_trj.o qmd_write_rst.o qmd_ran1.o qmd_gasdev.o qmd_randomize.o qmd_nucl_pos.o qmd_nucl_vel.o qmd_read_rst.o qmd_gamdev.o qmd_sumno.o qmd_fix_momentum.o qmd_freeze_inactive.o qmd_cavity.o qmd_energy.o qmd_coup.o qmd_move_civecs.o qmd_elec_prop.o qmd_tdks_enmo.o qmd_tddft_enmo.o qmd_namd_init.o qmd_namd_input.o qmd_set_den.o qmd_coords_vels.o qmd_civecs_read.o qmd_property.o qmd_ext.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqmd.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqmd.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libqmd.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmd' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/qmd' Making libraries in etrans gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/etrans' Compiling et_calc.F... Compiling et_calc_fmo.F... Compiling et_fmo_util.F... Compiling et_input.F... Compiling et_det.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) | 2 ...... 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling et_2e.F... Compiling et_movecs_read.F... Compiling et_vectors_inp.F... Compiling et_fock.F... et_calc.F:632:53: 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then | 2 ...... 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling et_dens_prod.F... Compiling et_omega2_mult.F... et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status | 2 ...... 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/etrans' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libetrans.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libetrans.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libetrans.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libetrans.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/etrans' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/etrans' Making libraries in tce gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce' Parse error: invalid expression :1 Compiling tce_input.F... Compiling tce_init.F... Compiling tce_energy.F... Compiling tce_energy_fragment.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce' Parse error: invalid expression :1 Making all in include gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/include' tce_input.F:149:54: 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) | 1 ...... 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tce_energy_fragment.F:70:56: 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) | 2 ...... 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tce_init.F:142:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 142 | if (.not.rtdb_get(rtdb,'dft:ipol',mt_int,1,ipol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tce_init.F:284:55: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 284 | if (.not.rtdb_put(rtdb,'tce:zlshift2',mt_dbl,2,zlshift2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:290:55: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 290 | if (.not.rtdb_put(rtdb,'tce:zlshift3',mt_dbl,2,zlshift3)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:315:54: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 315 | if (.not.rtdb_put(rtdb,'tce:maxiter',mt_int,1,maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). tce_init.F:500:59: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 500 | if (.not.rtdb_put(rtdb,'tce:afreq',mt_dbl,anumfreq,afreq)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:512:59: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 512 | if (.not.rtdb_put(rtdb,'tce:bfreq',mt_dbl,bnumfreq,bfreq)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:527:53: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 527 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:583:33: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 583 | & mt_log,4,restart_ignore_failure)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:593:15: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 593 | 1 save_integrals)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:604:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 604 | if (.not.rtdb_get(rtdb,'tce:save_t',mt_log,4,save_t)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:611:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 611 | if (.not.rtdb_get(rtdb,'tce:save_l',mt_log,4,save_l)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:618:52: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 618 | if (.not.rtdb_get(rtdb,'tce:save_tr',mt_log,8,save_tr)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:626:52: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 626 | if (.not.rtdb_get(rtdb,'tce:save_lr',mt_log,8,save_lr)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:633:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 633 | if (.not.rtdb_get(rtdb,'tce:save_x',mt_log,4,save_x)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:641:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 641 | if (.not.rtdb_get(rtdb,'tce:save_y',mt_log,4,save_y)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:677:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 677 | if (.not.rtdb_get(rtdb,'tce:read_t',mt_log,4,read_t)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:684:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 684 | if (.not.rtdb_get(rtdb,'tce:read_l',mt_log,4,read_l)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:691:52: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 691 | if (.not.rtdb_get(rtdb,'tce:read_tr',mt_log,8,read_tr)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:699:52: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 699 | if (.not.rtdb_get(rtdb,'tce:read_lr',mt_log,8,read_lr)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:707:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 707 | if (.not.rtdb_get(rtdb,'tce:read_x',mt_log,4,read_x)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:715:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 715 | if (.not.rtdb_get(rtdb,'tce:read_y',mt_log,4,read_y)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init.F:890:57: 263 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 890 | if (.not.rtdb_put(rtdb,'tce:qrot',mt_dbl,anumrot,arot)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_energy.F:603:15: 592 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then | 2 ...... 603 | 1 read_integrals)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). tce_energy.F:610:17: 594 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) | 2 ...... 610 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling tce_tile.F... Compiling tce_ao1e.F... Compiling tce_mo1e.F... Compiling tce_ao2e.F... Compiling tce_filename.F... Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/include' Compiling dratoga.F... Compiling gatodra.F... Compiling gatoeaf.F... Compiling get_block.F... Compiling put_block.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then | 2 ...... 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling add_block.F... Compiling tce_tidy.F... Compiling sf_test.F... Compiling hbar.F... Compiling tce_mo2e.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] deletefile.F:22:17: 22 | integer i,j | ^ note: 'j' was declared here Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... Compiling tce_guess_t1.F... Compiling tce_guess_t2.F... get_block.F:64:72: 64 | filename = filenames(j) | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] get_block.F:21:17: 21 | integer i,j | ^ note: 'j' was declared here put_block.F:64:72: 64 | filename = filenames(j) | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] put_block.F:21:17: 21 | integer i,j | ^ note: 'j' was declared here Compiling tce_zero.F... Compiling tce_print_x1.F... Compiling tce_print_x2.F... Compiling tce_residual_t1.F... add_block.F:76:72: 76 | filename = filenames(j) | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] add_block.F:29:17: 29 | integer i,j | ^ note: 'j' was declared here Compiling tce_residual_t2.F... Compiling tce_residual_t3.F... Compiling tce_residual_t4.F... Compiling ma_pack.F... Compiling sf_print.F... Compiling ma_print_compact.F... Compiling ma_scale.F... Compiling copyfile.F... Compiling ddotfile.F... Compiling daxfile.F... Compiling daxpyfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... Compiling tce_nud1.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) | 2 ...... 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a | ^ Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] tce_tile.F:68:23: 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/include' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/include' Making all in diis gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis' Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then | 2 ...... 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) | ^ Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind.F:61:18: 61 | integer inx1,inx2,inx3,inx4 | ^ note: 'inx1' was declared here get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) | ^ Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind.F:61:23: 61 | integer inx1,inx2,inx3,inx4 | ^ note: 'inx2' was declared here get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) | ^ Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind.F:61:28: 61 | integer inx1,inx2,inx3,inx4 | ^ note: 'inx3' was declared here get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) | ^ Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind.F:61:33: 61 | integer inx1,inx2,inx3,inx4 | ^ note: 'inx4' was declared here get_block_ind.F:219:72: 219 | key_alpha = first_h | ^ Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind.F:59:33: 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'first_h' was declared here get_block_ind.F:507:72: 507 | key_alpha = second_h | ^ Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind.F:59:42: 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling tce_restart.F... Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) | ^ Warning: 'inx1' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind_sf.F:47:18: 47 | integer inx1,inx2,inx3,inx4 | ^ note: 'inx1' was declared here get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) | ^ Warning: 'inx2' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind_sf.F:47:23: 47 | integer inx1,inx2,inx3,inx4 | ^ note: 'inx2' was declared here get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) | ^ Warning: 'inx3' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind_sf.F:47:28: 47 | integer inx1,inx2,inx3,inx4 | ^ note: 'inx3' was declared here get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) | ^ Warning: 'inx4' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind_sf.F:47:33: 47 | integer inx1,inx2,inx3,inx4 | ^ note: 'inx4' was declared here get_block_ind_sf.F:207:72: 207 | key_alpha = first_h | ^ Warning: 'first_h' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind_sf.F:45:33: 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'first_h' was declared here get_block_ind_sf.F:435:72: 435 | key_alpha = second_h | ^ Warning: 'second_h' may be used uninitialized [-Wmaybe-uninitialized] get_block_ind_sf.F:45:42: 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here Compiling tce_dens_hh_offset.F... Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a | ^ Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_offset_intorb.F:20:25: 20 | INTEGER g3a,g4a,g1a,g2a | ^ note: 'g1a' was declared here tce_mo2e_offset_intorb.F:142:72: 142 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop | ^ Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_offset_intorb.F:20:29: 20 | INTEGER g3a,g4a,g1a,g2a | ^ note: 'g2a' was declared here tce_mo2e_offset_intorb.F:139:72: 139 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop | ^ Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_offset_intorb.F:20:17: 20 | INTEGER g3a,g4a,g1a,g2a | ^ note: 'g3a' was declared here tce_mo2e_offset_intorb.F:140:72: 140 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a | ^ Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_offset_intorb.F:20:21: 20 | INTEGER g3a,g4a,g1a,g2a | ^ note: 'g4a' was declared here tce_mo2e_offset_intorb.F:138:72: 138 | int_mb(k_a_offset+(length1+1)+ipos)=size_last | ^ Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_offset_intorb.F:21:23: 21 | INTEGER size_last | ^ note: 'size_last' was declared here Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... Compiling ao_rdm_write.F... Compiling tce_prop_start.F... Compiling tce_property.F... Compiling tce_diagnose_t1.F... Compiling tce_fourindex_driver.F... Compiling tce_fock_create.F... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_ga.F:78:34: 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here Compiling tce_multipole_create.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis' Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then | 2 ...... 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_create_t3.F... Compiling tce_create_t4.F... Compiling tce_create_x1.F... Compiling tce_create_x2.F... Compiling tce_create_x3.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a | ^ Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_offset_intorb.F:470:25: 470 | INTEGER g3a,g4a,g1a,g2a | ^ note: 'g1a' was declared here tce_mo2e_offset_intorb.F:598:72: 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop | ^ Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_offset_intorb.F:470:29: 470 | INTEGER g3a,g4a,g1a,g2a | ^ note: 'g2a' was declared here tce_mo2e_offset_intorb.F:595:72: 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop | ^ Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_offset_intorb.F:470:17: 470 | INTEGER g3a,g4a,g1a,g2a | ^ note: 'g3a' was declared here tce_mo2e_offset_intorb.F:596:72: 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a | ^ Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_offset_intorb.F:470:21: 470 | INTEGER g3a,g4a,g1a,g2a | ^ note: 'g4a' was declared here tce_mo2e_offset_intorb.F:594:72: 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last | ^ Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_offset_intorb.F:471:23: 471 | INTEGER size_last | ^ note: 'size_last' was declared here Compiling tce_create_x4.F... Compiling tce_create_y1.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_ga_chop.F:84:34: 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here Compiling tce_create_y4.F... Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... Compiling tce_clone_y2.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... Compiling tce_t4_offset_new.F... Compiling tce_x1_offset_new.F... Compiling tce_x2_offset_new.F... Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsdtq_lambda_driver.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... Compiling tce_ccsdtq_response_driver.F... Compiling tce_ccsd_symm_polar.F... Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... Compiling tce_ao2e_new.F... Compiling tce_mo2e_new.F... Compiling tce_tile_new.F... Compiling tce_diis.F... Compiling tce_diis_init.F... Compiling tce_init_new.F... Compiling tce_diis_switch.F... Compiling tce_diis_tidy.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_jacobi_t1.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_jacobi_t2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... Compiling tce_jacobi_t3.F... Compiling tce_ao2e_disk.F... Compiling tce_jacobi_t4.F... Compiling tce_mo2e_disk.F... Compiling tce_jacobi_l1.F... Compiling tce_mo2e_disk_2eorb.F... Compiling tce_jacobi_l2.F... Compiling tce_mo2e_incore_2eorb.F... Compiling tce_jacobi_l3.F... Compiling tce_mo2e_incore_2eorb_split.F... Compiling tce_jacobi_l4.F... Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling tce_jacobi_x1.F... Compiling tce_mo2e_offset_intorb_hybrid.F... Compiling tce_jacobi_x2.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then | 2 ...... 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 121 | if (.not.rtdb_get(rtdb,'dft:ipol',mt_int,1,ipol)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tce_init_new.F:201:54: 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 201 | if (.not.rtdb_put(rtdb,'tce:maxiter',mt_int,1,maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). tce_init_new.F:335:59: 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 335 | if (.not.rtdb_put(rtdb,'tce:afreq',mt_dbl,anumfreq,afreq)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init_new.F:349:59: 191 | if (.not.rtdb_put(rtdb,'tce:thresh',mt_dbl,1,thresh)) | 2 ...... 349 | if (.not.rtdb_put(rtdb,'tce:bfreq',mt_dbl,bnumfreq,bfreq)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tce_init_new.F:353:53: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then | 2 ...... 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tce_mo2e_2emet3.F... Compiling tce_jacobi_x3.F... Compiling tce_mo2e_2emet3_n5.F... Compiling tce_jacobi_x4.F... Compiling tce_jacobi_y1.F... Compiling tce_mo2e_2emet4.F... Compiling tce_jacobi_y2.F... Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.F... Compiling tce_jacobi_y3.F... Compiling ccsd_energy_loc.F... Compiling tce_jacobi_y4.F... Compiling cc2_energy.F... Compiling tce_jacobi_t3a.F... Compiling ccsd_lambda.F... Compiling tce_jacobi_x3a.F... Compiling t2_2_y2.F... Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a | ^ Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] tce_tile_new.F:387:23: 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here Compiling tce_schmidt.F... Compiling tensor_read_write.F... Compiling tce_diis_act.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... Compiling new4ind_N5_osu.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, | 2 ...... 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tensor_read_write.F:302:38: 275 | k = eaf_read(unitn, offset, max_ioprocs_r, | 2 ...... 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) | ^ Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] tce_init_new.F:42:18: 42 | logical rohf | ^ note: 'rohf' was declared here Compiling tce_eom_xguess.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_2emet3.F:76:34: 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here Compiling tce_eom_yguess.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis' Compiling ma_transpose.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_2emet3_n5.F:76:34: 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis' tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_2emet4.F:82:34: 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a | ^ Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] tce_tile_new.F:686:23: 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_2emet4_n5.F:82:34: 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_ga_act.F:86:34: 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis' Making all in diis2 gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis2' tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_ga_N5.F:86:34: 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_hybrid_2eorb_split.F:102:33: 102 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_hybrid_2eorb_split.F:97:41: 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here tce_mo2e_zones_4a_disk_4s_new_patch.F:256:10: 256 | if(i.eq.ip_max1) go to 771 | ^ Warning: 'ip_max1' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_4s_new_patch.F:101:41: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'ip_max1' was declared here gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis2' tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... Compiling tce_jacobi_tr3.F... Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_lr1.F... Compiling tce_jacobi_lr2.F... Compiling tce_jacobi_lr3.F... Compiling tce_jacobi_lr4.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis2' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis2' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis2' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/diis2' Making all in gradients gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/gradients' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/gradients' Compiling tce_gradient.F... Compiling ccsd_energy.F... Compiling ccsd_left.F... Compiling ccsd_gradient.F... Compiling ccsd_1pdm_hh_mo.F... Compiling ccsd_1pdm_pp_mo.F... Compiling ccsd_1pdm_hp_mo.F... Compiling ccsd_1pdm_ph_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then | 2 ...... 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tce_gradient.F:940:54: 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) | 2 ...... 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_2pdm_hhhh_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphh_mo.F... Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... Compiling ccsd_2pdm_pppp_mo.F... Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... Compiling zvec_x_a_c_b.F... Compiling zvec_x_a_d.F... Compiling zvec_x_a_e_a.F... Compiling zvec_x_a_e_b.F... Compiling zvec_x_a_f_a.F... Compiling zvec_x_a_f_b.F... Compiling zvec_x_b_a_a.F... Compiling zvec_x_b_a_b.F... Compiling zvec_x_b_b_a.F... Compiling zvec_x_b_b_b.F... Compiling zvec_x_b_c.F... Compiling zvec_x_b_d_a.F... Compiling zvec_x_b_d_b.F... Compiling zvec_x_b_e_a.F... Compiling zvec_x_b_e_b.F... Compiling zvec_x_b_f.F... Compiling zvec_x_c_a.F... Compiling zvec_x_c_b.F... Compiling ccsd_zvec.F... Compiling wdm_hh_mo_a.F... Compiling wdm_hh_mo_b_a_a.F... Compiling wdm_hh_mo_b_a_b.F... Compiling wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... Compiling wdm_hh_mo_c_a.F... Compiling wdm_hh_mo_c_b_a.F... Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_a.F... Compiling wdm_hh_mo_c_c_b.F... Compiling wdm_hh_mo_c_d.F... Compiling wdm_hh_mo_c_e_a.F... Compiling wdm_hh_mo_c_e_b.F... Compiling wdm_hh_mo_c_f_a.F... Compiling wdm_hh_mo_c_f_b.F... Compiling wdm_hh_mo_d.F... Compiling wdm_hp_mo_a.F... Compiling wdm_hp_mo_b_a_a.F... Compiling wdm_hp_mo_b_a_b.F... Compiling wdm_hp_mo_b_b_a.F... Compiling wdm_hp_mo_b_b_b.F... Compiling wdm_hp_mo_b_c.F... Compiling wdm_hp_mo_b_d_a.F... Compiling wdm_hp_mo_b_d_b.F... Compiling wdm_hp_mo_b_e_a.F... Compiling wdm_hp_mo_b_e_b.F... Compiling wdm_hp_mo_b_f.F... Compiling wdm_hp_mo_c.F... Compiling wdm_pp_mo_a.F... Compiling wdm_pp_mo_b_a_a.F... Compiling wdm_pp_mo_b_a_b.F... Compiling wdm_pp_mo_b_b_a.F... Compiling wdm_pp_mo_b_b_b.F... Compiling wdm_pp_mo_b_c.F... Compiling wdm_pp_mo_b_d_a.F... Compiling wdm_pp_mo_b_d_b.F... Compiling wdm_pp_mo_b_e_a.F... Compiling wdm_pp_mo_b_e_b.F... Compiling wdm_pp_mo_b_f.F... Compiling tce_grad_tidy.F... Compiling tce_ccsd_1prdm.F... Compiling tce_dens_hhhh_offset.F... Compiling tce_dens_hhhp_offset.F... Compiling tce_dens_hhpp_offset.F... Compiling tce_dens_hphh_offset.F... Compiling tce_dens_hphp_offset.F... Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphh_offset.F... Compiling tce_dens_pphp_offset.F... Compiling tce_dens_pppp_offset.F... Compiling tce_zvec_x1_offset.F... Compiling tce_2pdm_offset.F... Compiling put_2pdm_hhhh.F... Compiling put_2pdm_hhhp.F... Compiling put_2pdm_hhpp.F... Compiling put_2pdm_hphh.F... Compiling put_2pdm_hphp.F... Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphh.F... Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... Compiling tce_1pdm_offset.F... Compiling put_1pdm_hh.F... Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... Compiling ao_tiles.F... Compiling btrans1.F... Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... Compiling tce_grad1.F... Compiling tce_grad2.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) | 2 201 | $ ocdfit = .false. 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling sym_2pdm_ao.F... Compiling btrans2.F... Compiling eomccsd_energy.F... Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... Compiling eomccsd_2pdm_hhhp_mo.F... Compiling eomccsd_2pdm_hhpp_mo.F... Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_hphp_mo.F... Compiling eomccsd_2pdm_hppp_mo.F... Compiling eomccsd_2pdm_pphh_mo.F... Compiling eomccsd_2pdm_pphp_mo.F... Compiling eomccsd_2pdm_pppp_mo.F... Compiling eomccsd_z1.F... Compiling eomccsd_z2.F... Compiling eomccsd_2pdm_pphh_zvec_mo.F... Compiling eomccsd_1pdm_hp_mo.F... Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x1_grad.F... Compiling eomccsd_x2_grad.F... Compiling tce_eom_xdiagon_grad.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/gradients' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/gradients' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a tce_gradient.o ccsd_energy.o ccsd_left.o ccsd_gradient.o ccsd_1pdm_hh_mo.o ccsd_1pdm_pp_mo.o ccsd_1pdm_hp_mo.o ccsd_1pdm_ph_mo.o ccsd_2pdm_hhhh_mo.o ccsd_2pdm_hhhp_mo.o ccsd_2pdm_hhpp_mo.o ccsd_2pdm_hphh_mo.o ccsd_2pdm_hphp_mo.o ccsd_2pdm_hppp_mo.o ccsd_2pdm_pphh_mo.o ccsd_2pdm_pphp_mo.o ccsd_2pdm_pppp_mo.o zvec_x_a_a.o zvec_x_a_b_a.o zvec_x_a_b_b.o zvec_x_a_c_a.o zvec_x_a_c_b.o zvec_x_a_d.o zvec_x_a_e_a.o zvec_x_a_e_b.o zvec_x_a_f_a.o zvec_x_a_f_b.o zvec_x_b_a_a.o zvec_x_b_a_b.o zvec_x_b_b_a.o zvec_x_b_b_b.o zvec_x_b_c.o zvec_x_b_d_a.o zvec_x_b_d_b.o zvec_x_b_e_a.o zvec_x_b_e_b.o zvec_x_b_f.o zvec_x_c_a.o zvec_x_c_b.o ccsd_zvec.o wdm_hh_mo_a.o wdm_hh_mo_b_a_a.o wdm_hh_mo_b_a_b.o wdm_hh_mo_b_b_a.o wdm_hh_mo_b_b_b.o wdm_hh_mo_c_a.o wdm_hh_mo_c_b_a.o wdm_hh_mo_c_b_b.o wdm_hh_mo_c_c_a.o wdm_hh_mo_c_c_b.o wdm_hh_mo_c_d.o wdm_hh_mo_c_e_a.o wdm_hh_mo_c_e_b.o wdm_hh_mo_c_f_a.o wdm_hh_mo_c_f_b.o wdm_hh_mo_d.o wdm_hp_mo_a.o wdm_hp_mo_b_a_a.o wdm_hp_mo_b_a_b.o wdm_hp_mo_b_b_a.o wdm_hp_mo_b_b_b.o wdm_hp_mo_b_c.o wdm_hp_mo_b_d_a.o wdm_hp_mo_b_d_b.o wdm_hp_mo_b_e_a.o wdm_hp_mo_b_e_b.o wdm_hp_mo_b_f.o wdm_hp_mo_c.o wdm_pp_mo_a.o wdm_pp_mo_b_a_a.o wdm_pp_mo_b_a_b.o wdm_pp_mo_b_b_a.o wdm_pp_mo_b_b_b.o wdm_pp_mo_b_c.o wdm_pp_mo_b_d_a.o wdm_pp_mo_b_d_b.o wdm_pp_mo_b_e_a.o wdm_pp_mo_b_e_b.o wdm_pp_mo_b_f.o tce_grad_tidy.o tce_ccsd_1prdm.o tce_dens_hhhh_offset.o tce_dens_hhhp_offset.o tce_dens_hhpp_offset.o tce_dens_hphh_offset.o tce_dens_hphp_offset.o tce_dens_hppp_offset.o tce_dens_pphh_offset.o tce_dens_pphp_offset.o tce_dens_pppp_offset.o tce_zvec_x1_offset.o tce_2pdm_offset.o put_2pdm_hhhh.o put_2pdm_hhhp.o put_2pdm_hhpp.o put_2pdm_hphh.o put_2pdm_hphp.o put_2pdm_hppp.o put_2pdm_pphh.o put_2pdm_pphp.o put_2pdm_pppp.o tce_1pdm_offset.o put_1pdm_hh.o put_1pdm_hp.o put_1pdm_ph.o put_1pdm_ph_2.o put_1pdm_pp.o put_1pwdm_hp.o ao_tiles.o btrans1.o ao_1prdm_write.o tce_gradients_doit.o tce_grad_force.o tce_grad1.o tce_grad2.o sym_2pdm_ao.o btrans2.o eomccsd_energy.o eomccsd_left.o eomccsd_gradients.o eomccsd_1pdm_hh_mo.o eomccsd_1pdm_pp_mo.o tce_eomccsd_1prdm.o eomccsd_2pdm_hhhh_mo.o eomccsd_2pdm_hhhp_mo.o eomccsd_2pdm_hhpp_mo.o eomccsd_2pdm_hphh_mo.o eomccsd_2pdm_hphp_mo.o eomccsd_2pdm_hppp_mo.o eomccsd_2pdm_pphh_mo.o eomccsd_2pdm_pphp_mo.o eomccsd_2pdm_pppp_mo.o eomccsd_z1.o eomccsd_z2.o eomccsd_2pdm_pphh_zvec_mo.o eomccsd_1pdm_hp_mo.o eomccsd_1pdm_ph_mo.o eomccsd_x1_grad.o eomccsd_x2_grad.o tce_eom_xdiagon_grad.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/gradients' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/gradients' Making all in ccsd gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd' Compiling ccsd_e.F... Compiling ccsd_t1.F... Compiling ccsd_t2.F... Compiling cc2_t1.F... Compiling cc2_t2.F... Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_pp.F... Compiling icsd_t1.F... Compiling icsd_t2.F... Compiling ccsd_kernels.F... Compiling ccsd_t2_7.F... Compiling ccsd_t2_8.F... Compiling tce_1b_dens_print.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a ccsd_e.o ccsd_t1.o ccsd_t2.o cc2_t1.o cc2_t2.o ccsd_1prdm.o ccsd_1prdm_hh.o ccsd_1prdm_hp.o ccsd_1prdm_ph.o ccsd_1prdm_pp.o icsd_t1.o icsd_t2.o ccsd_kernels.o ccsd_t2_7.o ccsd_t2_8.o tce_1b_dens_print.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd' Making all in ccsd_lambda gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_lambda' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_lambda' Compiling ccsd_lambda1_1.F... Compiling ccsd_lambda1_2.F... Compiling ccsd_lambda2.F... Compiling ccsd_density1.F... Compiling ccsd_lambda1_mod.F... ccsd_lambda1_mod.F:5436:72: 5436 | &+nvab) * (h6b_2 - 1))))) | 1 Warning: Missing actual argument for argument '_formal_44' at (1) gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_lambda' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_lambda' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a ccsd_lambda1_1.o ccsd_lambda1_2.o ccsd_lambda2.o ccsd_density1.o ccsd_lambda1_mod.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_lambda' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_lambda' Making all in eomccsd gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd' Compiling eomccsd_x1.F... Compiling eomccsd_x2.F... Compiling eomccsd_y1.F... Compiling eomccsd_y2.F... Compiling eomccsd_density1.F... Compiling eomccsd_denominator.F... Compiling cc2_x1.F... Compiling cc2_x2.F... Compiling eomccsd_1prdm.F... Compiling eomccsd_1prdm_hh.F... Compiling eomccsd_1prdm_hp.F... Compiling eomccsd_1prdm_ph.F... Compiling eomccsd_1prdm_pp.F... Compiling eomccsd_x1_old.F... Compiling eomccsd_x2_old.F... Compiling eomicsd_x1.F... Compiling eomicsd_x2.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a eomccsd_x1.o eomccsd_x2.o eomccsd_y1.o eomccsd_y2.o eomccsd_density1.o eomccsd_denominator.o cc2_x1.o cc2_x2.o eomccsd_1prdm.o eomccsd_1prdm_hh.o eomccsd_1prdm_hp.o eomccsd_1prdm_ph.o eomccsd_1prdm_pp.o eomccsd_x1_old.o eomccsd_x2_old.o eomicsd_x1.o eomicsd_x2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd' Making all in ccsd_t gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_t' Compiling cr_ccsd_t.F... Compiling lr_ccsd_t.F... gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_t' Compiling ccsd_t.F... Compiling ccsd_t_doubles.F... Compiling ccsd_t_singles.F... Compiling lambda_ccsd_t.F... Compiling lambda_ccsd_t_left.F... Compiling ccsd_t_doubles_l.F... Compiling ccsd_t_singles_l.F... Compiling ccsd2_t.F... Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... Compiling ccsd2_q_left.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] ccsd2_q.F:32:21: 32 | integer k_right,l_right | ^ note: 'k_right' declared here ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] ccsd2_t.F:35:21: 35 | integer k_right,l_right | ^ note: 'k_right' declared here ccsd2_t.F:80:72: 80 | 4 l_i1_offset_5,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] ccsd2_t.F:36:20: 36 | integer k_left,l_left | ^ note: 'k_left' declared here Compiling ccsd2_q_right.F... Compiling ccsdt2_q.F... ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] ccsd2_q.F:33:20: 33 | integer k_left,l_left | ^ note: 'k_left' declared here Compiling ccsdt2_q_left.F... ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] ccsdt2_q.F:42:21: 42 | integer k_right,l_right | ^ note: 'k_right' declared here ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] ccsdt2_q.F:43:20: 43 | integer k_left,l_left | ^ note: 'k_left' declared here Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right_3' is used uninitialized [-Wuninitialized] cr_qcisd_t.F:221:23: 221 | integer k_right_3,l_right_3 | ^ note: 'k_right_3' declared here cr_qcisd_t.F:263:72: 263 | 2 l_i1_offset_3,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_denom' is used uninitialized [-Wuninitialized] cr_qcisd_t.F:222:21: 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here Compiling ccsd_t_restart.F... Compiling ccsd_t_6dts.F... ccsd_t_restart.F:82:21: 59 | 1 ccsd_t_restart_begin)) then | 2 ...... 82 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). ccsd_t_restart.F:87:23: 62 | 1 ccsd_t_restart_begin)) then | 2 ...... 87 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... Compiling ccsd_t_transpose.F... Compiling offl_ccsd_t_doubles_l.F... Compiling ccsd_t_kernels_omp.F... Compiling tce_hashnsort.F... Compiling ccsd_t_pstat.F... Compiling ccsd_t_dot.F... Compiling ccsd_t_neword.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_t' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_t' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a cr_ccsd_t.o lr_ccsd_t.o ccsd_t.o ccsd_t_doubles.o ccsd_t_singles.o lambda_ccsd_t.o lambda_ccsd_t_left.o ccsd_t_doubles_l.o ccsd_t_singles_l.o ccsd2_t.o ccsd2_t_left.o ccsd2_q.o ccsd2_q_left.o ccsd2_q_right.o ccsdt2_q.o ccsdt2_q_left.o ccsdt2_q_right.o cr_ccsd_t_D.o cr_ccsd_t_E.o cr_ccsd_t_N.o lr_ccsd_tq.o cr_qcisd_t.o m2_dot_m1t1.o ccsd_t_restart.o ccsd_t_6dts.o ccsd_t_singles_l_6dts.o ccsd_t_doubles_l_6dts.o ccsd_t_dts_kernels_omp.o ccsd_t_transpose.o offl_ccsd_t_doubles_l.o ccsd_t_kernels_omp.o tce_hashnsort.o ccsd_t_pstat.o ccsd_t_dot.o ccsd_t_neword.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_t' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_t' Making all in cr-eomccsd_t gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr-eomccsd_t' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr-eomccsd_t' Compiling c1_c1.F... Compiling c2_c2.F... Compiling cr_eomccsd_t.F... Compiling cr_eomccsd_t_gr.F... cr_eomccsd_t.F:279:72: 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] cr_eomccsd_t.F:85:20: 85 | integer k_left,l_left | ^ note: 'k_left' declared here cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_t.F:83:21: 83 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here Compiling t2t12.F... cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' is used uninitialized [-Wuninitialized] cr_eomccsd_t_gr.F:64:22: 64 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here cr_eomccsd_t_gr.F:153:72: 153 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' is used uninitialized [-Wuninitialized] cr_eomccsd_t_gr.F:66:20: 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here Compiling nr0.F... Compiling c1excit2.F... Compiling c2excit2.F... Compiling q3rexpt2.F... Compiling cr_s_m3.F... Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1.F... Compiling cr_eomccsd_t_n2_1_1.F... Compiling offset_cr_eomccsd_t_n2_1_1.F... Compiling cr_eomccsd_t_n2_1_1_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_1.F... Compiling cr_eomccsd_t_n2_1_1_2.F... Compiling cr_eomccsd_t_n2_1_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_1_2_2.F... Compiling cr_eomccsd_t_n2_1_1_3.F... Compiling cr_eomccsd_t_n2_1_2.F... Compiling cr_eomccsd_t_n2_1_3.F... Compiling cr_eomccsd_t_n2_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_1.F... Compiling cr_eomccsd_t_n2_1_3_2.F... Compiling cr_eomccsd_t_n2_1_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... Compiling cr_eomccsd_t_n2_1_3_3.F... Compiling cr_eomccsd_t_n2_1_4.F... Compiling cr_eomccsd_t_n2_1_4_1.F... Compiling offset_cr_eomccsd_t_n2_1_4_1.F... Compiling cr_eomccsd_t_n2_1_5.F... Compiling cr_eomccsd_t_n2_1_5_1.F... Compiling offset_cr_eomccsd_t_n2_1_5_1.F... Compiling cr_eomccsd_t_n2_1_6.F... Compiling cr_eomccsd_t_n2_1_6_1.F... Compiling offset_cr_eomccsd_t_n2_1_6_1.F... Compiling cr_eomccsd_t_n2_1_7.F... Compiling cr_eomccsd_t_n2_1_7_1.F... Compiling offset_cr_eomccsd_t_n2_1_7_1.F... Compiling cr_eomccsd_t_n2_1_7_2.F... Compiling cr_eomccsd_t_n2_1_8.F... Compiling cr_eomccsd_t_n2_1_8_1.F... Compiling offset_cr_eomccsd_t_n2_1_8_1.F... Compiling cr_eomccsd_t_n2_1_8_2.F... Compiling cr_eomccsd_t_n2_1_9.F... Compiling cr_eomccsd_t_n2_2.F... Compiling cr_eomccsd_t_n2_2_1.F... Compiling offset_cr_eomccsd_t_n2_2_1.F... Compiling cr_eomccsd_t_n2_2_1_1.F... Compiling offset_cr_eomccsd_t_n2_2_1_1.F... Compiling cr_eomccsd_t_n2_2_1_2.F... Compiling cr_eomccsd_t_n2_2_1_3.F... Compiling cr_eomccsd_t_n2_2_1_4.F... Compiling cr_eomccsd_t_n2_3.F... Compiling cr_eomccsd_t_n2_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_1.F... Compiling cr_eomccsd_t_n2_3_2.F... Compiling cr_eomccsd_t_n2_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_3_2_1.F... Compiling cr_eomccsd_t_n2_3_3.F... Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_3_1.F... Compiling cr_eomccsd_t_n2_3_3_2.F... Compiling cr_eomccsd_t_n2_3_4.F... Compiling cr_eomccsd_t_n2_4.F... Compiling cr_eomccsd_t_n2_4_1.F... Compiling offset_cr_eomccsd_t_n2_4_1.F... Compiling cr_eomccsd_t_n2_4_1_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_1.F... Compiling cr_eomccsd_t_n2_4_1_2.F... Compiling cr_eomccsd_t_n2_4_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_2_1.F... Compiling cr_eomccsd_t_n2_4_1_3.F... Compiling cr_eomccsd_t_n2_4_1_3_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_3_1.F... Compiling cr_eomccsd_t_n2_4_1_4.F... Compiling cr_eomccsd_t_n2_4_2.F... Compiling cr_eomccsd_t_n2_4_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2.F... Compiling cr_eomccsd_t_n2_4_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2_2.F... Compiling cr_eomccsd_t_n2_4_2_3.F... Compiling cr_eomccsd_t_n2_4_2_4.F... Compiling cr_eomccsd_t_n2_5.F... Compiling cr_eomccsd_t_n2_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_1.F... Compiling cr_eomccsd_t_n2_5_2.F... Compiling cr_eomccsd_t_n2_5_2_1.F... Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2.F... Compiling cr_eomccsd_t_n2_5_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_5_2_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2_2.F... Compiling cr_eomccsd_t_n2_5_2_3.F... Compiling cr_eomccsd_t_n2_5_3.F... Compiling cr_eomccsd_t_n2_5_3_1.F... Compiling offset_cr_eomccsd_t_n2_5_3_1.F... Compiling cr_eomccsd_t_n2_5_3_2.F... Compiling cr_eomccsd_t_n2_5_4.F... Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling offset_cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4_2.F... Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... Compiling cr_eomccsd_t_n2_6.F... Compiling cr_eomccsd_t_n2_6_1.F... Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_2.F... Compiling cr_eomccsd_t_n2_6_3.F... Compiling cr_eomccsd_t_n2_6_3_1.F... Compiling offset_cr_eomccsd_t_n2_6_3_1.F... Compiling cr_eomccsd_t_n2_6_3_2.F... Compiling cr_eomccsd_t_n2_6_4.F... Compiling creomccsd_t_n2_mem.F... Compiling q3rexpt2_6dts.F... Compiling creomccsd_t_n2_mem_6dts.F... Compiling cr_eomccsd_t_6dts.F... Compiling cr_ccsd_t_N_6dts.F... Compiling cr_ccsd_t_E_6dts.F... Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... cr_eomccsd_t_6dts.F:294:72: 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] cr_eomccsd_t_6dts.F:97:20: 97 | integer k_left,l_left | ^ note: 'k_left' declared here cr_eomccsd_t_6dts.F:280:72: 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_t_6dts.F:95:21: 95 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: 93 | integer k_left,l_left | ^ note: 'k_left' declared here cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: 91 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr-eomccsd_t' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr-eomccsd_t' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a c1_c1.o c2_c2.o cr_eomccsd_t.o cr_eomccsd_t_gr.o t2t12.o nr0.o c1excit2.o c2excit2.o q3rexpt2.o cr_s_m3.o cr_eomccsd_t_n2.o cr_eomccsd_t_n2_1.o cr_eomccsd_t_n2_1_1.o offset_cr_eomccsd_t_n2_1_1.o cr_eomccsd_t_n2_1_1_1.o offset_cr_eomccsd_t_n2_1_1_1.o cr_eomccsd_t_n2_1_1_2.o cr_eomccsd_t_n2_1_1_2_1.o offset_cr_eomccsd_t_n2_1_1_2_1.o cr_eomccsd_t_n2_1_1_2_2.o cr_eomccsd_t_n2_1_1_3.o cr_eomccsd_t_n2_1_2.o cr_eomccsd_t_n2_1_3.o cr_eomccsd_t_n2_1_3_1.o offset_cr_eomccsd_t_n2_1_3_1.o cr_eomccsd_t_n2_1_3_2.o cr_eomccsd_t_n2_1_3_2_1.o offset_cr_eomccsd_t_n2_1_3_2_1.o cr_eomccsd_t_n2_1_3_3.o cr_eomccsd_t_n2_1_4.o cr_eomccsd_t_n2_1_4_1.o offset_cr_eomccsd_t_n2_1_4_1.o cr_eomccsd_t_n2_1_5.o cr_eomccsd_t_n2_1_5_1.o offset_cr_eomccsd_t_n2_1_5_1.o cr_eomccsd_t_n2_1_6.o cr_eomccsd_t_n2_1_6_1.o offset_cr_eomccsd_t_n2_1_6_1.o cr_eomccsd_t_n2_1_7.o cr_eomccsd_t_n2_1_7_1.o offset_cr_eomccsd_t_n2_1_7_1.o cr_eomccsd_t_n2_1_7_2.o cr_eomccsd_t_n2_1_8.o cr_eomccsd_t_n2_1_8_1.o offset_cr_eomccsd_t_n2_1_8_1.o cr_eomccsd_t_n2_1_8_2.o cr_eomccsd_t_n2_1_9.o cr_eomccsd_t_n2_2.o cr_eomccsd_t_n2_2_1.o offset_cr_eomccsd_t_n2_2_1.o cr_eomccsd_t_n2_2_1_1.o offset_cr_eomccsd_t_n2_2_1_1.o cr_eomccsd_t_n2_2_1_2.o cr_eomccsd_t_n2_2_1_3.o cr_eomccsd_t_n2_2_1_4.o cr_eomccsd_t_n2_3.o cr_eomccsd_t_n2_3_1.o offset_cr_eomccsd_t_n2_3_1.o cr_eomccsd_t_n2_3_2.o cr_eomccsd_t_n2_3_2_1.o offset_cr_eomccsd_t_n2_3_2_1.o cr_eomccsd_t_n2_3_3.o cr_eomccsd_t_n2_3_3_1.o offset_cr_eomccsd_t_n2_3_3_1.o cr_eomccsd_t_n2_3_3_2.o cr_eomccsd_t_n2_3_4.o cr_eomccsd_t_n2_4.o cr_eomccsd_t_n2_4_1.o offset_cr_eomccsd_t_n2_4_1.o cr_eomccsd_t_n2_4_1_1.o offset_cr_eomccsd_t_n2_4_1_1.o cr_eomccsd_t_n2_4_1_2.o cr_eomccsd_t_n2_4_1_2_1.o offset_cr_eomccsd_t_n2_4_1_2_1.o cr_eomccsd_t_n2_4_1_3.o cr_eomccsd_t_n2_4_1_3_1.o offset_cr_eomccsd_t_n2_4_1_3_1.o cr_eomccsd_t_n2_4_1_4.o cr_eomccsd_t_n2_4_2.o cr_eomccsd_t_n2_4_2_1.o offset_cr_eomccsd_t_n2_4_2_1.o cr_eomccsd_t_n2_4_2_2.o cr_eomccsd_t_n2_4_2_2_1.o offset_cr_eomccsd_t_n2_4_2_2_1.o cr_eomccsd_t_n2_4_2_2_2.o cr_eomccsd_t_n2_4_2_3.o cr_eomccsd_t_n2_4_2_4.o cr_eomccsd_t_n2_5.o cr_eomccsd_t_n2_5_1.o offset_cr_eomccsd_t_n2_5_1.o cr_eomccsd_t_n2_5_2.o cr_eomccsd_t_n2_5_2_1.o offset_cr_eomccsd_t_n2_5_2_1.o cr_eomccsd_t_n2_5_2_2.o cr_eomccsd_t_n2_5_2_2_1.o offset_cr_eomccsd_t_n2_5_2_2_1.o cr_eomccsd_t_n2_5_2_2_2.o cr_eomccsd_t_n2_5_2_3.o cr_eomccsd_t_n2_5_3.o cr_eomccsd_t_n2_5_3_1.o offset_cr_eomccsd_t_n2_5_3_1.o cr_eomccsd_t_n2_5_3_2.o cr_eomccsd_t_n2_5_4.o cr_eomccsd_t_n2_5_4_1.o offset_cr_eomccsd_t_n2_5_4_1.o cr_eomccsd_t_n2_5_4_2.o cr_eomccsd_t_n2_5_5.o cr_eomccsd_t_n2_5_5_1.o offset_cr_eomccsd_t_n2_5_5_1.o cr_eomccsd_t_n2_5_5_2.o cr_eomccsd_t_n2_5_6.o cr_eomccsd_t_n2_6.o cr_eomccsd_t_n2_6_1.o offset_cr_eomccsd_t_n2_6_1.o cr_eomccsd_t_n2_6_2.o cr_eomccsd_t_n2_6_3.o cr_eomccsd_t_n2_6_3_1.o offset_cr_eomccsd_t_n2_6_3_1.o cr_eomccsd_t_n2_6_3_2.o cr_eomccsd_t_n2_6_4.o creomccsd_t_n2_mem.o q3rexpt2_6dts.o creomccsd_t_n2_mem_6dts.o cr_eomccsd_t_6dts.o cr_ccsd_t_N_6dts.o cr_ccsd_t_E_6dts.o cr_eomccsd_t_6dts_d4d5_parallel.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr-eomccsd_t' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr-eomccsd_t' Making all in lrh gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lrh' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lrh' Compiling tce_loc_j1.F... Compiling tce_loc_j2.F... tce_loc_j2.F:104:72: 104 | ih4alpha=int_mb(k_offset+h4alpha-1)+h4 | ^ Warning: 'h4alpha' may be used uninitialized [-Wmaybe-uninitialized] tce_loc_j2.F:49:21: 49 | integer h4alpha | ^ note: 'h4alpha' was declared here tce_loc_j2.F:103:72: 103 | ip2alpha=int_mb(k_offset+p2alpha-1)+p2 | ^ Warning: 'p2alpha' may be used uninitialized [-Wmaybe-uninitialized] tce_loc_j2.F:48:21: 48 | integer p2alpha | ^ note: 'p2alpha' was declared here tce_loc_j2.F:102:43: 102 | if(restricted.and.(spin_sum.eq.6)) then | ^ Warning: 'spin_sum' may be used uninitialized [-Wmaybe-uninitialized] tce_loc_j2.F:47:22: 47 | integer spin_sum,spin_suml | ^ note: 'spin_sum' was declared here tce_loc_j2.F:159:41: 159 | 1 (ih4alpha.eq.iha3).or.(ih4alpha.eq.iha4)) THEN | ^ Warning: 'ih4alpha' may be used uninitialized [-Wmaybe-uninitialized] tce_loc_j2.F:51:22: 51 | integer ih4alpha | ^ note: 'ih4alpha' was declared here tce_loc_j2.F:159:41: 159 | 1 (ih4alpha.eq.iha3).or.(ih4alpha.eq.iha4)) THEN | ^ Warning: 'ip2alpha' may be used uninitialized [-Wmaybe-uninitialized] tce_loc_j2.F:50:22: 50 | integer ip2alpha | ^ note: 'ip2alpha' was declared here gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lrh' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lrh' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a tce_loc_j1.o tce_loc_j2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lrh' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lrh' Making all in emb gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/emb' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/emb' Compiling c1v.F... Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... emb2.F:317:72: 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] emb2.F:81:19: 81 | integer k_den,l_den | ^ note: 'k_den' declared here emb2.F:308:72: 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] emb2.F:83:22: 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here emb2.F:295:72: 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] emb2.F:82:22: 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here emb2.F:313:72: 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] emb2.F:92:20: 92 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here emb2.F:326:72: 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] emb2.F:129:20: 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here emb2.F:341:72: 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] emb2.F:131:25: 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here emb1.F:312:72: 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] emb1.F:79:19: 79 | integer k_den,l_den | ^ note: 'k_den' declared here emb1.F:303:72: 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] emb1.F:81:22: 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here emb1.F:288:72: 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] emb1.F:80:22: 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here emb1.F:308:72: 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] emb1.F:89:20: 89 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here emb1.F:321:72: 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] emb1.F:126:20: 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here emb1.F:336:72: 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] emb1.F:128:25: 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/emb' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/emb' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a c1v.o c2vt1_s.o emb1.o emb2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/emb' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/emb' Making all in ccd gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccd' Compiling ccd_e.F... Compiling ccd_t2.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a ccd_e.o ccd_t2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccd' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccd' Making all in lccd gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccd' Compiling lccd_e.F... Compiling lccd_t2.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a lccd_e.o lccd_t2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccd' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccd' Making all in lccsd gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccsd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccsd' Compiling lccsd_e.F... Compiling lccsd_t1.F... Compiling lccsd_t2.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccsd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccsd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a lccsd_e.o lccsd_t1.o lccsd_t2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccsd' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/lccsd' Making all in qcisd gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/qcisd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/qcisd' Compiling qcisd_e.F... Compiling qcisd_t1.F... Compiling qcisd_t2.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/qcisd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/qcisd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a qcisd_e.o qcisd_t1.o qcisd_t2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/qcisd' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/qcisd' Making all in cc3 gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cc3' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cc3' Compiling cc3_t3.F... Compiling ccsdt1b_t3.F... Compiling ccsdt2_t3.F... Compiling ccsdt3_t3.F... Compiling eomccsdt1_x3.F... Compiling eomcc3_x3.F... Compiling eomccsdt3_x3.F... Compiling cc3_lambda3.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cc3' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cc3' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a cc3_t3.o ccsdt1b_t3.o ccsdt2_t3.o ccsdt3_t3.o eomccsdt1_x3.o eomcc3_x3.o eomccsdt3_x3.o cc3_lambda3.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cc3' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cc3' Making all in mbpt1 gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt1' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt1' Compiling mbpt1_t1.F... Compiling mbpt1_t2.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt1' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt1' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a mbpt1_t1.o mbpt1_t2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt1' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt1' Making all in mbpt2 gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt2' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt2' Compiling mbpt2_e.F... Compiling mbpt2_t1.F... Compiling mbpt2_t2.F... Compiling mbpt2_t2_b.F... Compiling mbpt2_t3.F... Compiling mbpt2_t1_sd.F... Compiling mbpt2_t2_sd.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt2' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt2' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a mbpt2_e.o mbpt2_t1.o mbpt2_t2.o mbpt2_t2_b.o mbpt2_t3.o mbpt2_t1_sd.o mbpt2_t2_sd.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt2' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt2' Making all in mbpt3 gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt3' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt3' Compiling mbpt3_e.F... Compiling mbpt3_t1.F... Compiling mbpt3_t2.F... Compiling mbpt3_t1_sd.F... Compiling mbpt3_t2_sd.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt3' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt3' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a mbpt3_e.o mbpt3_t1.o mbpt3_t2.o mbpt3_t1_sd.o mbpt3_t2_sd.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt3' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt3' Making all in mbpt4 gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt4' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt4' Compiling mbpt4_e.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt4' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt4' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a mbpt4_e.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt4' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/mbpt4' Making all in cis gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cis' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cis' Compiling cis.F... Compiling cis_x1.F... Compiling cis_xdiagon.F... Compiling cis_xtidy.F... Compiling cis_xguess.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cis' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cis' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a cis.o cis_x1.o cis_xdiagon.o cis_xtidy.o cis_xguess.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cis' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cis' Making all in cisd gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisd' Compiling cisd_e.F... Compiling cisd_c1.F... Compiling cisd_c2.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisd' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisd' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a cisd_e.o cisd_c1.o cisd_c2.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisd' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisd' Making all in cisdt gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdt' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdt' Compiling cisdt_e.F... Compiling cisdt_c1.F... Compiling cisdt_c2.F... Compiling cisdt_c3.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdt' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdt' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a cisdt_e.o cisdt_c1.o cisdt_c2.o cisdt_c3.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdt' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdt' Making all in cisdtq gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdtq' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdtq' Compiling cisdtq_e.F... Compiling cisdtq_c1.F... Compiling cisdtq_c2.F... Compiling cisdtq_c3.F... Compiling cisdtq_c4.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdtq' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdtq' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a cisdtq_e.o cisdtq_c1.o cisdtq_c2.o cisdtq_c3.o cisdtq_c4.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdtq' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cisdtq' Making all in ccsd_act gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_act' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_act' Compiling ccsd_ea.F... Compiling ccsd_t1a.F... Compiling ccsd_t2a.F... Compiling activity.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_act' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_act' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a ccsd_ea.o ccsd_t1a.o ccsd_t2a.o activity.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_act' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_act' Making all in eomccsd_act gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd_act' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd_act' Compiling eomccsd_x1a.F... Compiling eomccsd_x2a.F... Compiling q2na_hc1.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd_act' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd_act' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a eomccsd_x1a.o eomccsd_x2a.o q2na_hc1.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd_act' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsd_act' Making all in cr_eomccsd_t_act gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr_eomccsd_t_act' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr_eomccsd_t_act' Compiling cr_ccsd_t_E_act.F... Compiling cr_eomccsd_t_act.F... Compiling q3rexpt2_act.F... Compiling cr_ccsd_t_N_act.F... Compiling creomccsd_t_n2_act_mem.F... Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... cr_eomccsd_t_act.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] cr_eomccsd_t_act.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here cr_eomccsd_t_act.F:253:72: 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_t_act.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here cr_eomccsd_tasim.F:261:72: 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] cr_eomccsd_tasim.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here cr_eomccsd_tasim.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] cr_eomccsd_tasim.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr_eomccsd_t_act' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr_eomccsd_t_act' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a cr_ccsd_t_E_act.o cr_eomccsd_t_act.o q3rexpt2_act.o cr_ccsd_t_N_act.o creomccsd_t_n2_act_mem.o cr_eomccsd_tasim.o cr_eomt_simac.o ccsd_t_d_act.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr_eomccsd_t_act' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/cr_eomccsd_t_act' Making all in sort gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/sort' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/sort' Compiling tce_sort_4kg.c... Compiling tce_sort0.F... Compiling tce_sortacc0.f... Compiling new_sort2.F... Compiling new_sort4.F... Compiling new_sort6.F... Compiling tce_sort8.F... Compiling tce_sortacc8.F... Compiling tce_sort1.f... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/sort' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/sort' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a tce_sort_4kg.o tce_sort0.o tce_sortacc0.o new_sort2.o new_sort4.o new_sort6.o tce_sort8.o tce_sortacc8.o tce_sort1.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/sort' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/sort' Making all in ducc gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ducc' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ducc' gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT map_hcore.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT rot_vir.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT ducc.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT hh.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT hp.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT pp.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT hhhh.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT pppp.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT hhhp.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT ppph.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT hhpp.F gfortran14 -c -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -O2 -Wuninitialized -fno-aggressive-loop-optimizations -I. -I../include -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DDEBUG_PRINT hphp.F gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ducc' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ducc' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a map_hcore.o rot_vir.o ducc.o hh.o hp.o pp.o hhhh.o pppp.o hhhp.o ppph.o hhpp.o hphp.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ducc' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ducc' Making all in ucc4 gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ucc4' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ucc4' Compiling ucc4_e_new.F... Compiling ucc4_t1_new.F... Compiling ucc4_t2.F... Compiling ucc4_t2_t2_v_t.F... Compiling ucc4_t3.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ucc4' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ucc4' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a ucc4_e_new.o ucc4_t1_new.o ucc4_t2.o ucc4_t2_t2_v_t.o ucc4_t3.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ucc4' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ucc4' Making all in ccsdt gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt' Compiling ccsdt_e.F... Compiling ccsdt_t1.F... Compiling ccsdt_t2.F... Compiling ccsdt_t3.F... Compiling ccsdt_t1a.F... Compiling ccsdt_t2a.F... Compiling ccsdt_t3a.F... Compiling ccsdt_t3_1.F... Compiling ccsdt_t3_1_1.F... Compiling OFFSET_ccsdt_t3_1_1.F... Compiling ccsdt_t3_1_2.F... Compiling ccsdt_t3_1_2_1.F... Compiling OFFSET_ccsdt_t3_1_2_1.F... Compiling ccsdt_t3_1_2_2.F... Compiling ccsdt_t3_1_2_2_1.F... Compiling OFFSET_ccsdt_t3_1_2_2_1.F... Compiling ccsdt_t3_1_2_2_2.F... Compiling ccsdt_t3_1_2_3.F... Compiling ccsdt_t3_1_3.F... Compiling ccsdt_t3_1_3_1.F... Compiling OFFSET_ccsdt_t3_1_3_1.F... Compiling ccsdt_t3_1_3_2.F... Compiling ccsdt_t3_1_4.F... Compiling ccsdt_t3_1_4_1.F... Compiling OFFSET_ccsdt_t3_1_4_1.F... Compiling ccsdt_t3_1_4_2.F... Compiling ccsdt_t3_1_5.F... Compiling ccsdt_t3_1_5_1.F... Compiling OFFSET_ccsdt_t3_1_5_1.F... Compiling ccsdt_t3_1_5_2.F... Compiling ccsdt_t3_1_6.F... Compiling ccsdt_t3_1_7.F... Compiling ccsdt_t3_2.F... Compiling ccsdt_t3_2_1.F... Compiling OFFSET_ccsdt_t3_2_1.F... Compiling ccsdt_t3_2_2.F... Compiling ccsdt_t3_2_3.F... Compiling ccsdt_t3_2_3_1.F... Compiling OFFSET_ccsdt_t3_2_3_1.F... Compiling ccsdt_t3_2_3_2.F... Compiling ccsdt_t3_2_4.F... Compiling ccsdt_t3_2_5.F... Compiling ccsdt_t3_3.F... Compiling ccsdt_t3_3_1.F... Compiling OFFSET_ccsdt_t3_3_1.F... Compiling ccsdt_t3_3_2.F... Compiling ccsdt_t3_3_2_1.F... Compiling OFFSET_ccsdt_t3_3_2_1.F... Compiling ccsdt_t3_3_2_2.F... Compiling ccsdt_t3_3_3.F... Compiling ccsdt_t3_3_4.F... Compiling ccsdt_t3_4.F... Compiling ccsdt_t3_4_1.F... Compiling OFFSET_ccsdt_t3_4_1.F... Compiling ccsdt_t3_4_2.F... Compiling ccsdt_t3_4_3.F... Compiling ccsdt_t3_5.F... Compiling ccsdt_t3_5_1.F... Compiling OFFSET_ccsdt_t3_5_1.F... Compiling ccsdt_t3_5_2.F... Compiling ccsdt_t3_5_2_1.F... Compiling OFFSET_ccsdt_t3_5_2_1.F... Compiling ccsdt_t3_5_2_2.F... Compiling ccsdt_t3_5_3.F... Compiling ccsdt_t3_6.F... Compiling ccsdt_t3_6_1.F... Compiling OFFSET_ccsdt_t3_6_1.F... Compiling ccsdt_t3_6_2.F... Compiling ccsdt_t3_6_3.F... Compiling ccsdt_t3_7.F... Compiling ccsdt_t3_8.F... Compiling ccsdt_t3_8_1.F... Compiling OFFSET_ccsdt_t3_8_1.F... Compiling ccsdt_t3_8_1_1.F... Compiling OFFSET_ccsdt_t3_8_1_1.F... Compiling ccsdt_t3_8_1_2.F... Compiling ccsdt_t3_8_1_2_1.F... Compiling OFFSET_ccsdt_t3_8_1_2_1.F... Compiling ccsdt_t3_8_1_2_2.F... Compiling ccsdt_t3_8_1_3.F... Compiling ccsdt_t3_8_1_4.F... Compiling ccsdt_t3_8_2.F... Compiling ccsdt_t3_8_2_1.F... Compiling OFFSET_ccsdt_t3_8_2_1.F... Compiling ccsdt_t3_8_2_2.F... Compiling ccsdt_t3_8_3.F... Compiling ccsdt_t3_8_3_1.F... Compiling OFFSET_ccsdt_t3_8_3_1.F... Compiling ccsdt_t3_8_3_2.F... Compiling ccsdt_t3_8_4.F... Compiling ccsdt_t3_8_5.F... Compiling ccsdt_t3_8_5_1.F... Compiling OFFSET_ccsdt_t3_8_5_1.F... Compiling ccsdt_t3_9.F... Compiling ccsdt_t3_9_1.F... Compiling OFFSET_ccsdt_t3_9_1.F... Compiling ccsdt_t3a_1.F... Compiling ccsdt_t3a_1_1.F... Compiling OFFSET_ccsdt_t3a_1_1.F... Compiling ccsdt_t3a_1_2.F... Compiling ccsdt_t3a_1_2_1.F... Compiling OFFSET_ccsdt_t3a_1_2_1.F... Compiling ccsdt_t3a_1_2_2.F... Compiling ccsdt_t3a_1_2_2_1.F... Compiling OFFSET_ccsdt_t3a_1_2_2_1.F... Compiling ccsdt_t3a_1_2_2_2.F... Compiling ccsdt_t3a_1_2_3.F... Compiling ccsdt_t3a_1_3.F... Compiling ccsdt_t3a_1_3_1.F... Compiling OFFSET_ccsdt_t3a_1_3_1.F... Compiling ccsdt_t3a_1_3_2.F... Compiling ccsdt_t3a_1_4.F... Compiling ccsdt_t3a_1_4_1.F... Compiling OFFSET_ccsdt_t3a_1_4_1.F... Compiling ccsdt_t3a_1_4_2.F... Compiling ccsdt_t3a_1_5.F... Compiling ccsdt_t3a_1_5_1.F... Compiling OFFSET_ccsdt_t3a_1_5_1.F... Compiling ccsdt_t3a_1_5_2.F... Compiling ccsdt_t3a_1_6.F... Compiling ccsdt_t3a_1_7.F... Compiling ccsdt_t3a_2.F... Compiling ccsdt_t3a_2_1.F... Compiling OFFSET_ccsdt_t3a_2_1.F... Compiling ccsdt_t3a_2_2.F... Compiling ccsdt_t3a_2_3.F... Compiling ccsdt_t3a_2_3_1.F... Compiling OFFSET_ccsdt_t3a_2_3_1.F... Compiling ccsdt_t3a_2_3_2.F... Compiling ccsdt_t3a_2_4.F... Compiling ccsdt_t3a_2_5.F... Compiling ccsdt_t3a_3.F... Compiling ccsdt_t3a_3_1.F... Compiling OFFSET_ccsdt_t3a_3_1.F... Compiling ccsdt_t3a_3_2.F... Compiling ccsdt_t3a_3_2_1.F... Compiling OFFSET_ccsdt_t3a_3_2_1.F... Compiling ccsdt_t3a_3_2_2.F... Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_4.F... Compiling ccsdt_t3a_4.F... Compiling ccsdt_t3a_4_1.F... Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... Compiling ccsdt_t3a_4_3.F... Compiling ccsdt_t3a_5.F... Compiling ccsdt_t3a_5_1.F... Compiling OFFSET_ccsdt_t3a_5_1.F... Compiling ccsdt_t3a_5_2.F... Compiling ccsdt_t3a_5_2_1.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... Compiling ccsdt_t3a_5_2_2.F... Compiling ccsdt_t3a_5_3.F... Compiling ccsdt_t3a_6.F... Compiling ccsdt_t3a_6_1.F... Compiling OFFSET_ccsdt_t3a_6_1.F... Compiling ccsdt_t3a_6_2.F... Compiling ccsdt_t3a_6_3.F... Compiling ccsdt_t3a_7.F... Compiling ccsdt_t3a_8.F... Compiling ccsdt_t3a_8_1.F... Compiling OFFSET_ccsdt_t3a_8_1.F... Compiling ccsdt_t3a_8_1_1.F... Compiling OFFSET_ccsdt_t3a_8_1_1.F... Compiling ccsdt_t3a_8_1_2.F... Compiling ccsdt_t3a_8_1_2_1.F... Compiling OFFSET_ccsdt_t3a_8_1_2_1.F... Compiling ccsdt_t3a_8_1_2_2.F... Compiling ccsdt_t3a_8_1_3.F... Compiling ccsdt_t3a_8_1_4.F... Compiling ccsdt_t3a_8_2.F... Compiling ccsdt_t3a_8_2_1.F... Compiling OFFSET_ccsdt_t3a_8_2_1.F... Compiling ccsdt_t3a_8_2_2.F... Compiling ccsdt_t3a_8_3.F... Compiling ccsdt_t3a_8_3_1.F... Compiling OFFSET_ccsdt_t3a_8_3_1.F... Compiling ccsdt_t3a_8_3_2.F... Compiling ccsdt_t3a_8_4.F... Compiling ccsdt_t3a_8_5.F... Compiling ccsdt_t3a_8_5_1.F... Compiling OFFSET_ccsdt_t3a_8_5_1.F... Compiling ccsdt_t3a_9.F... Compiling ccsdt_t3a_9_1.F... Compiling OFFSET_ccsdt_t3a_9_1.F... Compiling acolo.F... Compiling acolo_o.F... Compiling acolo_o_1p.F... Compiling acolo_o_2p.F... Compiling acolo_1p_2h.F... Compiling acolo_2h.F... Compiling acolo_1h.F... Compiling acolo_1p_1h.F... Compiling acolo_2p_1h.F... Compiling acolo_1p.F... Compiling acolo_1a_2h.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a ccsdt_e.o ccsdt_t1.o ccsdt_t2.o ccsdt_t3.o ccsdt_t1a.o ccsdt_t2a.o ccsdt_t3a.o ccsdt_t3_1.o ccsdt_t3_1_1.o OFFSET_ccsdt_t3_1_1.o ccsdt_t3_1_2.o ccsdt_t3_1_2_1.o OFFSET_ccsdt_t3_1_2_1.o ccsdt_t3_1_2_2.o ccsdt_t3_1_2_2_1.o OFFSET_ccsdt_t3_1_2_2_1.o ccsdt_t3_1_2_2_2.o ccsdt_t3_1_2_3.o ccsdt_t3_1_3.o ccsdt_t3_1_3_1.o OFFSET_ccsdt_t3_1_3_1.o ccsdt_t3_1_3_2.o ccsdt_t3_1_4.o ccsdt_t3_1_4_1.o OFFSET_ccsdt_t3_1_4_1.o ccsdt_t3_1_4_2.o ccsdt_t3_1_5.o ccsdt_t3_1_5_1.o OFFSET_ccsdt_t3_1_5_1.o ccsdt_t3_1_5_2.o ccsdt_t3_1_6.o ccsdt_t3_1_7.o ccsdt_t3_2.o ccsdt_t3_2_1.o OFFSET_ccsdt_t3_2_1.o ccsdt_t3_2_2.o ccsdt_t3_2_3.o ccsdt_t3_2_3_1.o OFFSET_ccsdt_t3_2_3_1.o ccsdt_t3_2_3_2.o ccsdt_t3_2_4.o ccsdt_t3_2_5.o ccsdt_t3_3.o ccsdt_t3_3_1.o OFFSET_ccsdt_t3_3_1.o ccsdt_t3_3_2.o ccsdt_t3_3_2_1.o OFFSET_ccsdt_t3_3_2_1.o ccsdt_t3_3_2_2.o ccsdt_t3_3_3.o ccsdt_t3_3_4.o ccsdt_t3_4.o ccsdt_t3_4_1.o OFFSET_ccsdt_t3_4_1.o ccsdt_t3_4_2.o ccsdt_t3_4_3.o ccsdt_t3_5.o ccsdt_t3_5_1.o OFFSET_ccsdt_t3_5_1.o ccsdt_t3_5_2.o ccsdt_t3_5_2_1.o OFFSET_ccsdt_t3_5_2_1.o ccsdt_t3_5_2_2.o ccsdt_t3_5_3.o ccsdt_t3_6.o ccsdt_t3_6_1.o OFFSET_ccsdt_t3_6_1.o ccsdt_t3_6_2.o ccsdt_t3_6_3.o ccsdt_t3_7.o ccsdt_t3_8.o ccsdt_t3_8_1.o OFFSET_ccsdt_t3_8_1.o ccsdt_t3_8_1_1.o OFFSET_ccsdt_t3_8_1_1.o ccsdt_t3_8_1_2.o ccsdt_t3_8_1_2_1.o OFFSET_ccsdt_t3_8_1_2_1.o ccsdt_t3_8_1_2_2.o ccsdt_t3_8_1_3.o ccsdt_t3_8_1_4.o ccsdt_t3_8_2.o ccsdt_t3_8_2_1.o OFFSET_ccsdt_t3_8_2_1.o ccsdt_t3_8_2_2.o ccsdt_t3_8_3.o ccsdt_t3_8_3_1.o OFFSET_ccsdt_t3_8_3_1.o ccsdt_t3_8_3_2.o ccsdt_t3_8_4.o ccsdt_t3_8_5.o ccsdt_t3_8_5_1.o OFFSET_ccsdt_t3_8_5_1.o ccsdt_t3_9.o ccsdt_t3_9_1.o OFFSET_ccsdt_t3_9_1.o ccsdt_t3a_1.o ccsdt_t3a_1_1.o OFFSET_ccsdt_t3a_1_1.o ccsdt_t3a_1_2.o ccsdt_t3a_1_2_1.o OFFSET_ccsdt_t3a_1_2_1.o ccsdt_t3a_1_2_2.o ccsdt_t3a_1_2_2_1.o OFFSET_ccsdt_t3a_1_2_2_1.o ccsdt_t3a_1_2_2_2.o ccsdt_t3a_1_2_3.o ccsdt_t3a_1_3.o ccsdt_t3a_1_3_1.o OFFSET_ccsdt_t3a_1_3_1.o ccsdt_t3a_1_3_2.o ccsdt_t3a_1_4.o ccsdt_t3a_1_4_1.o OFFSET_ccsdt_t3a_1_4_1.o ccsdt_t3a_1_4_2.o ccsdt_t3a_1_5.o ccsdt_t3a_1_5_1.o OFFSET_ccsdt_t3a_1_5_1.o ccsdt_t3a_1_5_2.o ccsdt_t3a_1_6.o ccsdt_t3a_1_7.o ccsdt_t3a_2.o ccsdt_t3a_2_1.o OFFSET_ccsdt_t3a_2_1.o ccsdt_t3a_2_2.o ccsdt_t3a_2_3.o ccsdt_t3a_2_3_1.o OFFSET_ccsdt_t3a_2_3_1.o ccsdt_t3a_2_3_2.o ccsdt_t3a_2_4.o ccsdt_t3a_2_5.o ccsdt_t3a_3.o ccsdt_t3a_3_1.o OFFSET_ccsdt_t3a_3_1.o ccsdt_t3a_3_2.o ccsdt_t3a_3_2_1.o OFFSET_ccsdt_t3a_3_2_1.o ccsdt_t3a_3_2_2.o ccsdt_t3a_3_3.o ccsdt_t3a_3_4.o ccsdt_t3a_4.o ccsdt_t3a_4_1.o OFFSET_ccsdt_t3a_4_1.o ccsdt_t3a_4_2.o ccsdt_t3a_4_3.o ccsdt_t3a_5.o ccsdt_t3a_5_1.o OFFSET_ccsdt_t3a_5_1.o ccsdt_t3a_5_2.o ccsdt_t3a_5_2_1.o OFFSET_ccsdt_t3a_5_2_1.o ccsdt_t3a_5_2_2.o ccsdt_t3a_5_3.o ccsdt_t3a_6.o ccsdt_t3a_6_1.o OFFSET_ccsdt_t3a_6_1.o ccsdt_t3a_6_2.o ccsdt_t3a_6_3.o ccsdt_t3a_7.o ccsdt_t3a_8.o ccsdt_t3a_8_1.o OFFSET_ccsdt_t3a_8_1.o ccsdt_t3a_8_1_1.o OFFSET_ccsdt_t3a_8_1_1.o ccsdt_t3a_8_1_2.o ccsdt_t3a_8_1_2_1.o OFFSET_ccsdt_t3a_8_1_2_1.o ccsdt_t3a_8_1_2_2.o ccsdt_t3a_8_1_3.o ccsdt_t3a_8_1_4.o ccsdt_t3a_8_2.o ccsdt_t3a_8_2_1.o OFFSET_ccsdt_t3a_8_2_1.o ccsdt_t3a_8_2_2.o ccsdt_t3a_8_3.o ccsdt_t3a_8_3_1.o OFFSET_ccsdt_t3a_8_3_1.o ccsdt_t3a_8_3_2.o ccsdt_t3a_8_4.o ccsdt_t3a_8_5.o ccsdt_t3a_8_5_1.o OFFSET_ccsdt_t3a_8_5_1.o ccsdt_t3a_9.o ccsdt_t3a_9_1.o OFFSET_ccsdt_t3a_9_1.o acolo.o acolo_o.o acolo_o_1p.o acolo_o_2p.o acolo_1p_2h.o acolo_2h.o acolo_1h.o acolo_1p_1h.o acolo_2p_1h.o acolo_1p.o acolo_1a_2h.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt' Making all in ccsdt_lambda gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt_lambda' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt_lambda' Compiling ccsdt_lambda3.F... Compiling ccsdt_density1.F... Compiling ccsdt_lambda1.F... Compiling ccsdt_lambda1_1.F... Compiling ccsdt_lambda1_2.F... Compiling ccsdt_lambda1_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_1.F... Compiling ccsdt_lambda1_2_2.F... Compiling ccsdt_lambda1_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_2_1.F... Compiling ccsdt_lambda1_2_2_2.F... Compiling ccsdt_lambda1_2_3.F... Compiling ccsdt_lambda1_2_4.F... Compiling ccsdt_lambda1_3.F... Compiling ccsdt_lambda1_3_1.F... Compiling OFFSET_ccsdt_lambda1_3_1.F... Compiling ccsdt_lambda1_3_2.F... Compiling ccsdt_lambda1_3_3.F... Compiling ccsdt_lambda1_3_3_1.F... Compiling OFFSET_ccsdt_lambda1_3_3_1.F... Compiling ccsdt_lambda1_4.F... Compiling ccsdt_lambda1_5.F... Compiling ccsdt_lambda1_5_1.F... Compiling OFFSET_ccsdt_lambda1_5_1.F... Compiling ccsdt_lambda1_5_2.F... Compiling ccsdt_lambda1_5_2_1.F... Compiling OFFSET_ccsdt_lambda1_5_2_1.F... Compiling ccsdt_lambda1_5_2_2.F... Compiling ccsdt_lambda1_5_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_5_2_2_1.F... Compiling ccsdt_lambda1_5_2_2_2.F... Compiling ccsdt_lambda1_5_2_3.F... Compiling ccsdt_lambda1_5_2_4.F... Compiling ccsdt_lambda1_5_3.F... Compiling ccsdt_lambda1_5_3_1.F... Compiling OFFSET_ccsdt_lambda1_5_3_1.F... Compiling ccsdt_lambda1_5_3_2.F... Compiling ccsdt_lambda1_5_4.F... Compiling ccsdt_lambda1_5_5.F... Compiling ccsdt_lambda1_5_5_1.F... Compiling OFFSET_ccsdt_lambda1_5_5_1.F... Compiling ccsdt_lambda1_5_5_2.F... Compiling ccsdt_lambda1_5_6.F... Compiling ccsdt_lambda1_5_6_1.F... Compiling OFFSET_ccsdt_lambda1_5_6_1.F... Compiling ccsdt_lambda1_5_6_2.F... Compiling ccsdt_lambda1_5_7.F... Compiling ccsdt_lambda1_5_8.F... Compiling ccsdt_lambda1_6.F... Compiling ccsdt_lambda1_6_1.F... Compiling OFFSET_ccsdt_lambda1_6_1.F... Compiling ccsdt_lambda1_6_2.F... Compiling ccsdt_lambda1_6_2_1.F... Compiling OFFSET_ccsdt_lambda1_6_2_1.F... Compiling ccsdt_lambda1_6_2_2.F... Compiling ccsdt_lambda1_6_2_2_1.F... 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Compiling OFFSET_ccsdt_lambda2_18_1.F... Compiling ccsdt_lambda2_18_2.F... Compiling ccsdt_lambda2_19.F... Compiling ccsdt_lambda2_19_1.F... Compiling OFFSET_ccsdt_lambda2_19_1.F... Compiling ccsdt_lambda2_19_2.F... Compiling ccsdt_lambda2_19_3.F... Compiling ccsdt_lambda2_19_3_1.F... Compiling OFFSET_ccsdt_lambda2_19_3_1.F... Compiling ccsdt_lambda2_19_4.F... Compiling ccsdt_lambda2_19_4_1.F... Compiling OFFSET_ccsdt_lambda2_19_4_1.F... Compiling ccsdt_lambda2_20.F... Compiling ccsdt_lambda2_20_1.F... Compiling OFFSET_ccsdt_lambda2_20_1.F... Compiling ccsdt_lambda2_21.F... Compiling ccsdt_lambda2_21_1.F... Compiling OFFSET_ccsdt_lambda2_21_1.F... Compiling ccsdt_lambda2_22.F... Compiling ccsdt_lambda2_22_1.F... Compiling OFFSET_ccsdt_lambda2_22_1.F... Compiling ccsdt_lambda2_23.F... Compiling ccsdt_lambda2_23_1.F... Compiling OFFSET_ccsdt_lambda2_23_1.F... Compiling ccsdt_lambda2_23_2.F... Compiling ccsdt_lambda2_23_2_1.F... Compiling OFFSET_ccsdt_lambda2_23_2_1.F... 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Compiling OFFSET_ccsdt_lambda2_26_2_1_1.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt_lambda' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt_lambda' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a ccsdt_lambda3.o ccsdt_density1.o ccsdt_lambda1.o ccsdt_lambda1_1.o ccsdt_lambda1_2.o ccsdt_lambda1_2_1.o OFFSET_ccsdt_lambda1_2_1.o ccsdt_lambda1_2_2.o ccsdt_lambda1_2_2_1.o OFFSET_ccsdt_lambda1_2_2_1.o ccsdt_lambda1_2_2_2.o ccsdt_lambda1_2_3.o ccsdt_lambda1_2_4.o ccsdt_lambda1_3.o ccsdt_lambda1_3_1.o OFFSET_ccsdt_lambda1_3_1.o ccsdt_lambda1_3_2.o ccsdt_lambda1_3_3.o ccsdt_lambda1_3_3_1.o OFFSET_ccsdt_lambda1_3_3_1.o ccsdt_lambda1_4.o ccsdt_lambda1_5.o ccsdt_lambda1_5_1.o OFFSET_ccsdt_lambda1_5_1.o ccsdt_lambda1_5_2.o ccsdt_lambda1_5_2_1.o OFFSET_ccsdt_lambda1_5_2_1.o ccsdt_lambda1_5_2_2.o ccsdt_lambda1_5_2_2_1.o OFFSET_ccsdt_lambda1_5_2_2_1.o ccsdt_lambda1_5_2_2_2.o ccsdt_lambda1_5_2_3.o ccsdt_lambda1_5_2_4.o ccsdt_lambda1_5_3.o ccsdt_lambda1_5_3_1.o OFFSET_ccsdt_lambda1_5_3_1.o ccsdt_lambda1_5_3_2.o ccsdt_lambda1_5_4.o ccsdt_lambda1_5_5.o ccsdt_lambda1_5_5_1.o OFFSET_ccsdt_lambda1_5_5_1.o ccsdt_lambda1_5_5_2.o ccsdt_lambda1_5_6.o ccsdt_lambda1_5_6_1.o OFFSET_ccsdt_lambda1_5_6_1.o ccsdt_lambda1_5_6_2.o ccsdt_lambda1_5_7.o ccsdt_lambda1_5_8.o ccsdt_lambda1_6.o ccsdt_lambda1_6_1.o OFFSET_ccsdt_lambda1_6_1.o ccsdt_lambda1_6_2.o ccsdt_lambda1_6_2_1.o OFFSET_ccsdt_lambda1_6_2_1.o ccsdt_lambda1_6_2_2.o ccsdt_lambda1_6_2_2_1.o OFFSET_ccsdt_lambda1_6_2_2_1.o ccsdt_lambda1_6_2_2_2.o ccsdt_lambda1_6_2_3.o ccsdt_lambda1_6_3.o ccsdt_lambda1_6_3_1.o OFFSET_ccsdt_lambda1_6_3_1.o ccsdt_lambda1_6_3_2.o ccsdt_lambda1_6_4.o ccsdt_lambda1_6_4_1.o OFFSET_ccsdt_lambda1_6_4_1.o ccsdt_lambda1_6_4_2.o ccsdt_lambda1_6_5.o ccsdt_lambda1_6_5_1.o OFFSET_ccsdt_lambda1_6_5_1.o ccsdt_lambda1_6_5_2.o ccsdt_lambda1_6_6.o ccsdt_lambda1_6_7.o ccsdt_lambda1_7.o ccsdt_lambda1_7_1.o OFFSET_ccsdt_lambda1_7_1.o ccsdt_lambda1_7_2.o ccsdt_lambda1_8.o ccsdt_lambda1_8_1.o OFFSET_ccsdt_lambda1_8_1.o ccsdt_lambda1_8_2.o ccsdt_lambda1_8_2_1.o OFFSET_ccsdt_lambda1_8_2_1.o ccsdt_lambda1_8_2_2.o ccsdt_lambda1_8_2_2_1.o OFFSET_ccsdt_lambda1_8_2_2_1.o ccsdt_lambda1_8_2_2_2.o ccsdt_lambda1_8_2_2_2_1.o OFFSET_ccsdt_lambda1_8_2_2_2_1.o ccsdt_lambda1_8_2_2_2_2.o ccsdt_lambda1_8_2_2_3.o ccsdt_lambda1_8_2_3.o ccsdt_lambda1_8_2_3_1.o OFFSET_ccsdt_lambda1_8_2_3_1.o ccsdt_lambda1_8_2_3_2.o ccsdt_lambda1_8_2_4.o ccsdt_lambda1_8_2_5.o ccsdt_lambda1_8_2_5_1.o OFFSET_ccsdt_lambda1_8_2_5_1.o ccsdt_lambda1_8_3.o ccsdt_lambda1_8_3_1.o OFFSET_ccsdt_lambda1_8_3_1.o ccsdt_lambda1_8_3_2.o ccsdt_lambda1_8_4.o ccsdt_lambda1_8_4_1.o OFFSET_ccsdt_lambda1_8_4_1.o ccsdt_lambda1_8_4_2.o ccsdt_lambda1_8_4_2_1.o OFFSET_ccsdt_lambda1_8_4_2_1.o ccsdt_lambda1_8_5.o ccsdt_lambda1_8_5_1.o OFFSET_ccsdt_lambda1_8_5_1.o ccsdt_lambda1_8_5_2.o ccsdt_lambda1_8_5_2_1.o OFFSET_ccsdt_lambda1_8_5_2_1.o ccsdt_lambda1_8_6.o ccsdt_lambda1_8_6_1.o OFFSET_ccsdt_lambda1_8_6_1.o ccsdt_lambda1_8_6_2.o ccsdt_lambda1_8_6_2_1.o OFFSET_ccsdt_lambda1_8_6_2_1.o ccsdt_lambda1_8_6_2_2.o ccsdt_lambda1_8_6_3.o ccsdt_lambda1_8_7.o ccsdt_lambda1_8_7_1.o OFFSET_ccsdt_lambda1_8_7_1.o ccsdt_lambda1_8_7_2.o ccsdt_lambda1_8_7_3.o ccsdt_lambda1_8_8.o ccsdt_lambda1_8_9.o ccsdt_lambda1_8_9_1.o OFFSET_ccsdt_lambda1_8_9_1.o ccsdt_lambda1_8_9_2.o ccsdt_lambda1_8_10.o ccsdt_lambda1_8_10_1.o OFFSET_ccsdt_lambda1_8_10_1.o ccsdt_lambda1_8_10_2.o ccsdt_lambda1_8_11.o ccsdt_lambda1_8_12.o ccsdt_lambda1_8_12_1.o OFFSET_ccsdt_lambda1_8_12_1.o ccsdt_lambda1_8_12_2.o ccsdt_lambda1_8_12_3.o ccsdt_lambda1_8_13.o ccsdt_lambda1_8_13_1.o OFFSET_ccsdt_lambda1_8_13_1.o ccsdt_lambda1_8_13_2.o ccsdt_lambda1_8_13_3.o ccsdt_lambda1_8_14.o ccsdt_lambda1_8_14_1.o OFFSET_ccsdt_lambda1_8_14_1.o ccsdt_lambda1_8_14_2.o ccsdt_lambda1_9.o ccsdt_lambda1_9_1.o OFFSET_ccsdt_lambda1_9_1.o ccsdt_lambda1_9_2.o ccsdt_lambda1_9_3.o ccsdt_lambda1_9_4.o ccsdt_lambda1_9_4_1.o OFFSET_ccsdt_lambda1_9_4_1.o ccsdt_lambda1_9_4_2.o ccsdt_lambda1_9_4_3.o ccsdt_lambda1_9_5.o ccsdt_lambda1_9_5_1.o OFFSET_ccsdt_lambda1_9_5_1.o ccsdt_lambda1_9_5_2.o ccsdt_lambda1_9_5_2_1.o OFFSET_ccsdt_lambda1_9_5_2_1.o ccsdt_lambda1_9_5_2_2.o ccsdt_lambda1_9_6.o ccsdt_lambda1_9_6_1.o OFFSET_ccsdt_lambda1_9_6_1.o ccsdt_lambda1_10.o ccsdt_lambda1_10_1.o OFFSET_ccsdt_lambda1_10_1.o ccsdt_lambda1_10_2.o ccsdt_lambda1_10_3.o ccsdt_lambda1_11.o ccsdt_lambda1_11_1.o OFFSET_ccsdt_lambda1_11_1.o ccsdt_lambda1_11_2.o ccsdt_lambda1_11_3.o ccsdt_lambda1_12.o ccsdt_lambda1_12_1.o OFFSET_ccsdt_lambda1_12_1.o ccsdt_lambda1_12_2.o ccsdt_lambda1_12_3.o ccsdt_lambda1_13.o ccsdt_lambda1_13_1.o OFFSET_ccsdt_lambda1_13_1.o ccsdt_lambda1_13_2.o ccsdt_lambda1_14.o ccsdt_lambda1_14_1.o OFFSET_ccsdt_lambda1_14_1.o ccsdt_lambda1_14_2.o ccsdt_lambda1_14_3.o ccsdt_lambda1_14_3_1.o OFFSET_ccsdt_lambda1_14_3_1.o ccsdt_lambda1_14_3_2.o ccsdt_lambda1_14_3_3.o ccsdt_lambda1_14_3_3_1.o OFFSET_ccsdt_lambda1_14_3_3_1.o ccsdt_lambda1_14_3_3_2.o ccsdt_lambda1_14_4.o ccsdt_lambda1_14_4_1.o OFFSET_ccsdt_lambda1_14_4_1.o ccsdt_lambda1_14_5.o ccsdt_lambda1_14_5_1.o OFFSET_ccsdt_lambda1_14_5_1.o ccsdt_lambda1_14_5_2.o ccsdt_lambda1_14_6.o ccsdt_lambda1_14_6_1.o OFFSET_ccsdt_lambda1_14_6_1.o ccsdt_lambda1_14_7.o ccsdt_lambda1_14_7_1.o OFFSET_ccsdt_lambda1_14_7_1.o ccsdt_lambda1_14_8.o ccsdt_lambda1_14_8_1.o OFFSET_ccsdt_lambda1_14_8_1.o ccsdt_lambda1_14_8_1_1.o OFFSET_ccsdt_lambda1_14_8_1_1.o ccsdt_lambda1_14_8_1_2.o ccsdt_lambda1_14_9.o ccsdt_lambda1_14_9_1.o OFFSET_ccsdt_lambda1_14_9_1.o ccsdt_lambda1_14_9_1_1.o OFFSET_ccsdt_lambda1_14_9_1_1.o ccsdt_lambda1_15.o ccsdt_lambda1_15_1.o OFFSET_ccsdt_lambda1_15_1.o ccsdt_lambda1_15_2.o ccsdt_lambda1_15_3.o ccsdt_lambda1_15_3_1.o OFFSET_ccsdt_lambda1_15_3_1.o ccsdt_lambda1_15_4.o ccsdt_lambda1_15_4_1.o OFFSET_ccsdt_lambda1_15_4_1.o ccsdt_lambda1_16.o ccsdt_lambda1_16_1.o OFFSET_ccsdt_lambda1_16_1.o ccsdt_lambda1_16_2.o ccsdt_lambda1_16_3.o ccsdt_lambda1_16_3_1.o OFFSET_ccsdt_lambda1_16_3_1.o ccsdt_lambda1_16_3_2.o ccsdt_lambda1_16_4.o ccsdt_lambda1_16_4_1.o OFFSET_ccsdt_lambda1_16_4_1.o ccsdt_lambda1_17.o ccsdt_lambda1_17_1.o OFFSET_ccsdt_lambda1_17_1.o ccsdt_lambda1_18.o ccsdt_lambda1_18_1.o OFFSET_ccsdt_lambda1_18_1.o ccsdt_lambda1_18_1_1.o OFFSET_ccsdt_lambda1_18_1_1.o ccsdt_lambda1_18_1_2.o ccsdt_lambda1_18_1_3.o ccsdt_lambda1_18_1_4.o ccsdt_lambda1_18_1_4_1.o OFFSET_ccsdt_lambda1_18_1_4_1.o ccsdt_lambda1_18_1_4_2.o ccsdt_lambda1_18_2.o ccsdt_lambda1_18_2_1.o OFFSET_ccsdt_lambda1_18_2_1.o ccsdt_lambda1_18_2_2.o ccsdt_lambda1_18_3.o ccsdt_lambda1_18_3_1.o OFFSET_ccsdt_lambda1_18_3_1.o ccsdt_lambda1_18_3_2.o ccsdt_lambda1_18_4.o ccsdt_lambda1_18_5.o ccsdt_lambda1_18_5_1.o OFFSET_ccsdt_lambda1_18_5_1.o ccsdt_lambda1_18_6.o ccsdt_lambda1_18_6_1.o OFFSET_ccsdt_lambda1_18_6_1.o ccsdt_lambda1_18_6_1_1.o OFFSET_ccsdt_lambda1_18_6_1_1.o ccsdt_lambda1_19.o ccsdt_lambda1_19_1.o OFFSET_ccsdt_lambda1_19_1.o ccsdt_lambda1_20.o ccsdt_lambda1_20_1.o OFFSET_ccsdt_lambda1_20_1.o ccsdt_lambda1_20_1_1.o OFFSET_ccsdt_lambda1_20_1_1.o ccsdt_lambda1_21.o ccsdt_lambda1_21_1.o OFFSET_ccsdt_lambda1_21_1.o ccsdt_lambda1_21_1_1.o OFFSET_ccsdt_lambda1_21_1_1.o ccsdt_lambda1_21_1_1_1.o OFFSET_ccsdt_lambda1_21_1_1_1.o ccsdt_lambda1_21_1_1_2.o ccsdt_lambda1_21_2.o ccsdt_lambda1_21_2_1.o OFFSET_ccsdt_lambda1_21_2_1.o ccsdt_lambda1_21_2_1_1.o OFFSET_ccsdt_lambda1_21_2_1_1.o ccsdt_lambda2.o ccsdt_lambda2_1.o ccsdt_lambda2_2.o ccsdt_lambda2_2_1.o OFFSET_ccsdt_lambda2_2_1.o ccsdt_lambda2_2_2.o ccsdt_lambda2_3.o ccsdt_lambda2_3_1.o OFFSET_ccsdt_lambda2_3_1.o ccsdt_lambda2_3_2.o ccsdt_lambda2_4.o ccsdt_lambda2_5.o ccsdt_lambda2_5_1.o OFFSET_ccsdt_lambda2_5_1.o ccsdt_lambda2_5_2.o ccsdt_lambda2_5_2_1.o OFFSET_ccsdt_lambda2_5_2_1.o ccsdt_lambda2_5_2_2.o ccsdt_lambda2_5_3.o ccsdt_lambda2_5_4.o ccsdt_lambda2_6.o ccsdt_lambda2_6_1.o OFFSET_ccsdt_lambda2_6_1.o ccsdt_lambda2_6_2.o ccsdt_lambda2_6_3.o ccsdt_lambda2_6_4.o ccsdt_lambda2_6_4_1.o OFFSET_ccsdt_lambda2_6_4_1.o ccsdt_lambda2_7.o ccsdt_lambda2_7_1.o OFFSET_ccsdt_lambda2_7_1.o ccsdt_lambda2_7_2.o ccsdt_lambda2_7_2_1.o OFFSET_ccsdt_lambda2_7_2_1.o ccsdt_lambda2_7_2_2.o ccsdt_lambda2_7_3.o ccsdt_lambda2_8.o ccsdt_lambda2_8_1.o OFFSET_ccsdt_lambda2_8_1.o ccsdt_lambda2_8_2.o ccsdt_lambda2_8_3.o ccsdt_lambda2_9.o ccsdt_lambda2_10.o ccsdt_lambda2_10_1.o OFFSET_ccsdt_lambda2_10_1.o ccsdt_lambda2_10_2.o ccsdt_lambda2_10_2_1.o OFFSET_ccsdt_lambda2_10_2_1.o ccsdt_lambda2_10_2_2.o ccsdt_lambda2_10_2_2_1.o OFFSET_ccsdt_lambda2_10_2_2_1.o ccsdt_lambda2_10_2_2_2.o ccsdt_lambda2_10_2_3.o ccsdt_lambda2_10_2_4.o ccsdt_lambda2_10_3.o ccsdt_lambda2_10_3_1.o OFFSET_ccsdt_lambda2_10_3_1.o ccsdt_lambda2_10_3_2.o ccsdt_lambda2_10_3_3.o ccsdt_lambda2_10_4.o ccsdt_lambda2_10_5.o ccsdt_lambda2_10_5_1.o OFFSET_ccsdt_lambda2_10_5_1.o ccsdt_lambda2_10_5_2.o ccsdt_lambda2_10_6.o ccsdt_lambda2_10_7.o ccsdt_lambda2_10_8.o ccsdt_lambda2_11.o ccsdt_lambda2_11_1.o OFFSET_ccsdt_lambda2_11_1.o ccsdt_lambda2_11_2.o ccsdt_lambda2_11_2_1.o OFFSET_ccsdt_lambda2_11_2_1.o ccsdt_lambda2_11_2_2.o ccsdt_lambda2_11_2_2_1.o OFFSET_ccsdt_lambda2_11_2_2_1.o ccsdt_lambda2_11_2_2_2.o ccsdt_lambda2_11_2_3.o ccsdt_lambda2_11_3.o ccsdt_lambda2_11_3_1.o OFFSET_ccsdt_lambda2_11_3_1.o ccsdt_lambda2_11_3_2.o ccsdt_lambda2_11_4.o ccsdt_lambda2_11_4_1.o OFFSET_ccsdt_lambda2_11_4_1.o ccsdt_lambda2_11_4_2.o ccsdt_lambda2_11_5.o ccsdt_lambda2_11_5_1.o OFFSET_ccsdt_lambda2_11_5_1.o ccsdt_lambda2_11_5_2.o ccsdt_lambda2_11_6.o ccsdt_lambda2_11_7.o ccsdt_lambda2_12.o ccsdt_lambda2_12_1.o OFFSET_ccsdt_lambda2_12_1.o ccsdt_lambda2_12_2.o ccsdt_lambda2_12_3.o ccsdt_lambda2_12_3_1.o OFFSET_ccsdt_lambda2_12_3_1.o ccsdt_lambda2_12_3_2.o ccsdt_lambda2_12_4.o ccsdt_lambda2_12_5.o ccsdt_lambda2_12_6.o ccsdt_lambda2_12_6_1.o OFFSET_ccsdt_lambda2_12_6_1.o ccsdt_lambda2_12_7.o ccsdt_lambda2_12_7_1.o OFFSET_ccsdt_lambda2_12_7_1.o ccsdt_lambda2_13.o ccsdt_lambda2_13_1.o OFFSET_ccsdt_lambda2_13_1.o ccsdt_lambda2_13_2.o ccsdt_lambda2_13_3.o ccsdt_lambda2_14.o ccsdt_lambda2_14_1.o OFFSET_ccsdt_lambda2_14_1.o ccsdt_lambda2_14_2.o ccsdt_lambda2_15.o ccsdt_lambda2_15_1.o OFFSET_ccsdt_lambda2_15_1.o ccsdt_lambda2_15_2.o ccsdt_lambda2_16.o ccsdt_lambda2_16_1.o OFFSET_ccsdt_lambda2_16_1.o ccsdt_lambda2_16_2.o ccsdt_lambda2_17.o ccsdt_lambda2_17_1.o OFFSET_ccsdt_lambda2_17_1.o ccsdt_lambda2_18.o ccsdt_lambda2_18_1.o OFFSET_ccsdt_lambda2_18_1.o ccsdt_lambda2_18_2.o ccsdt_lambda2_19.o ccsdt_lambda2_19_1.o OFFSET_ccsdt_lambda2_19_1.o ccsdt_lambda2_19_2.o ccsdt_lambda2_19_3.o ccsdt_lambda2_19_3_1.o OFFSET_ccsdt_lambda2_19_3_1.o ccsdt_lambda2_19_4.o ccsdt_lambda2_19_4_1.o OFFSET_ccsdt_lambda2_19_4_1.o ccsdt_lambda2_20.o ccsdt_lambda2_20_1.o OFFSET_ccsdt_lambda2_20_1.o ccsdt_lambda2_21.o ccsdt_lambda2_21_1.o OFFSET_ccsdt_lambda2_21_1.o ccsdt_lambda2_22.o ccsdt_lambda2_22_1.o OFFSET_ccsdt_lambda2_22_1.o ccsdt_lambda2_23.o ccsdt_lambda2_23_1.o OFFSET_ccsdt_lambda2_23_1.o ccsdt_lambda2_23_2.o ccsdt_lambda2_23_2_1.o OFFSET_ccsdt_lambda2_23_2_1.o ccsdt_lambda2_23_2_2.o ccsdt_lambda2_23_3.o ccsdt_lambda2_23_3_1.o OFFSET_ccsdt_lambda2_23_3_1.o ccsdt_lambda2_24.o ccsdt_lambda2_24_1.o OFFSET_ccsdt_lambda2_24_1.o ccsdt_lambda2_24_1_1.o OFFSET_ccsdt_lambda2_24_1_1.o ccsdt_lambda2_25.o ccsdt_lambda2_25_1.o OFFSET_ccsdt_lambda2_25_1.o ccsdt_lambda2_25_1_1.o OFFSET_ccsdt_lambda2_25_1_1.o ccsdt_lambda2_26.o ccsdt_lambda2_26_1.o OFFSET_ccsdt_lambda2_26_1.o ccsdt_lambda2_26_1_1.o OFFSET_ccsdt_lambda2_26_1_1.o ccsdt_lambda2_26_2.o ccsdt_lambda2_26_2_1.o OFFSET_ccsdt_lambda2_26_2_1.o ccsdt_lambda2_26_2_1_1.o OFFSET_ccsdt_lambda2_26_2_1_1.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt_lambda' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsdt_lambda' Making all in eomccsdt gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsdt' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsdt' Compiling eomccsdt_x1.F... Compiling eomccsdt_x2.F... Compiling eomccsdt_y3.F... Compiling eomccsdt_density1.F... Compiling eomccsdt_denominator.F... Compiling eomccsdt_x1a.F... Compiling eomccsdt_x2a.F... Compiling eomccsdt_density1_1_1.F... Compiling eomccsdt_density1_1_2.F... Compiling eomccsdt_density1_1_3.F... Compiling eomccsdt_density1_1.F... Compiling eomccsdt_density1_2_1.F... Compiling eomccsdt_density1_2_2_1.F... Compiling eomccsdt_density1_2_2.F... Compiling eomccsdt_density1_2.F... Compiling eomccsdt_density1_3_1.F... Compiling eomccsdt_density1_3_2.F... Compiling eomccsdt_density1_3_3.F... Compiling eomccsdt_density1_3_4_1.F... Compiling eomccsdt_density1_3_4_2.F... Compiling eomccsdt_density1_3_4_3.F... Compiling eomccsdt_density1_3_4.F... Compiling eomccsdt_density1_3_5_1.F... Compiling eomccsdt_density1_3_5_2.F... Compiling eomccsdt_density1_3_5.F... Compiling eomccsdt_density1_3_6_1.F... Compiling eomccsdt_density1_3_6.F... Compiling eomccsdt_density1_3.F... Compiling eomccsdt_density1_4_1.F... Compiling eomccsdt_density1_4_2_1.F... Compiling eomccsdt_density1_4_2.F... Compiling eomccsdt_density1_4.F... Compiling eomccsdt_density1_5_10_1.F... Compiling eomccsdt_density1_5_10_2_1.F... Compiling eomccsdt_density1_5_10_2_2_1.F... Compiling eomccsdt_density1_5_10_2_2_2.F... Compiling eomccsdt_density1_5_10_2_2.F... Compiling eomccsdt_density1_5_10_2.F... Compiling eomccsdt_density1_5_10_3_1.F... Compiling eomccsdt_density1_5_10_3.F... Compiling eomccsdt_density1_5_10.F... Compiling eomccsdt_density1_5_11_1.F... Compiling eomccsdt_density1_5_11.F... Compiling eomccsdt_density1_5_12_1.F... Compiling eomccsdt_density1_5_12.F... Compiling eomccsdt_density1_5_13_1_1.F... Compiling eomccsdt_density1_5_13_1.F... Compiling eomccsdt_density1_5_13.F... Compiling eomccsdt_density1_5_1.F... Compiling eomccsdt_density1_5_2.F... Compiling eomccsdt_density1_5_3_1.F... Compiling eomccsdt_density1_5_3_2.F... Compiling eomccsdt_density1_5_3_3.F... Compiling eomccsdt_density1_5_3_4_1.F... Compiling eomccsdt_density1_5_3_4_2.F... Compiling eomccsdt_density1_5_3_4_3.F... Compiling eomccsdt_density1_5_3_4.F... Compiling eomccsdt_density1_5_3_5_1.F... Compiling eomccsdt_density1_5_3_5_2.F... Compiling eomccsdt_density1_5_3_5.F... Compiling eomccsdt_density1_5_3_6_1.F... Compiling eomccsdt_density1_5_3_6.F... Compiling eomccsdt_density1_5_3.F... Compiling eomccsdt_density1_5_4_1.F... Compiling eomccsdt_density1_5_4_2.F... Compiling eomccsdt_density1_5_4_3.F... Compiling eomccsdt_density1_5_4.F... Compiling eomccsdt_density1_5_5_1.F... Compiling eomccsdt_density1_5_5_2.F... Compiling eomccsdt_density1_5_5_3.F... Compiling eomccsdt_density1_5_5.F... Compiling eomccsdt_density1_5_6_1.F... Compiling eomccsdt_density1_5_6_2.F... Compiling eomccsdt_density1_5_6.F... Compiling eomccsdt_density1_5_7_1.F... Compiling eomccsdt_density1_5_7.F... Compiling eomccsdt_density1_5_8_1.F... Compiling eomccsdt_density1_5_8_2.F... Compiling eomccsdt_density1_5_8_3.F... Compiling eomccsdt_density1_5_8.F... Compiling eomccsdt_density1_5_9_1.F... Compiling eomccsdt_density1_5_9_2.F... Compiling eomccsdt_density1_5_9.F... Compiling eomccsdt_density1_5.F... Compiling eomccsdt_density1_6_1.F... Compiling eomccsdt_density1_6_2.F... Compiling eomccsdt_density1_6_3_1.F... Compiling eomccsdt_density1_6_3_2.F... Compiling eomccsdt_density1_6_3.F... Compiling eomccsdt_density1_6_4_1.F... Compiling eomccsdt_density1_6_4_2.F... Compiling eomccsdt_density1_6_4.F... Compiling eomccsdt_density1_6_5_1.F... Compiling eomccsdt_density1_6_5.F... Compiling eomccsdt_density1_6.F... Compiling eomccsdt_x2a_all12.F... Compiling eomccsdt_x2a_all15.F... Compiling eomccsdt_x2a_all18.F... Compiling eomccsdt_x2a_all3.F... Compiling eomccsdt_x2a_all6.F... Compiling eomccsdt_x2a_all9.F... Compiling eomccsdt_x2_all12.F... Compiling eomccsdt_x2_all15.F... Compiling eomccsdt_x2_all18.F... Compiling eomccsdt_x2_all3.F... Compiling eomccsdt_x2_all6.F... Compiling eomccsdt_x2_all9.F... Compiling eomccsdt_x3a_all12.F... Compiling eomccsdt_x3a_all15.F... Compiling eomccsdt_x3a_all17.F... Compiling eomccsdt_x3a_all3.F... Compiling eomccsdt_x3a_all6.F... Compiling eomccsdt_x3a_all9.F... Compiling eomccsdt_x3a.F... Compiling eomccsdt_x3_all12.F... Compiling eomccsdt_x3_all15.F... Compiling eomccsdt_x3_all17.F... Compiling eomccsdt_x3_all3.F... Compiling eomccsdt_x3_all6.F... Compiling eomccsdt_x3_all9.F... Compiling eomccsdt_x3.F... Compiling eomccsdt_y1_all12.F... Compiling eomccsdt_y1_all15.F... Compiling eomccsdt_y1_all18.F... Compiling eomccsdt_y1_all20.F... Compiling eomccsdt_y1_all3.F... Compiling eomccsdt_y1_all6.F... Compiling eomccsdt_y1_all9.F... Compiling eomccsdt_y1.F... Compiling eomccsdt_y2_all12.F... Compiling eomccsdt_y2_all15.F... Compiling eomccsdt_y2_all18.F... Compiling eomccsdt_y2_all21.F... Compiling eomccsdt_y2_all24.F... Compiling eomccsdt_y2_all25.F... Compiling eomccsdt_y2_all3.F... Compiling eomccsdt_y2_all6.F... Compiling eomccsdt_y2_all9.F... Compiling eomccsdt_y2.F... Compiling OFFSET_eomccsdt_1.F... Compiling OFFSET_eomccsdt_2.F... Compiling OFFSET_eomccsdt_3.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsdt' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsdt' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a eomccsdt_x1.o eomccsdt_x2.o eomccsdt_y3.o eomccsdt_density1.o eomccsdt_denominator.o eomccsdt_x1a.o eomccsdt_x2a.o eomccsdt_density1_1_1.o eomccsdt_density1_1_2.o eomccsdt_density1_1_3.o eomccsdt_density1_1.o eomccsdt_density1_2_1.o eomccsdt_density1_2_2_1.o eomccsdt_density1_2_2.o eomccsdt_density1_2.o eomccsdt_density1_3_1.o eomccsdt_density1_3_2.o eomccsdt_density1_3_3.o eomccsdt_density1_3_4_1.o eomccsdt_density1_3_4_2.o eomccsdt_density1_3_4_3.o eomccsdt_density1_3_4.o eomccsdt_density1_3_5_1.o eomccsdt_density1_3_5_2.o eomccsdt_density1_3_5.o eomccsdt_density1_3_6_1.o eomccsdt_density1_3_6.o eomccsdt_density1_3.o eomccsdt_density1_4_1.o eomccsdt_density1_4_2_1.o eomccsdt_density1_4_2.o eomccsdt_density1_4.o eomccsdt_density1_5_10_1.o eomccsdt_density1_5_10_2_1.o eomccsdt_density1_5_10_2_2_1.o eomccsdt_density1_5_10_2_2_2.o eomccsdt_density1_5_10_2_2.o eomccsdt_density1_5_10_2.o eomccsdt_density1_5_10_3_1.o eomccsdt_density1_5_10_3.o eomccsdt_density1_5_10.o eomccsdt_density1_5_11_1.o eomccsdt_density1_5_11.o eomccsdt_density1_5_12_1.o eomccsdt_density1_5_12.o eomccsdt_density1_5_13_1_1.o eomccsdt_density1_5_13_1.o eomccsdt_density1_5_13.o eomccsdt_density1_5_1.o eomccsdt_density1_5_2.o eomccsdt_density1_5_3_1.o eomccsdt_density1_5_3_2.o eomccsdt_density1_5_3_3.o eomccsdt_density1_5_3_4_1.o eomccsdt_density1_5_3_4_2.o eomccsdt_density1_5_3_4_3.o eomccsdt_density1_5_3_4.o eomccsdt_density1_5_3_5_1.o eomccsdt_density1_5_3_5_2.o eomccsdt_density1_5_3_5.o eomccsdt_density1_5_3_6_1.o eomccsdt_density1_5_3_6.o eomccsdt_density1_5_3.o eomccsdt_density1_5_4_1.o eomccsdt_density1_5_4_2.o eomccsdt_density1_5_4_3.o eomccsdt_density1_5_4.o eomccsdt_density1_5_5_1.o eomccsdt_density1_5_5_2.o eomccsdt_density1_5_5_3.o eomccsdt_density1_5_5.o eomccsdt_density1_5_6_1.o eomccsdt_density1_5_6_2.o eomccsdt_density1_5_6.o eomccsdt_density1_5_7_1.o eomccsdt_density1_5_7.o eomccsdt_density1_5_8_1.o eomccsdt_density1_5_8_2.o eomccsdt_density1_5_8_3.o eomccsdt_density1_5_8.o eomccsdt_density1_5_9_1.o eomccsdt_density1_5_9_2.o eomccsdt_density1_5_9.o eomccsdt_density1_5.o eomccsdt_density1_6_1.o eomccsdt_density1_6_2.o eomccsdt_density1_6_3_1.o eomccsdt_density1_6_3_2.o eomccsdt_density1_6_3.o eomccsdt_density1_6_4_1.o eomccsdt_density1_6_4_2.o eomccsdt_density1_6_4.o eomccsdt_density1_6_5_1.o eomccsdt_density1_6_5.o eomccsdt_density1_6.o eomccsdt_x2a_all12.o eomccsdt_x2a_all15.o eomccsdt_x2a_all18.o eomccsdt_x2a_all3.o eomccsdt_x2a_all6.o eomccsdt_x2a_all9.o eomccsdt_x2_all12.o eomccsdt_x2_all15.o eomccsdt_x2_all18.o eomccsdt_x2_all3.o eomccsdt_x2_all6.o eomccsdt_x2_all9.o eomccsdt_x3a_all12.o eomccsdt_x3a_all15.o eomccsdt_x3a_all17.o eomccsdt_x3a_all3.o eomccsdt_x3a_all6.o eomccsdt_x3a_all9.o eomccsdt_x3a.o eomccsdt_x3_all12.o eomccsdt_x3_all15.o eomccsdt_x3_all17.o eomccsdt_x3_all3.o eomccsdt_x3_all6.o eomccsdt_x3_all9.o eomccsdt_x3.o eomccsdt_y1_all12.o eomccsdt_y1_all15.o eomccsdt_y1_all18.o eomccsdt_y1_all20.o eomccsdt_y1_all3.o eomccsdt_y1_all6.o eomccsdt_y1_all9.o eomccsdt_y1.o eomccsdt_y2_all12.o eomccsdt_y2_all15.o eomccsdt_y2_all18.o eomccsdt_y2_all21.o eomccsdt_y2_all24.o eomccsdt_y2_all25.o eomccsdt_y2_all3.o eomccsdt_y2_all6.o eomccsdt_y2_all9.o eomccsdt_y2.o OFFSET_eomccsdt_1.o OFFSET_eomccsdt_2.o OFFSET_eomccsdt_3.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsdt' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/eomccsdt' Making all in ccsd_alpha gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_alpha' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_alpha' Compiling alpha_1_1_1.F... Compiling alpha_1_1_2.F... Compiling alpha_1_1_3_1.F... Compiling alpha_1_1_3_2.F... Compiling alpha_1_1_3.F... Compiling alpha_1_1_4_1.F... Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_4.F... Compiling alpha_1_1_5_1.F... Compiling alpha_1_1_5.F... Compiling alpha_1_1_6_1.F... Compiling alpha_1_1_6.F... Compiling alpha_1_1.F... Compiling alpha_1_2_1.F... Compiling alpha_1_2_2.F... Compiling alpha_1_2.F... Compiling alpha_1_3_1.F... Compiling alpha_1_3.F... Compiling alpha_1_4_1.F... Compiling alpha_1_4.F... Compiling alpha_1.F... Compiling alpha_2_1_1.F... Compiling alpha_2_1.F... Compiling alpha_2_2_1_1.F... Compiling alpha_2_2_1_2.F... Compiling alpha_2_2_1.F... Compiling alpha_2_2_2_1.F... Compiling alpha_2_2_2_2.F... Compiling alpha_2_2_2.F... Compiling alpha_2_2_3_1.F... Compiling alpha_2_2_3.F... Compiling alpha_2_2_4_1.F... Compiling alpha_2_2_4.F... Compiling alpha_2_2.F... Compiling alpha_2_3_1_1.F... Compiling alpha_2_3_1_2.F... Compiling alpha_2_3_1_3_1.F... Compiling alpha_2_3_1_3.F... Compiling alpha_2_3_1_4_1.F... Compiling alpha_2_3_1_4.F... Compiling alpha_2_3_1.F... Compiling alpha_2_3_2_1.F... Compiling alpha_2_3_2_2.F... Compiling alpha_2_3_2_3_1.F... Compiling alpha_2_3_2_3.F... Compiling alpha_2_3_2_4_1.F... Compiling alpha_2_3_2_4.F... Compiling alpha_2_3_2.F... Compiling alpha_2_3_3_1.F... Compiling alpha_2_3_3.F... Compiling alpha_2_3_4_1.F... Compiling alpha_2_3_4.F... Compiling alpha_2_3_5_1.F... Compiling alpha_2_3_5.F... Compiling alpha_2_3_6_1.F... Compiling alpha_2_3_6.F... Compiling alpha_2_3_7_1.F... Compiling alpha_2_3_7.F... Compiling alpha_2_3_8_1.F... Compiling alpha_2_3_8.F... Compiling alpha_2_3_9_1_1.F... Compiling alpha_2_3_9_1.F... Compiling alpha_2_3_9_2_1.F... Compiling alpha_2_3_9_2.F... Compiling alpha_2_3_9.F... Compiling alpha_2_3.F... Compiling alpha_2_4_1_1.F... Compiling alpha_2_4_1.F... Compiling alpha_2_4.F... Compiling alpha_2_5_10_1_1.F... Compiling alpha_2_5_10_1.F... Compiling alpha_2_5_10_2_1.F... Compiling alpha_2_5_10_2.F... Compiling alpha_2_5_10_3_1.F... Compiling alpha_2_5_10_3.F... Compiling alpha_2_5_10_4_1.F... Compiling alpha_2_5_10_4.F... Compiling alpha_2_5_10_5_1.F... Compiling alpha_2_5_10_5.F... Compiling alpha_2_5_10_6_1.F... Compiling alpha_2_5_10_6.F... Compiling alpha_2_5_10_7_1.F... Compiling alpha_2_5_10_7.F... Compiling alpha_2_5_10_8_1_1.F... Compiling alpha_2_5_10_8_1.F... Compiling alpha_2_5_10_8.F... Compiling alpha_2_5_10.F... Compiling alpha_2_5_11_1_1.F... Compiling alpha_2_5_11_1.F... Compiling alpha_2_5_1_1.F... Compiling alpha_2_5_11.F... Compiling alpha_2_5_12_1_1.F... Compiling alpha_2_5_12_1.F... Compiling alpha_2_5_1_2.F... Compiling alpha_2_5_12.F... Compiling alpha_2_5_13_1_1.F... Compiling alpha_2_5_1_3_1.F... Compiling alpha_2_5_13_1.F... Compiling alpha_2_5_13_2_1.F... Compiling alpha_2_5_13_2.F... Compiling alpha_2_5_1_3.F... Compiling alpha_2_5_13.F... Compiling alpha_2_5_14_1_1.F... Compiling alpha_2_5_14_1.F... Compiling alpha_2_5_14_2_1.F... Compiling alpha_2_5_14_2.F... Compiling alpha_2_5_14.F... Compiling alpha_2_5_1.F... Compiling alpha_2_5_2_1.F... Compiling alpha_2_5_2.F... Compiling alpha_2_5_3_1.F... Compiling alpha_2_5_3_2.F... Compiling alpha_2_5_3.F... Compiling alpha_2_5_4_1.F... Compiling alpha_2_5_4_2_1.F... Compiling alpha_2_5_4_2.F... Compiling alpha_2_5_4.F... Compiling alpha_2_5_5_1.F... Compiling alpha_2_5_5_2.F... Compiling alpha_2_5_5.F... Compiling alpha_2_5_6_1.F... Compiling alpha_2_5_6.F... Compiling alpha_2_5_7_1.F... Compiling alpha_2_5_7.F... Compiling alpha_2_5_8_1.F... Compiling alpha_2_5_8.F... Compiling alpha_2_5_9_1.F... Compiling alpha_2_5_9.F... Compiling alpha_2_5.F... Compiling alpha_2_6_1_1.F... Compiling alpha_2_6_1.F... Compiling alpha_2_6.F... Compiling alpha_2_7_1_1.F... Compiling alpha_2_7_1_2_1.F... Compiling alpha_2_7_1_2.F... Compiling alpha_2_7_1.F... Compiling alpha_2_7_2_1.F... Compiling alpha_2_7_2.F... Compiling alpha_2_7_3_1.F... Compiling alpha_2_7_3.F... Compiling alpha_2_7_4_1.F... Compiling alpha_2_7_4_2_1.F... Compiling alpha_2_7_4_2.F... Compiling alpha_2_7_4.F... Compiling alpha_2_7_5_1.F... Compiling alpha_2_7_5.F... Compiling alpha_2_7_6_1.F... Compiling alpha_2_7_6.F... Compiling alpha_2_7_7_1_1.F... Compiling alpha_2_7_7_1.F... Compiling alpha_2_7_7.F... Compiling alpha_2_7.F... Compiling alpha_2_8_1_1.F... Compiling alpha_2_8_1.F... Compiling alpha_2_8_2_1.F... Compiling alpha_2_8_2.F... Compiling alpha_2_8_3_1.F... Compiling alpha_2_8_3.F... Compiling alpha_2_8_4_1_1.F... Compiling alpha_2_8_4_1_2_1.F... Compiling alpha_2_8_4_1_2.F... Compiling alpha_2_8_4_1.F... Compiling alpha_2_8_4_2_1.F... Compiling alpha_2_8_4_2.F... Compiling alpha_2_8_4_3_1.F... Compiling alpha_2_8_4_3_2_1.F... Compiling alpha_2_8_4_3_2.F... Compiling alpha_2_8_4_3.F... Compiling alpha_2_8_4_4_1.F... Compiling alpha_2_8_4_4.F... Compiling alpha_2_8_4_5_1_1.F... Compiling alpha_2_8_4_5_1.F... Compiling alpha_2_8_4_5.F... Compiling alpha_2_8_4.F... Compiling alpha_2_8_5_1_1.F... Compiling alpha_2_8_5_1.F... Compiling alpha_2_8_5_2_1.F... Compiling alpha_2_8_5_2.F... Compiling alpha_2_8_5.F... Compiling alpha_2_8_6_1_1.F... Compiling alpha_2_8_6_1.F... Compiling alpha_2_8_6_2_1.F... Compiling alpha_2_8_6_2.F... Compiling alpha_2_8_6_3_1.F... Compiling alpha_2_8_6_3.F... Compiling alpha_2_8_6_4_1.F... Compiling alpha_2_8_6_4.F... Compiling alpha_2_8_6.F... Compiling alpha_2_8_7_1_1.F... Compiling alpha_2_8_7_1.F... Compiling alpha_2_8_7.F... Compiling alpha_2_8_8_1_1.F... Compiling alpha_2_8_8_1.F... Compiling alpha_2_8_8.F... Compiling alpha_2_8.F... Compiling alpha_2.F... Compiling dip_r_1_1.F... Compiling dip_r_1_2.F... Compiling dip_r_1.F... Compiling dip_r_2.F... Compiling dip_r.F... Compiling offset_alpha_1_1_1.F... Compiling offset_alpha_1_1_3_1.F... Compiling offset_alpha_1_1_4_1.F... Compiling offset_alpha_1_1_5_1.F... Compiling offset_alpha_1_1_6_1.F... Compiling offset_alpha_1_2_1.F... Compiling offset_alpha_1_3_1.F... Compiling offset_alpha_1_4_1.F... Compiling offset_alpha_2_1_1.F... Compiling offset_alpha_2_2_1_1.F... Compiling offset_alpha_2_2_1.F... Compiling offset_alpha_2_2_2_1.F... Compiling offset_alpha_2_2_3_1.F... Compiling offset_alpha_2_2_4_1.F... Compiling offset_alpha_2_3_1_1.F... Compiling offset_alpha_2_3_1_3_1.F... Compiling offset_alpha_2_3_1_4_1.F... Compiling offset_alpha_2_3_1.F... Compiling offset_alpha_2_3_2_1.F... Compiling offset_alpha_2_3_2_3_1.F... Compiling offset_alpha_2_3_2_4_1.F... Compiling offset_alpha_2_3_3_1.F... Compiling offset_alpha_2_3_4_1.F... Compiling offset_alpha_2_3_5_1.F... Compiling offset_alpha_2_3_6_1.F... Compiling offset_alpha_2_3_7_1.F... Compiling offset_alpha_2_3_8_1.F... Compiling offset_alpha_2_3_9_1_1.F... Compiling offset_alpha_2_3_9_1.F... Compiling offset_alpha_2_3_9_2_1.F... Compiling offset_alpha_2_4_1_1.F... Compiling offset_alpha_2_4_1.F... Compiling offset_alpha_2_5_10_1_1.F... Compiling offset_alpha_2_5_10_1.F... Compiling offset_alpha_2_5_10_2_1.F... Compiling offset_alpha_2_5_10_3_1.F... Compiling offset_alpha_2_5_10_4_1.F... Compiling offset_alpha_2_5_10_5_1.F... Compiling offset_alpha_2_5_10_6_1.F... Compiling offset_alpha_2_5_10_7_1.F... Compiling offset_alpha_2_5_10_8_1_1.F... Compiling offset_alpha_2_5_10_8_1.F... Compiling offset_alpha_2_5_11_1_1.F... Compiling offset_alpha_2_5_11_1.F... Compiling offset_alpha_2_5_1_1.F... Compiling offset_alpha_2_5_12_1_1.F... Compiling offset_alpha_2_5_12_1.F... Compiling offset_alpha_2_5_13_1_1.F... Compiling offset_alpha_2_5_1_3_1.F... Compiling offset_alpha_2_5_13_1.F... Compiling offset_alpha_2_5_13_2_1.F... Compiling offset_alpha_2_5_14_1_1.F... Compiling offset_alpha_2_5_14_1.F... Compiling offset_alpha_2_5_14_2_1.F... Compiling offset_alpha_2_5_1.F... Compiling offset_alpha_2_5_2_1.F... Compiling offset_alpha_2_5_3_1.F... Compiling offset_alpha_2_5_4_1.F... Compiling offset_alpha_2_5_4_2_1.F... Compiling offset_alpha_2_5_5_1.F... Compiling offset_alpha_2_5_6_1.F... Compiling offset_alpha_2_5_7_1.F... Compiling offset_alpha_2_5_8_1.F... Compiling offset_alpha_2_5_9_1.F... Compiling offset_alpha_2_6_1_1.F... Compiling offset_alpha_2_6_1.F... Compiling offset_alpha_2_7_1_1.F... Compiling offset_alpha_2_7_1_2_1.F... Compiling offset_alpha_2_7_1.F... Compiling offset_alpha_2_7_2_1.F... Compiling offset_alpha_2_7_3_1.F... Compiling offset_alpha_2_7_4_1.F... Compiling offset_alpha_2_7_4_2_1.F... Compiling offset_alpha_2_7_5_1.F... Compiling offset_alpha_2_7_6_1.F... Compiling offset_alpha_2_7_7_1_1.F... Compiling offset_alpha_2_7_7_1.F... Compiling offset_alpha_2_8_1_1.F... Compiling offset_alpha_2_8_1.F... Compiling offset_alpha_2_8_2_1.F... Compiling offset_alpha_2_8_3_1.F... Compiling offset_alpha_2_8_4_1_1.F... Compiling offset_alpha_2_8_4_1_2_1.F... Compiling offset_alpha_2_8_4_1.F... Compiling offset_alpha_2_8_4_2_1.F... Compiling offset_alpha_2_8_4_3_1.F... Compiling offset_alpha_2_8_4_3_2_1.F... Compiling offset_alpha_2_8_4_4_1.F... Compiling offset_alpha_2_8_4_5_1_1.F... Compiling offset_alpha_2_8_4_5_1.F... Compiling offset_alpha_2_8_5_1_1.F... Compiling offset_alpha_2_8_5_1.F... Compiling offset_alpha_2_8_5_2_1.F... Compiling offset_alpha_2_8_6_1_1.F... Compiling offset_alpha_2_8_6_1.F... Compiling offset_alpha_2_8_6_2_1.F... Compiling offset_alpha_2_8_6_3_1.F... Compiling offset_alpha_2_8_6_4_1.F... Compiling offset_alpha_2_8_7_1_1.F... Compiling offset_alpha_2_8_7_1.F... Compiling offset_alpha_2_8_8_1_1.F... Compiling offset_alpha_2_8_8_1.F... Compiling offset_dip_r_1_1.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_alpha' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_alpha' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a alpha_1_1_1.o alpha_1_1_2.o alpha_1_1_3_1.o alpha_1_1_3_2.o alpha_1_1_3.o alpha_1_1_4_1.o alpha_1_1_4_2.o alpha_1_1_4.o alpha_1_1_5_1.o alpha_1_1_5.o alpha_1_1_6_1.o alpha_1_1_6.o alpha_1_1.o alpha_1_2_1.o alpha_1_2_2.o alpha_1_2.o alpha_1_3_1.o alpha_1_3.o alpha_1_4_1.o alpha_1_4.o alpha_1.o alpha_2_1_1.o alpha_2_1.o alpha_2_2_1_1.o alpha_2_2_1_2.o alpha_2_2_1.o alpha_2_2_2_1.o alpha_2_2_2_2.o alpha_2_2_2.o alpha_2_2_3_1.o alpha_2_2_3.o alpha_2_2_4_1.o alpha_2_2_4.o alpha_2_2.o alpha_2_3_1_1.o alpha_2_3_1_2.o alpha_2_3_1_3_1.o alpha_2_3_1_3.o alpha_2_3_1_4_1.o alpha_2_3_1_4.o alpha_2_3_1.o alpha_2_3_2_1.o alpha_2_3_2_2.o alpha_2_3_2_3_1.o alpha_2_3_2_3.o alpha_2_3_2_4_1.o alpha_2_3_2_4.o alpha_2_3_2.o alpha_2_3_3_1.o alpha_2_3_3.o alpha_2_3_4_1.o alpha_2_3_4.o alpha_2_3_5_1.o alpha_2_3_5.o alpha_2_3_6_1.o alpha_2_3_6.o alpha_2_3_7_1.o alpha_2_3_7.o alpha_2_3_8_1.o alpha_2_3_8.o alpha_2_3_9_1_1.o alpha_2_3_9_1.o alpha_2_3_9_2_1.o alpha_2_3_9_2.o alpha_2_3_9.o alpha_2_3.o alpha_2_4_1_1.o alpha_2_4_1.o alpha_2_4.o alpha_2_5_10_1_1.o alpha_2_5_10_1.o alpha_2_5_10_2_1.o alpha_2_5_10_2.o alpha_2_5_10_3_1.o alpha_2_5_10_3.o alpha_2_5_10_4_1.o alpha_2_5_10_4.o alpha_2_5_10_5_1.o alpha_2_5_10_5.o alpha_2_5_10_6_1.o alpha_2_5_10_6.o alpha_2_5_10_7_1.o alpha_2_5_10_7.o alpha_2_5_10_8_1_1.o alpha_2_5_10_8_1.o alpha_2_5_10_8.o alpha_2_5_10.o alpha_2_5_11_1_1.o alpha_2_5_11_1.o alpha_2_5_1_1.o alpha_2_5_11.o alpha_2_5_12_1_1.o alpha_2_5_12_1.o alpha_2_5_1_2.o alpha_2_5_12.o alpha_2_5_13_1_1.o alpha_2_5_1_3_1.o alpha_2_5_13_1.o alpha_2_5_13_2_1.o alpha_2_5_13_2.o alpha_2_5_1_3.o alpha_2_5_13.o alpha_2_5_14_1_1.o alpha_2_5_14_1.o alpha_2_5_14_2_1.o alpha_2_5_14_2.o alpha_2_5_14.o alpha_2_5_1.o alpha_2_5_2_1.o alpha_2_5_2.o alpha_2_5_3_1.o alpha_2_5_3_2.o alpha_2_5_3.o alpha_2_5_4_1.o alpha_2_5_4_2_1.o alpha_2_5_4_2.o alpha_2_5_4.o alpha_2_5_5_1.o alpha_2_5_5_2.o alpha_2_5_5.o alpha_2_5_6_1.o alpha_2_5_6.o alpha_2_5_7_1.o alpha_2_5_7.o alpha_2_5_8_1.o alpha_2_5_8.o alpha_2_5_9_1.o alpha_2_5_9.o alpha_2_5.o alpha_2_6_1_1.o alpha_2_6_1.o alpha_2_6.o alpha_2_7_1_1.o alpha_2_7_1_2_1.o alpha_2_7_1_2.o alpha_2_7_1.o alpha_2_7_2_1.o alpha_2_7_2.o alpha_2_7_3_1.o alpha_2_7_3.o alpha_2_7_4_1.o alpha_2_7_4_2_1.o alpha_2_7_4_2.o alpha_2_7_4.o alpha_2_7_5_1.o alpha_2_7_5.o alpha_2_7_6_1.o alpha_2_7_6.o alpha_2_7_7_1_1.o alpha_2_7_7_1.o alpha_2_7_7.o alpha_2_7.o alpha_2_8_1_1.o alpha_2_8_1.o alpha_2_8_2_1.o alpha_2_8_2.o alpha_2_8_3_1.o alpha_2_8_3.o alpha_2_8_4_1_1.o alpha_2_8_4_1_2_1.o alpha_2_8_4_1_2.o alpha_2_8_4_1.o alpha_2_8_4_2_1.o alpha_2_8_4_2.o alpha_2_8_4_3_1.o alpha_2_8_4_3_2_1.o alpha_2_8_4_3_2.o alpha_2_8_4_3.o alpha_2_8_4_4_1.o alpha_2_8_4_4.o alpha_2_8_4_5_1_1.o alpha_2_8_4_5_1.o alpha_2_8_4_5.o alpha_2_8_4.o alpha_2_8_5_1_1.o alpha_2_8_5_1.o alpha_2_8_5_2_1.o alpha_2_8_5_2.o alpha_2_8_5.o alpha_2_8_6_1_1.o alpha_2_8_6_1.o alpha_2_8_6_2_1.o alpha_2_8_6_2.o alpha_2_8_6_3_1.o alpha_2_8_6_3.o alpha_2_8_6_4_1.o alpha_2_8_6_4.o alpha_2_8_6.o alpha_2_8_7_1_1.o alpha_2_8_7_1.o alpha_2_8_7.o alpha_2_8_8_1_1.o alpha_2_8_8_1.o alpha_2_8_8.o alpha_2_8.o alpha_2.o dip_r_1_1.o dip_r_1_2.o dip_r_1.o dip_r_2.o dip_r.o offset_alpha_1_1_1.o offset_alpha_1_1_3_1.o offset_alpha_1_1_4_1.o offset_alpha_1_1_5_1.o offset_alpha_1_1_6_1.o offset_alpha_1_2_1.o offset_alpha_1_3_1.o offset_alpha_1_4_1.o offset_alpha_2_1_1.o offset_alpha_2_2_1_1.o offset_alpha_2_2_1.o offset_alpha_2_2_2_1.o offset_alpha_2_2_3_1.o offset_alpha_2_2_4_1.o offset_alpha_2_3_1_1.o offset_alpha_2_3_1_3_1.o offset_alpha_2_3_1_4_1.o offset_alpha_2_3_1.o offset_alpha_2_3_2_1.o offset_alpha_2_3_2_3_1.o offset_alpha_2_3_2_4_1.o offset_alpha_2_3_3_1.o offset_alpha_2_3_4_1.o offset_alpha_2_3_5_1.o offset_alpha_2_3_6_1.o offset_alpha_2_3_7_1.o offset_alpha_2_3_8_1.o offset_alpha_2_3_9_1_1.o offset_alpha_2_3_9_1.o offset_alpha_2_3_9_2_1.o offset_alpha_2_4_1_1.o offset_alpha_2_4_1.o offset_alpha_2_5_10_1_1.o offset_alpha_2_5_10_1.o offset_alpha_2_5_10_2_1.o offset_alpha_2_5_10_3_1.o offset_alpha_2_5_10_4_1.o offset_alpha_2_5_10_5_1.o offset_alpha_2_5_10_6_1.o offset_alpha_2_5_10_7_1.o offset_alpha_2_5_10_8_1_1.o offset_alpha_2_5_10_8_1.o offset_alpha_2_5_11_1_1.o offset_alpha_2_5_11_1.o offset_alpha_2_5_1_1.o offset_alpha_2_5_12_1_1.o offset_alpha_2_5_12_1.o offset_alpha_2_5_13_1_1.o offset_alpha_2_5_1_3_1.o offset_alpha_2_5_13_1.o offset_alpha_2_5_13_2_1.o offset_alpha_2_5_14_1_1.o offset_alpha_2_5_14_1.o offset_alpha_2_5_14_2_1.o offset_alpha_2_5_1.o offset_alpha_2_5_2_1.o offset_alpha_2_5_3_1.o offset_alpha_2_5_4_1.o offset_alpha_2_5_4_2_1.o offset_alpha_2_5_5_1.o offset_alpha_2_5_6_1.o offset_alpha_2_5_7_1.o offset_alpha_2_5_8_1.o offset_alpha_2_5_9_1.o offset_alpha_2_6_1_1.o offset_alpha_2_6_1.o offset_alpha_2_7_1_1.o offset_alpha_2_7_1_2_1.o offset_alpha_2_7_1.o offset_alpha_2_7_2_1.o offset_alpha_2_7_3_1.o offset_alpha_2_7_4_1.o offset_alpha_2_7_4_2_1.o offset_alpha_2_7_5_1.o offset_alpha_2_7_6_1.o offset_alpha_2_7_7_1_1.o offset_alpha_2_7_7_1.o offset_alpha_2_8_1_1.o offset_alpha_2_8_1.o offset_alpha_2_8_2_1.o offset_alpha_2_8_3_1.o offset_alpha_2_8_4_1_1.o offset_alpha_2_8_4_1_2_1.o offset_alpha_2_8_4_1.o offset_alpha_2_8_4_2_1.o offset_alpha_2_8_4_3_1.o offset_alpha_2_8_4_3_2_1.o offset_alpha_2_8_4_4_1.o offset_alpha_2_8_4_5_1_1.o offset_alpha_2_8_4_5_1.o offset_alpha_2_8_5_1_1.o offset_alpha_2_8_5_1.o offset_alpha_2_8_5_2_1.o offset_alpha_2_8_6_1_1.o offset_alpha_2_8_6_1.o offset_alpha_2_8_6_2_1.o offset_alpha_2_8_6_3_1.o offset_alpha_2_8_6_4_1.o offset_alpha_2_8_7_1_1.o offset_alpha_2_8_7_1.o offset_alpha_2_8_8_1_1.o offset_alpha_2_8_8_1.o offset_dip_r_1_1.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_alpha' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_alpha' Making all in ccsd_beta gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_beta' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_beta' Compiling beta_1_all.F... Compiling beta_2_all.F... Compiling beta_3_all.F... Compiling beta_4_all.F... Compiling beta_all_offsets.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_beta' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_beta' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a beta_1_all.o beta_2_all.o beta_3_all.o beta_4_all.o beta_all_offsets.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_beta' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_beta' Making all in ccsd_yr gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_yr' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_yr' Compiling ccsd_y_o1.F... Compiling ccsd_y_o2.F... Compiling ccsd_yr1.F... Compiling ccsd_yr2.F... Compiling ccsd_y_tr1.F... Compiling ccsd_y_tr2.F... Compiling alpha_2_yr.F... Compiling ccsd_lr_d1_hh.F... Compiling ccsd_lr_d1_ph.F... Compiling ccsd_lr_d1_hp.F... Compiling ccsd_lr_d1_pp.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_yr' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_yr' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a ccsd_y_o1.o ccsd_y_o2.o ccsd_yr1.o ccsd_yr2.o ccsd_y_tr1.o ccsd_y_tr2.o alpha_2_yr.o ccsd_lr_d1_hh.o ccsd_lr_d1_ph.o ccsd_lr_d1_hp.o ccsd_lr_d1_pp.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_yr' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/ccsd_yr' Making all in response gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/response' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/response' Compiling ccsd_o1.F... Compiling ccsd_o2.F... Compiling eomccsd_o1.F... Compiling eomccsd_o2.F... Compiling ccsdt_o1.F... Compiling ccsdt_o2.F... Compiling ccsdt_o3.F... Compiling ccsdtq_o1.F... Compiling ccsdtq_o2.F... Compiling ccsdtq_o3.F... Compiling ccsdtq_o4.F... gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/response' gmake[3]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/response' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a ccsd_o1.o ccsd_o2.o eomccsd_o1.o eomccsd_o2.o ccsdt_o1.o ccsdt_o2.o ccsdt_o3.o ccsdtq_o1.o ccsdtq_o2.o ccsdtq_o3.o ccsdtq_o4.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[3]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/response' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce/response' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce' Parse error: invalid expression :1 Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a tce_input.o tce_init.o tce_energy.o tce_energy_fragment.o tce_tile.o tce_ao1e.o tce_mo1e.o tce_ao2e.o tce_filename.o createfile.o deletefile.o reconcilefile.o dratoga.o gatodra.o gatoeaf.o get_block.o put_block.o add_block.o tce_tidy.o sf_test.o hbar.o tce_mo2e.o tce_mo1e_offset.o tce_mo2e_offset.o tce_e_offset.o tce_guess_t1.o tce_guess_t2.o tce_zero.o tce_print_x1.o tce_print_x2.o tce_residual_t1.o tce_residual_t2.o tce_residual_t3.o tce_residual_t4.o ma_pack.o sf_print.o ma_print_compact.o ma_scale.o copyfile.o ddotfile.o daxfile.o daxpyfile.o dscalfile.o tce_aod1.o tce_nud1.o tce_mod1.o tce_mod1_offset.o sym_abelian_axis.o tce_mod1_new.o tce_mod1_offset_new.o tce_eom_init.o tce_eom_tidy.o tce_eom_xdiagon.o tce_eom_ydiagon.o tce_t1_offset.o tce_t2_offset.o tce_t3_offset.o tce_t4_offset.o tce_x1_offset.o tce_x2_offset.o tce_x3_offset.o tce_x4_offset.o tce_y1_offset.o tce_y2_offset.o tce_y3_offset.o tce_y4_offset.o tce_mbpt2.o tce_restricted.o tce_hash.o get_hash_block.o put_hash_block.o add_hash_block.o tce_residual_t3a.o tce_t3a_offset.o tce_x3a_offset.o tce_cholesky.o tce_ao2e_cholesky.o tce_ao2e_cholesky_2d.o tce_ao2e_cholesky_4d.o e2_offset_2_offset.o get_block_ind.o get_block_ind_sf.o tce_hash_ind.o tce_mo2e_offset_intorb.o tce_mo2e_offset_size.o tce_mo2e_trans.o atpart_nalength.o tce_mo2e_zones_4a_disk_ga.o tce_mo2e_zones_4a_disk_ga_chop.o tce_mo2e_zones_4a_disk_2s_new.o tce_restart.o tce_restart_triples.o tce_restart_quadruples.o tce_dens_hh_offset.o tce_dens_hp_offset.o tce_dens_pp_offset.o tce_dens_ph_offset.o get_mo_rdm_hh.o get_mo_rdm_hp.o get_mo_rdm_ph.o get_mo_rdm_pp.o ao_rdm_write.o tce_prop_start.o tce_property.o tce_diagnose_t1.o tce_fourindex_driver.o tce_fock_create.o tce_multipole_create.o tce_reference_check.o tce_fourindex_cleanup.o tce_fock_destroy.o tce_multipole_destroy.o tce_create_t1.o tce_create_t2.o tce_create_t3.o tce_create_t4.o tce_create_x1.o tce_create_x2.o tce_create_x3.o tce_create_x4.o tce_create_y1.o tce_create_y2.o tce_create_y3.o tce_create_y4.o tce_clone_x1.o tce_clone_x2.o tce_clone_x3.o tce_clone_x4.o tce_clone_y1.o tce_clone_y2.o tce_clone_y3.o tce_clone_y4.o tce_t1_offset_new.o tce_t2_offset_new.o tce_t3_offset_new.o tce_t4_offset_new.o tce_x1_offset_new.o tce_x2_offset_new.o tce_x3_offset_new.o tce_x4_offset_new.o tce_y1_offset_new.o tce_y2_offset_new.o tce_y3_offset_new.o tce_y4_offset_new.o tce_ccsd_driver.o tce_ccsdt_driver.o tce_ccsdtq_driver.o tce_ccsd_perturbative.o tce_ccsd_lambda_perturbative.o tce_ccsd_lambda_driver.o tce_ccsdt_lambda_driver.o tce_ccsdtq_lambda_driver.o tce_ccsd_response_driver.o tce_ccsdt_response_driver.o tce_ccsdtq_response_driver.o tce_ccsd_symm_polar.o tce_ccsdt_symm_polar.o tce_ccsdtq_symm_polar.o tce_ccsd_lambda_response_driver.o tce_ccsd_asym_polar.o tce_ccsd_hyperpolar.o tce_ao2e_new.o tce_mo2e_new.o tce_tile_new.o tce_init_new.o tce_mo2e_zones_4a_disk_4s_new_patch.o tce_mo2e_zones_4a_disk_4s_new_patch_m2.o tce_mo2e_zones_4a_disk_4s_new_patch_m3.o tce_ao2e_disk.o tce_mo2e_disk.o tce_mo2e_disk_2eorb.o tce_mo2e_incore_2eorb.o tce_mo2e_incore_2eorb_split.o tce_mo2e_hybrid_2eorb_split.o tce_mo2e_offset_intorb_hybrid.o tce_mo2e_2emet3.o tce_mo2e_2emet3_n5.o tce_mo2e_2emet4.o tce_mo2e_2emet4_n5.o get_hash_block_ma.o ccsd_energy_loc.o cc2_energy.o ccsd_lambda.o ccsd_lr_alpha.o ccsd_qr_beta.o tce_dgeev.o tce_schmidt.o tensor_read_write.o tce_diis_act.o tce_mo2e_zones_4a_disk_ga_act.o tce_mo2e_zones_4a_disk_ga_chop_act.o tce_t2a_offset.o tce_x2a_offset.o new_ga4ind_N5.o new4ind_N5_osu.o tce_mo2e_zones_4a_disk_ga_N5.o tce_mo2e_zones_4a_disk_ga_chop_N5.o tce_eom_xguess.o tce_eom_yguess.o ma_transpose.o echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libtce.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/tce' Making libraries in bq gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bq' Making libraries in mm gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mm' Compiling mm_input.F... Compiling mm_data.F... Compiling mm_coords.F... mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) | 1 ...... 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). mm_data.F:418:29: 289 | call ga_brdcst(msg_smd,e, | 2 ...... 418 | call ga_brdcst(msg_smd,g, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling mm_vdw.F... Compiling mm_bond.F... Compiling mm_bond_coords.F... Compiling mm_link.F... Compiling mm_geom.F... mm_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) | 2 ...... 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling mm_vdw_coords.F... Compiling mm_bq.F... Compiling mm_neb.F... Compiling mm_cons.F... mm_cons.F:68:29: 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) | 2 ...... 68 | + ns,dbl_mb(i_as))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). mm_neb.F:46:52: 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) | 1 ...... 194 | if(.not.rtdb_get(rtdb,'mm:scnb_adjust',mt_log,1,scnb_adj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). mm_neb.F:143:72: 143 | & call errquit("error getting crdparm "//pname,0 -1) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mm' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmm.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmm.a mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmm.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmm.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libmm.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mm' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/mm' Making libraries in cons gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/cons' Making libraries in perfm gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' gmake[2]: Nothing to be done for '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libperfm.a'. gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/perfm' Making libraries in dntmc gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dntmc' Compiling dntmc_input.F... dntmc_input.F:48:13: 48 | & nspecies)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dntmc_input.F:58:13: 58 | & nob)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dntmc_input.F:91:13: 91 | & temp)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dntmc_input.F:101:13: 101 | & mcsteps)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dntmc_input.F:133:11: 133 | & 0)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dntmc_input.F:144:13: 144 | & mprnt)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dntmc_input.F:155:11: 155 | & procrestart)) call errquit | 1 ...... 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling dntmc_setgeom.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dntmc' Compiling gibbs.F... gibbs.F:2893:41: 2892 | call ga_brdcst(msg_dntmc0+MSGDBL, PERCENT, mdtob(1), 0) | 2 2893 | call ga_brdcst(msg_dntmc1+MSGDBL, NDA, mdtob(NOB*nspc), 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) gibbs.F:2894:41: 2892 | call ga_brdcst(msg_dntmc0+MSGDBL, PERCENT, mdtob(1), 0) | 2 2893 | call ga_brdcst(msg_dntmc1+MSGDBL, NDA, mdtob(NOB*nspc), 0) 2894 | call ga_brdcst(msg_dntmc2+MSGDBL, NDSIG, mdtob(NOB*nspc), 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) gibbs.F:4068:61: 2728 | & , dynamic)) | 2 ...... 4068 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, unew)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gibbs.F:1195:45: 1195 | call ga_put(g_proc,myid+1,myid+1,1,1,util_sgroup_mygroup(),ld) | 1 ...... 2877 | call ga_put(g_pr,ilo,ihi,jlo,jhi,NUMBERAVR,ld) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). gibbs.F:1199:43: 1199 | call ga_get(g_proc,1,inodesbig,1,1,bigproc,ld) | 1 ...... 2882 | call ga_get(g_pr,ilo,ihi,jlo,jhi,TESTME,ld) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). gibbs.F:1223:72: 1223 | &ga_destroy(g_proc) failed', GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_3' at (1) gibbs.F:929:9: 929 | & dntSEED(1))) | 1 ...... 1546 | if(.not. rtdb_put(rtdb,'rtdb:stored:state',mt_log,3,ostate)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gibbs.F:4115:72: 4115 | DIST = DISTcalc(1) | ^ Warning: 'MEM[(real(kind=8)[0:D.7123] *)_566][0]' may be used uninitialized [-Wmaybe-uninitialized] gibbs.F:3322:72: 3322 | DIST = DISTcalc(1) | ^ Warning: 'MEM[(real(kind=8)[0:D.7806] *)_543][0]' may be used uninitialized [-Wmaybe-uninitialized] gibbs.F:1914:27: 1914 | IF((CONT2 .eq. 0).or.(new_markov_chain)) then | ^ Warning: 'new_markov_chain' may be used uninitialized [-Wmaybe-uninitialized] gibbs.F:1462:30: 1462 | logical new_markov_chain | ^ note: 'new_markov_chain' was declared here gibbs.F:1674:72: 1674 | DIST = DISTcalc(1) | ^ Warning: 'MEM[(real(kind=8)[0:D.8552] *)_487][0]' may be used uninitialized [-Wmaybe-uninitialized] gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dntmc' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dntmc' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdntmc.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdntmc.a dntmc_input.o dntmc_setgeom.o gibbs.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdntmc.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdntmc.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdntmc.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dntmc' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dntmc' Making libraries in dangchang gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dangchang' Compiling dc_initialize.F... Compiling dc_setgeom.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dangchang' Compiling dc_energy.F... dc_energy.F:445:58: 441 | if (.not. rtdb_put(rtdb,'dangchang:energy',mt_dbl,1,UU)) | 2 ...... 445 | if (.not. rtdb_put(rtdb,'dangchang:dipole',mt_dbl,3,DCDIP)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dangchang' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dangchang' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdangchang.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdangchang.a dc_initialize.o dc_setgeom.o dc_energy.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdangchang.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdangchang.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdangchang.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dangchang' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dangchang' Making libraries in ccca gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccca' Compiling task_ccca.F... task_ccca.F:69:27: 45 | + call errquit('task_ccca: rtdb_cput failed',0,RTDB_ERR) | 2 ...... 69 | + 'available.',0,RTDB_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(10)/INTEGER(8)). task_ccca.F:69:72: 69 | + 'available.',0,RTDB_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) task_ccca.F:77:72: 77 | + 'recognized.',0,RTDB_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) task_ccca.F:140:56: 99 | call ccca_err(rtdb_put(rtdb,'ccca:restart',MT_LOG,1,.true.), | 2 ...... 140 | call ccca_err(rtdb_put(rtdb,'ccca:stage',MT_INT,1,0),errcode) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ccca_utils.F... ccca_utils.F:1476:51: 1469 | if (.not.rtdb_put(rtdb,'ccca:nopen',mt_int,1,nopen)) | 2 ...... 1476 | if (.not.rtdb_put(rtdb,'ccca:therm',mt_log,1,therm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). ccca_utils.F:1013:60: 1011 | if (rtdb_get(rtdb,'ccca:restart',MT_LOG,1,restart)) then | 2 1012 | if (restart) 1013 | $ call ccca_err(rtdb_get(rtdb,'ccca:stage',MT_INT,1,stage),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccca' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libccca.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libccca.a task_ccca.o ccca_utils.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libccca.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libccca.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libccca.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccca' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/ccca' Making libraries in dimqm gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dimqm' Compiling dimqm_input.F... Compiling dimpar_input.F... Compiling dimqm_main.F... Compiling dimqm_prep.F... Compiling dimqm_polarizability.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) | 2 ...... 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). dimqm_main.F:191:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) | 2 ...... 191 | if (.not. rtdb_put(rtdb, 'dimqm:edimqm', MT_DBL, 1, edimqm)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_main.F:220:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) | 2 ...... 220 | if (.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). dimqm_main.F:244:72: 244 | $ call errquit("dimqm_main: can't free l_muold", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dimqm_main.F:246:72: 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) dimpar_input.F:265:38: 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) | 2 ...... 265 | $ mt_int, 1, iexp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) | 2 ...... 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) | 2 ...... 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_prep.F:68:63: 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) | 1 ...... 235 | $ mt_int, 1, iexp)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_prep.F:174:52: 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) | 2 ...... 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling dimqm_f2d.F... Compiling dimqm_iterative.F... Compiling qmr_real.F... Compiling qmr_complex.F... qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) | 2 ...... 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling matvecReal.F... matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) | 2 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling matvecComplex.F... Compiling dimqm_EqmE.F... matvecComplex.F:63:62: 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) | 2 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... Compiling dimqm_EqmN.F... Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 2 ...... 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... Compiling dimqm_printAtoms.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) | 2 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) | 2 ...... 294 | if(.not.rtdb_get(dimqm_rtdb,'dimpar:coords', mt_dbl, i3, dimxyz)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) dimqm_addop.F:333:48: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) | 2 ...... 333 | $ mt_dbl, i3, muold(:,:,1))) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) dimqm_addop.F:351:45: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) | 2 ...... 351 | $ mt_dbl, i3, muold(:,:,2))) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) dimqm_addop.F:581:33: 576 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 581 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop.F:582:33: 577 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 582 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_addop.F:598:33: 576 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 598 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop.F:599:33: 577 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) | 2 ...... 199 | call ga_zero(g_dim_r) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling seeded_qmr_real.F... seeded_qmr_real.F:121:38: 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) | 2 ...... 121 | $ mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmr_seed_real.F... qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) | 2 ...... 188 | $ mt_dbl, 1,sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling seeded_qmr_real_augment.F... Compiling dimqm_tidy.F... seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) | 2 ...... 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). seeded_qmr_real_augment.F:342:49: 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) | 2 ...... 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling qmr_seed_complex.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) | 2 ...... 202 | $ mt_dbl, 1, cosn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). qmr_seed_complex.F:263:41: 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) | 2 ...... 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling seeded_qmr_complex.F... Compiling dimqm_broadcast.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) | 2 ...... 128 | $ mt_dcpl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/INTEGER(8)). seeded_qmr_complex.F:155:34: 154 | call ga_brdcst(msg_dimqm, sinn, mdtob(2), 0) | 2 155 | call ga_brdcst(msg_dimqm, cosn, mdtob(1), 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). seeded_qmr_complex.F:292:41: 163 | call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1)) | 2 ...... 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) | 2 ...... 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling CubicSpline.F... Compiling dim_fock_xc.F... Compiling dim_getv.F... Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... Compiling dim_grid_quadv0.F... Compiling dim_grid_quadv0a.F... dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) | 2 ...... 279 | $ dbl_mb(k_dimxyz))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dim_grid_quadv0.F:7:37: 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) | 1 Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... Compiling dimqm_util.F... dimqm_util.F:73:57: 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) | 2 ...... 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling dimqm_addop_uhf.F... dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) | 2 ...... 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_addop_uhf.F:454:33: 449 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 454 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop_uhf.F:455:33: 450 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 455 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_addop_uhf.F:471:33: 449 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 471 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop_uhf.F:472:33: 450 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 472 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_addop_uhf.F:979:33: 449 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 979 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop_uhf.F:980:33: 450 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 980 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dimqm_addop_uhf.F:998:33: 449 | $ g_dcv, 1, nbf, 1, nbf, | 2 ...... 998 | $ g_movecs, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop_uhf.F:999:33: 450 | $ g_movecs, 1, nbf, 1, nclosed, | 2 ...... 999 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dimqm' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdimqm.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdimqm.a dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdimqm.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdimqm.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libdimqm.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dimqm' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/dimqm' Making libraries in fcidump gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fcidump' Compiling fcidump_inp.F... Compiling task_fcidump.F... Compiling fcidump_header.F... task_fcidump.F:78:11: 50 | if (.not. rtdb_get(rtdb, 'fcidump:mos', mt_log, 1, molecorb)) | 2 ...... 78 | $ vir_frozen)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_fcidump.F:88:11: 73 | $ occ_frozen)) | 2 ...... 88 | $ .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). fcidump_header.F:104:56: 86 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) | 2 ...... 104 | if (.not. rtdb_get(rtdb, 'dft:mult', MT_INT, 1,mult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fcidump' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libfcidump.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libfcidump.a fcidump_inp.o task_fcidump.o fcidump_header.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libfcidump.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libfcidump.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libfcidump.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fcidump' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/fcidump' Making libraries in gwmol gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gwmol' Compiling gwmol.F... Compiling ga_chol_inv_seq.F... Compiling gw_input.F... Compiling gw_defaults.F... Compiling gw_init.F... gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) | 2 63 | $ call errquit('gw_input: rtdb_put failed', 100, RTDB_ERR) 64 | if (.not.rtdb_put(rtdb, 'gw:eviter', mt_int, 1, eviter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). gw_input.F:146:26: 57 | 100 if (.not. inp_i(eviter)) then | 2 ...... 146 | if (.not. inp_i(noqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_input.F:150:26: 57 | 100 if (.not. inp_i(eviter)) then | 2 ...... 150 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_input.F:162:26: 57 | 100 if (.not. inp_i(eviter)) then | 2 ...... 162 | if (.not. inp_i(noqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_input.F:166:26: 57 | 100 if (.not. inp_i(eviter)) then | 2 ...... 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling gw_finalize.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. | 2 ...... 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling gw_memory.F... Compiling gw_vxc.F... Compiling gw_donewton.F... Compiling gw_cdgw.F... Compiling gw_cdgw_buildin.F... Compiling gw_cdgw_newton.F... Compiling gw_cdgw_graph.F... gw_init.F:86:56: 83 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) | 2 ...... 86 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_init.F:333:34: 168 | call int_init(pars%rtdb, 1, cd_bas_han) | 2 ...... 333 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling gw_analytic.F... Compiling gw_analytic_newton.F... gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) | 2 87 | call ga_brdcst(1038,clusters, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_cdgw_newton.F:175:32: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... 175 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling gw_analytic_graph.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gwmol' gw_analytic_newton.F:101:28: 100 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) | 2 101 | call ga_brdcst(1038,clusters, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_analytic_newton.F:203:32: 100 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... 203 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) | 2 ...... 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_analytic_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) | 2 ...... 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling gw_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... Compiling gw_analytic_wmn.F... Compiling gw_analytic_sigmac.F... Compiling gw_analytic_addrpa.F... Compiling gw_analytic_ovscale.F... Compiling gw_analytic_rpa.F... Compiling gw_analytic_scalxpy.F... Compiling gw_analytic_sigmac_graph.F... Compiling gw_minres.F... Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... Compiling gw_cdgw_buildrn_minres.F... gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) | 1 Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) gw_minres.F:98:46: 98 | call gw_aprod(OV1,factor,x,y,-2d0,0d0,npoles,n) | 1 Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) gw_minres.F:170:47: 170 | call gw_aprod(OV1,factor,v,y,4d0,0d0,npoles,n) | 1 Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) gw_minres.F:172:47: 172 | call gw_aprod(OV1,factor,v,y,2d0,0d0,npoles,n) | 1 Warning: Rank mismatch in argument 'npoles' at (1) (scalar and rank-1) gw_minres.F:344:28: 291 | call ga_brdcst(1038,istop,ma_sizeof(mt_int,1,mt_byte),0) | 2 ...... 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). gw_cdgw_buildrn_minres.F:207:28: 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) | 2 ...... 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_buildrn_minres.F:192:72: 192 | $ (0.5d0/(temp - arg))**2) ) | ^ Warning: 'dfactor.offset' may be used uninitialized [-Wmaybe-uninitialized] gw_cdgw_buildrn_minres.F:57:71: 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor | ^ note: 'dfactor.offset' was declared here gw_cdgw_buildrn_minres.F:192:72: 192 | $ (0.5d0/(temp - arg))**2) ) | ^ Warning: 'dfactor.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] gw_cdgw_buildrn_minres.F:57:71: 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor | ^ note: 'dfactor.dim[1].stride' was declared here gw_ri_init.F:188:72: 188 | offk = k_buf + offset*nij | ^ Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] gw_ri_init.F:31:39: 31 | integer g_3ceris,shlo,shhi,offset,ld | ^ note: 'offset' was declared here gw_cdgw_buildpi.F:298:20: 298 | elseif (dorfp) then | ^ Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] gw_cdgw_buildpi.F:40:22: 40 | logical ok,dorfp | ^ note: 'dorfp' was declared here gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gwmol' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gwmol' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libgwmol.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libgwmol.a gwmol.o ga_chol_inv_seq.o gw_input.o gw_defaults.o gw_init.o gw_finalize.o gw_memory.o gw_vxc.o gw_donewton.o gw_cdgw.o gw_cdgw_buildin.o gw_cdgw_newton.o gw_cdgw_graph.o gw_analytic.o gw_analytic_newton.o gw_analytic_graph.o gw_ri_init.o gw_invdiag.o gw_tools.o gw_analytic_wmn.o gw_analytic_sigmac.o gw_analytic_addrpa.o gw_analytic_ovscale.o gw_analytic_rpa.o gw_analytic_scalxpy.o gw_analytic_sigmac_graph.o gw_minres.o gw_cdgw_buildrn_graph.o gw_cdgw_buildiw.o gw_cdgw_buildin_graph.o gw_cdgw_buildpi.o gw_cdgw_buildrn_minres.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libgwmol.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libgwmol.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libgwmol.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gwmol' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/gwmol' Making libraries in bsemol gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bsemol' Compiling bsemol.F... Compiling bse_input.F... Compiling bse_init.F... Compiling bse_analytic.F... bse_input.F:119:50: 62 | if (.not.rtdb_put(rtdb, 'bse:analytic', mt_log, 1, .true.)) | 2 ...... 119 | if(.not.rtdb_put(rtdb,'bse:elower',mt_dbl,1,temp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling bse_davidson.F... Compiling bse_lanczos.F... Compiling bse_defaults.F... Compiling bse_finalize.F... Compiling bse_ri_init.F... bse_defaults.F:21:47: 12 | ok = rtdb_put(rtdb,'bse:analytic',mt_log,1,.true.) .and. | 2 ...... 21 | & rtdb_put(rtdb,'bse:elower',mt_dbl,1,0d0) .and. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). bse_init.F:107:57: 67 | if (.not.rtdb_get(pars%rtdb,'bse:init',mt_log,1,ldum)) | 2 ...... 107 | if(.not.rtdb_get(pars%rtdb,'bse:elower',mt_dbl,1,pars%elower)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). bse_init.F:293:34: 153 | call int_init(pars%rtdb, 1, cd_bas_han) | 2 ...... 293 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling bse_wmn.F... bse_davidson.F:128:31: 94 | call ga_set_data(g_x,2,(/npoles,ntrials/),mt_dbl) | 2 ...... 128 | call ga_set_data(g_wia,1,npoles,mt_dbl) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) bse_davidson.F:131:22: 97 | $ (/pars%nblocks,1/),(/ga_nnodes(),1/)) | 2 ...... 131 | $ pars%nblocks,ga_nnodes()) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) bse_davidson.F:131:35: 97 | $ (/pars%nblocks,1/),(/ga_nnodes(),1/)) | 2 ...... 131 | $ pars%nblocks,ga_nnodes()) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) bse_davidson.F:178:28: 79 | call ga_brdcst(mt_int,idum,ma_sizeof(mt_int,1,mt_byte),inode) | 2 ...... 178 | call ga_brdcst(mt_dbl,dbl_mb(k_dia), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling bse_analytic_cis.F... Compiling bse_analytic_tda.F... Compiling bse_oscstr.F... Compiling bse_puteris.F... Compiling bse_get_eia.F... Compiling bse_davidson_diagonal.F... Compiling bse_davidson_kvec.F... Compiling bse_davidson_guess.F... Compiling bse_davidson_kortho.F... Compiling bse_davidson_restart.F... Compiling bse_davidson_newvecs.F... Compiling bse_davidson_residual.F... Compiling bse_s2.F... gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bsemol' Compiling bse_buildw.F... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bsemol' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bsemol' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libbsemol.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libbsemol.a bsemol.o bse_input.o bse_init.o bse_analytic.o bse_davidson.o bse_lanczos.o bse_defaults.o bse_finalize.o bse_ri_init.o bse_wmn.o bse_analytic_cis.o bse_analytic_tda.o bse_oscstr.o bse_puteris.o bse_get_eia.o bse_davidson_diagonal.o bse_davidson_kvec.o bse_davidson_guess.o bse_davidson_kortho.o bse_davidson_restart.o bse_davidson_newvecs.o bse_davidson_residual.o bse_s2.o bse_buildw.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libbsemol.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libbsemol.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/libbsemol.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bsemol' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/bsemol' Making libraries in 64to32blas gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/64to32blas' GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:28: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:28: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/64to32blas' GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:28: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:28: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' Compiling yscal.F... Compiling ycopy.F... Compiling ydot.F... Compiling ygemm.F... Compiling ygemv.F... Compiling iyamax.F... Compiling ygesv.F... Compiling ygesvd.F... Compiling yaxpy.F... Compiling yspsvx.F... Compiling yposv.F... Compiling ysyev.F... Compiling ysyevd.F... Compiling ysyevx.F... Compiling yger.F... Compiling yrot.F... Compiling ylaset.F... Compiling yswap.F... Compiling ygebak.F... Compiling ygebal.F... Compiling ynrm2.F... Compiling ylacpy.F... Compiling ylascl.F... Compiling ylange.F... Compiling ytrevc.F... Compiling yhseqr.F... Compiling yorghr.F... Compiling ygehrd.F... Compiling ysterf.F... Compiling ylarnv.F... Compiling ylagtf.F... Compiling ylagts.F... Compiling yasum.F... Compiling ypotri.F... Compiling ypotrf.F... Compiling ysygv.F... Compiling ygeev.F... Compiling ygeevx.F... Compiling ygels.F... Compiling ygelss.F... Compiling ygtsv.F... Compiling ypftrf.F... Compiling ypftri.F... Compiling ytfsm.F... Compiling ygetrf.F... Compiling ygetri.F... Compiling ygetrs.F... Compiling ifily.F... Compiling jscal.F... Compiling jaxpy.F... Compiling jgemm.F... Compiling jheev.F... Compiling jcopy.F... Compiling jdotc.F... Compiling ijamax.F... Compiling jgesvd.F... Compiling jgeev.F... Compiling jgetrs.F... Compiling jgetrf.F... Compiling jlacpy.F... Compiling ysfrk.F... Compiling ysysv.F... Compiling ysytrf.F... Compiling ysytrs.F... Compiling ysymm.F... Compiling ysymv.F... Compiling ysyr2k.F... Compiling ytrmm.F... Compiling ytrtri.F... Compiling jlacp2.F... Compiling ysyrk.F... Compiling jsyrk.F... Compiling jsysv.F... Compiling jsytrf.F... Compiling ystebz.F... Compiling ystein.F... gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/64to32blas' gmake[2]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/64to32blas' GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl' ../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl' GNUmakefile:28: warning: overriding recipe for target '64_to_32' ../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32' GNUmakefile:28: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' Got lock on /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/lib64to32.lock ar rU /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/lib64to32.a yscal.o ycopy.o ydot.o ygemm.o ygemv.o iyamax.o ygesv.o ygesvd.o yaxpy.o yspsvx.o yposv.o ysyev.o ysyevd.o ysyevx.o yger.o yrot.o ylaset.o yswap.o ygebak.o ygebal.o ynrm2.o ylacpy.o ylascl.o ylange.o ytrevc.o yhseqr.o yorghr.o ygehrd.o ysterf.o ylarnv.o ylagtf.o ylagts.o yasum.o ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o ygels.o ygelss.o ygtsv.o ypftrf.o ypftri.o ytfsm.o ygetrf.o ygetri.o ygetrs.o ifily.o jscal.o jaxpy.o jgemm.o jheev.o jcopy.o jdotc.o ijamax.o jgesvd.o jgeev.o jgetrs.o jgetrf.o jlacpy.o ysfrk.o ysysv.o ysytrf.o ysytrs.o ysymm.o ysymv.o ysyr2k.o ytrmm.o ytrtri.o jlacp2.o ysyrk.o jsyrk.o jsysv.o jsytrf.o ystebz.o ystein.o ar: warning: creating /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/lib64to32.a echo /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/lib64to32.a /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/lib64to32.a gmake[2]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/64to32blas' gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/64to32blas' /usr/local/bin/gmake nwchem.o stubs.o gmake[1]: Entering directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src' gfortran14 -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -g -fno-aggressive-loop-optimizations -I. -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/..'" -DNWCHEM_BRANCH="'7.3.0'" -c -o nwchem.o nwchem.F gfortran14 -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -g -fno-aggressive-loop-optimizations -I. -I/usr/local/include -I/usr/local/include -I/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/include -I/usr/local/include -I/usr/local/include -I/usr/local/include -DMPICH_NO_ATTR_TYPE_TAGS -DNOIO -DEAFHACK -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DUSE_LIBXC -DBLAS_NOTHREADS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/..'" -DNWCHEM_BRANCH="'7.3.0'" -c -o stubs.o stubs.F gmake[1]: Leaving directory '/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src' gfortran14 -ffast-math -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -g -fno-aggressive-loop-optimizations -Wl,-rpath=/usr/local/lib/gcc14 -L/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64 -L/usr/local/lib/gcc14 -L/usr/local/lib -o /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol -lbsemol -lnwcutil -lga -larmci -lperfm -lpeigs_comm -lcons -lbq -lnwcutil /usr/local/lib/libscalapack.so -l64to32 -L/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/ -lnwclapack -L/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../lib/LINUX64/ -lnwcblas -lcomex -lblas -lm -L/usr/local/lib -lpthread -lnwcutil -L/usr/local/lib/python3.11/config-3.11 -lpython3.11 -lintl -ldl -L/usr/local/lib -lintl -lutil -lm -L/wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../src/libext/libxc/install/lib -lnwc_xcf03 -lnwc_xc -L/usr/local/lib/gcc14 -L/usr/local/lib -lmpifort -lmpi -L/usr/local/lib -lhwloc /bin/rm -f nwchem.o stubs.o =========================================================================== =================================================== ===== env: USE_PACKAGE_DEPENDS_ONLY=1 USER=root UID=0 GID=0 ===> nwchem-7.3.1_1 depends on package: nwchem-data>0 - not found ===> Installing existing package /packages/All/nwchem-data-7.3.1.pkg [pkg.DaveG.ca] Installing nwchem-data-7.3.1... [pkg.DaveG.ca] Extracting nwchem-data-7.3.1: .......... done ===> nwchem-7.3.1_1 depends on package: nwchem-data>0 - found ===> Returning to build of nwchem-7.3.1_1 ===> nwchem-7.3.1_1 depends on executable: gfortran14 - found ===> nwchem-7.3.1_1 depends on file: /usr/local/bin/python3.11 - found =========================================================================== =================================================== ===== env: NO_DEPENDS=yes USER=root UID=0 GID=0 ===> Staging for nwchem-7.3.1_1 ===> Generating temporary packing list install -m 0644 /wrkdirs/usr/ports/science/nwchem/work/nwchemrc /wrkdirs/usr/ports/science/nwchem/work/stage/usr/local/etc/nwchemrc install -s -m 555 /wrkdirs/usr/ports/science/nwchem/work/nwchem-7.3.1/src/../bin/LINUX64/nwchem /wrkdirs/usr/ports/science/nwchem/work/stage/usr/local/bin/nwchem ====> Compressing man pages (compress-man) =========================================================================== =================================================== ===== env: 'PKG_NOTES=build_timestamp ports_top_git_hash ports_top_checkout_unclean port_git_hash port_checkout_unclean built_by' 'PKG_NOTE_build_timestamp=2026-03-12T04:27:20+0000' 'PKG_NOTE_ports_top_git_hash=26b198eb3ee3' 'PKG_NOTE_ports_top_checkout_unclean=no' 'PKG_NOTE_port_git_hash=ef12990cc39d' 'PKG_NOTE_port_checkout_unclean=no' 'PKG_NOTE_built_by=poudriere-git-3.4.2' NO_DEPENDS=yes USER=root UID=0 GID=0 ===> Building packages for nwchem-7.3.1_1 ===> Building nwchem-7.3.1_1 =========================================================================== =>> Cleaning up wrkdir ===> Cleaning for nwchem-7.3.1_1 build of science/nwchem | nwchem-7.3.1_1 ended at Thu Mar 12 01:37:57 EDT 2026 build time: 01:10:38