Diff of the two buildlogs: -- --- b1/build.log 2024-04-08 09:32:14.649025192 +0000 +++ b2/build.log 2024-04-08 14:32:06.271866612 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Apr 7 16:32:36 -12 2024 -I: pbuilder-time-stamp: 1712550756 +I: Current time: Mon Apr 8 23:36:56 +14 2024 +I: pbuilder-time-stamp: 1712569016 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -33,52 +33,84 @@ dpkg-source: info: applying 32bit_overflow_n2_ccsd_2824153.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/7089/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/18725/tmp/hooks/D01_modify_environment starting +debug: Running on virt64c. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Apr 8 09:39 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/18725/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/18725/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='armhf' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=3 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='armhf' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="21" [3]="1" [4]="release" [5]="arm-unknown-linux-gnueabihf") + BASH_VERSION='5.2.21(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=armhf + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=4 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=arm + HOST_ARCH=armhf IFS=' ' - INVOCATION_ID='2b575f19f531485bb8b60243886235b3' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='7089' - PS1='# ' - PS2='> ' + INVOCATION_ID=acbbd64287e4453786cc7f8161c07fdf + LANG=C + LANGUAGE=it_CH:it + LC_ALL=C + MACHTYPE=arm-unknown-linux-gnueabihf + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnueabihf + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=18725 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.LNlCah1m/pbuilderrc_psmU --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.LNlCah1m/b1 --logfile b1/build.log nwchem_7.2.2-2.dsc' - SUDO_GID='113' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://10.0.0.15:3142/' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.LNlCah1m/pbuilderrc_G9iG --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.LNlCah1m/b2 --logfile b2/build.log nwchem_7.2.2-2.dsc' + SUDO_GID=113 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://10.0.0.15:3142/ I: uname -a - Linux virt32a 6.1.0-18-armmp-lpae #1 SMP Debian 6.1.76-1 (2024-02-01) armv7l GNU/Linux + Linux i-capture-the-hostname 6.1.0-18-arm64 #1 SMP Debian 6.1.76-1 (2024-02-01) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Apr 4 09:44 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/7089/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Apr 5 07:43 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/18725/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -287,7 +319,7 @@ Get: 135 http://deb.debian.org/debian unstable/main armhf python3.11-dev armhf 3.11.8-3+b3 [501 kB] Get: 136 http://deb.debian.org/debian unstable/main armhf python3-dev armhf 3.11.8-1 [26.1 kB] Get: 137 http://deb.debian.org/debian unstable/main armhf libscalapack-mpich-dev armhf 2.2.1-3.1 [9760 B] -Fetched 66.5 MB in 2s (32.1 MB/s) +Fetched 66.5 MB in 6s (12.0 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:armhf. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19466 files and directories currently installed.) @@ -734,8 +766,8 @@ Setting up tzdata (2024a-2) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Apr 8 04:37:56 UTC 2024. -Universal Time is now: Mon Apr 8 04:37:56 UTC 2024. +Local time is now: Mon Apr 8 09:40:00 UTC 2024. +Universal Time is now: Mon Apr 8 09:40:00 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -879,7 +911,11 @@ fakeroot is already the newest version (1.33-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/nwchem-7.2.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../nwchem_7.2.2-2_source.changes +I: user script /srv/workspace/pbuilder/18725/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/18725/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/nwchem-7.2.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../nwchem_7.2.2-2_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.2-2 dpkg-buildpackage: info: source distribution unstable @@ -892,7 +928,7 @@ make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.2' rm -rf /build/reproducible-path/nwchem-7.2.2/pristine-src /build/reproducible-path/nwchem-7.2.2/build-mpich /build/reproducible-path/nwchem-7.2.2/build-openmpi dh_testdir -(cd /build/reproducible-path/nwchem-7.2.2/src && make -j 3 realclean) +(cd /build/reproducible-path/nwchem-7.2.2/src && make -j 4 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.2/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" @@ -901,29 +937,29 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.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 smd_input 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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> nwchem_config.h +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo The following subdirectories are built: >> NWCHEM_CONFIG -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" >> 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" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo NWints analyz atomscf bq 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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> 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" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -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 -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq 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 (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** @@ -7768,7 +7804,7 @@ rm -f *.db movecs fort.41 fort.44 rm -f util/util_version.F make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/src' -(cd /build/reproducible-path/nwchem-7.2.2/doc && make -j 3 realclean) +(cd /build/reproducible-path/nwchem-7.2.2/doc && make -j 4 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.2/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/doc' @@ -7845,17 +7881,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 3 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 4 nwchem_config); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 3 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 4 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ - (cd ${NWCHEM_TOP}/src && make -j 3); \ - (cd ${NWCHEM_TOP}/src/util && make -j 3); \ - (cd ${NWCHEM_TOP}/src && make -j 3 link); \ + (cd ${NWCHEM_TOP}/src && make -j 4); \ + (cd ${NWCHEM_TOP}/src/util && make -j 4); \ + (cd ${NWCHEM_TOP}/src && make -j 4 link); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 3 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 4 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX/nwchem ${NWCHEM_TOP}/bin/LINUX/nwchem.${mpi_flavor}; \ done @@ -7871,28 +7907,28 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.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 smd_input 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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo NWints analyz atomscf bq 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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> 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" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -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 -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo The following directories are excluded from the build: >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq 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 echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F 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 smd_input 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 @@ -7905,30 +7941,30 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h 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 smd_input 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 -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -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" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG -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" >> 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" >> nwchem_config.h +for module in NWints analyz atomscf bq 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 echo NWints analyz atomscf bq 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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> 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" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -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 -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq 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 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 smd_input 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 -cat util_module_avail_F.end >> ../util/util_module_avail.F echo "No extra configuration libraries were added " >> NWCHEM_CONFIG make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src' @@ -7938,8 +7974,8 @@ test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX test -d /build/reproducible-path/nwchem-7.2.2/build-mpich/bin/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.2/build-mpich/bin/LINUX -./util/util_nwchem_version.bash Making libraries in include +./util/util_nwchem_version.bash for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons 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 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.2.2/build-mpich/src/$dir ; \ (cd /build/reproducible-path/nwchem-7.2.2/build-mpich/src/$dir; make include_stamp) ; \ @@ -8866,6 +8902,7 @@ 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(4)/LOGICAL(4)). +Compiling basisP.F... basis.F:2081:62: 2057 | status = status .and. rtdb_put(rtdb,tmp,mt_int,1,ntagsin) @@ -8882,7 +8919,6 @@ 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(4)). -Compiling basisP.F... Compiling bas_blas.F... Compiling bas_blasP.F... Compiling bas_vec_info.F... @@ -8894,6 +8930,8 @@ Compiling geom.F... Compiling geom_input.F... Compiling geom_input2.F... +Compiling geom_3d.F... +Compiling geom_2d.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -8934,8 +8972,6 @@ 3409 | 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(4)/LOGICAL(4)). -Compiling geom_3d.F... -Compiling geom_2d.F... Compiling geom_1d.F... Compiling geom_numcore.F... geom_numcore.F:106:51: @@ -9440,7 +9476,6 @@ Compiling print_center.F... Compiling util_flush.F... Compiling util_sgroup.F... -Compiling util_host.c... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -9449,6 +9484,7 @@ 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(4)/LOGICAL(4)). +Compiling util_host.c... Compiling util_date.c... Compiling input_echo.F... Compiling util_transpose.F... @@ -9554,7 +9590,6 @@ Compiling util_getarg.F... Compiling util_nwchemrc.F... Compiling util_md.F... -Compiling util_md_c.c... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -9587,6 +9622,7 @@ 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 util_md_c.c... Compiling util_md_sockets.c... Compiling dgewr.F... Compiling atoi.F... @@ -9637,7 +9673,6 @@ Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... -Compiling ga_lkain_ext.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -9718,6 +9753,7 @@ 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(4)/REAL(8)). +Compiling ga_lkain_ext.F... Compiling ma_print.F... Compiling freeze_input.F... freeze_input.F:83:51: @@ -9990,13 +10026,6 @@ Compiling util_nwsort.F... Compiling util_mygabcast.c... Compiling util_getppn.c... -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... ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -10047,6 +10076,13 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(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... @@ -10072,8 +10108,6 @@ | ^~~~~~~~~~~~~~~~~~~~~~ Compiling md5.c... Compiling ga_matpow.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwcutil.a md5wrap.o md5.o Compiling util_pack.F... util_pack.F:134:28: @@ -10083,14 +10117,16 @@ 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)). -ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwcutil.a Compiling dabssum.F... -Compiling util_version.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwcutil.a md5wrap.o md5.o Compiling dabsmax.F... -grep: aru.tmp: No such file or directory +ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwcutil.a Compiling dfill.F... -Compiling util_scalapack_info.F... +grep: aru.tmp: No such file or directory +Compiling util_version.F... Compiling ifill.f... +Compiling util_scalapack_info.F... Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... @@ -10106,7 +10142,6 @@ Compiling util_gnxtval.c... Compiling nxtask.F... Compiling util_mirror.F... -Compiling ga_copy_dz.F... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -10115,16 +10150,17 @@ 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 ga_copy_dz.F... Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... -Compiling icopy.f... util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ +Compiling icopy.f... Compiling dsum.f... Compiling dgefa.f... Compiling zsum.f... @@ -10135,6 +10171,7 @@ (make lib ) || exit 1 (cd ./src/c; make) Compiling clustrfix.c... +Compiling mgscs.c... clustrfix.c: In function 'clustrfix_': clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 139 | DoublePrecision eps, xj1, xj2; @@ -10152,7 +10189,6 @@ clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] 62 | static Integer clustr_check(c1, cn, imin, imax) | ^~~~~~~~~~~~ -Compiling mgscs.c... Compiling pscale.c... pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] @@ -10232,6 +10268,9 @@ clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; | ^~~~ +clustrxx5.c:128:11: warning: 'myindx' may be used uninitialized [-Wmaybe-uninitialized] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~~~ Compiling clustrxx4.c... clustrxx4.c: In function 'clustrinv4_': clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] @@ -10243,9 +10282,6 @@ clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 78 | Integer me, naproc, Zvec; | ^~~~~~ -clustrxx5.c:128:11: warning: 'myindx' may be used uninitialized [-Wmaybe-uninitialized] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~~~ Compiling pstein4.c... pstein4.c: In function 'pstein4': pstein4.c:242:36: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] @@ -10358,16 +10394,22 @@ 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ Compiling de_sym.c... +Compiling exit.c... +Compiling exit2.c... de_sym.c: In function 'un_load': de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] 250 | Integer indx, jndx, j, k, icount; | ^~~~~~ -Compiling exit.c... -Compiling exit2.c... Compiling forLL.c... Compiling forLU.c... Compiling gmax.c... Compiling inverse.c... +Compiling lu_mxm2.c... +Compiling mapdif.c... +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; @@ -10376,22 +10418,19 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ -Compiling lu_mxm2.c... -Compiling mapdif.c... -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ Compiling mapdif1.c... +Compiling matmax.c... +Compiling mdif2b.c... mapdif1.c: In function 'mapdif1_': mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 79 | Integer me; | ^~ -Compiling matmax.c... -Compiling mdif2b.c... Compiling mdiff1.c... Compiling mdiff2.c... Compiling memreq.c... +Compiling memreq_f.c... +Compiling mgs5.c... +Compiling mxm25.c... memreq.c: In function 'memreq_': memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; @@ -10423,20 +10462,23 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ -Compiling memreq_f.c... -Compiling mgs5.c... -Compiling mxm25.c... Compiling mxm5x.c... Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... +Compiling pdspevx.c... +Compiling pdspgv_c.c... +Compiling pdspgvx.c... +pdspgv_c.c: In function 'pdspgv': +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ pdspev_c.c: In function 'pdspev': pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ -Compiling pdspevx.c... pdspevx.c: In function 'pdspevx': pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; @@ -10468,12 +10510,6 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -Compiling pdspgv_c.c... -pdspgv_c.c: In function 'pdspgv': -pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 229 | Integer i, j, k, isize, msize, me, nproc; - | ^~~~~ -Compiling pdspgvx.c... Compiling pdsptri.c... Compiling peigs_cmod.f... Compiling pipe_fut.c... @@ -10563,7 +10599,6 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -Compiling pstebz11.c... pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -10576,6 +10611,7 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ +Compiling pstebz11.c... pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -10598,7 +10634,6 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -Compiling inv_it4.c... pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -10611,6 +10646,7 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ +Compiling inv_it4.c... inv_it4.c: In function 'inv_it4': inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 78 | DoublePrecision xj, sep; @@ -10630,13 +10666,13 @@ clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] 188 | DoublePrecision ortol, xj, sepfine; | ^~~~~ -Compiling r_ritz.c... clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ clustrf5.c:187:19: note: 'xjm' was declared here 187 | DoublePrecision xjm, eps1; | ^~~ +Compiling r_ritz.c... r_ritz.c: In function 'r_ritz_': r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; @@ -10701,7 +10737,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libperfm.a Making libraries in bq Compiling bq_input.F... -Compiling bq_data.F... bq_input.F:49:56: 49 | if (.not. rtdb_get(rtdb, 'bq:max_nbq', mt_int, 1, max_nbq)) @@ -10710,6 +10745,7 @@ 523 | & mt_dbl,ncenter_tmp,charge)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling bq_data.F... Compiling bq_rtdb.F... bq_rtdb.F:109:50: @@ -10730,7 +10766,6 @@ Compiling cons_input.F... Compiling cons.F... Compiling cons_utils.F... -Compiling cons_springs.F... cons.F:564:20: 564 | > mt_int,1,nfa) @@ -10739,16 +10774,8 @@ 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(4)/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(4)/INTEGER(4)). +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 @@ -10765,6 +10792,15 @@ 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(4)/LOGICAL(4)). +Compiling cons_data.F... +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(4)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libcons.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libcons.a cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libcons.a @@ -10795,7 +10831,6 @@ note: this is the location of the previous definition Compiling exact_mem.F... -Compiling exactd_mem.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -10804,6 +10839,7 @@ 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(4)/LOGICAL(4)). +Compiling exactd_mem.F... Compiling int_1cg.F... Compiling int_1e3ov.F... Compiling int_1estv.F... @@ -10823,7 +10859,6 @@ Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... -Compiling int_l1e3ov.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -10832,6 +10867,7 @@ 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(4)). +Compiling int_l1e3ov.F... Compiling int_l1eall.F... Compiling int_l1eh1.F... Compiling int_l1eke.F... @@ -11202,6 +11238,44 @@ Making all in texas Compiling abcd.F... Compiling texas_face.F... +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(4) +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) +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 (56 vs 336 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 (280 vs 336 bytes) +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 (760008 vs 12 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 (12 vs 760008 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 (12 vs 760008 bytes) Compiling texas_hf.F... texas_hf.F:436:72: @@ -11453,44 +11527,6 @@ 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(4) -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(4) -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) -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 (56 vs 336 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 (280 vs 336 bytes) -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 (760008 vs 12 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 (12 vs 760008 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 (12 vs 760008 bytes) Compiling big_service.F... big_service.F:805:72: @@ -11949,7 +11985,6 @@ Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... -Compiling spec_destiny.F... spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -12300,6 +12335,7 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) +Compiling spec_destiny.F... Compiling memoha.F... Compiling precalc2.F... precalc2.F:34:72: @@ -12587,6 +12623,7 @@ Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.F... +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) @@ -12595,7 +12632,6 @@ 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_contract.f... Compiling ecp_cstrans.F... Compiling ecp_down_m.f... Compiling ecp_gaussq.f... @@ -13025,6 +13061,7 @@ Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... +Compiling ga_cont_blk.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -13081,7 +13118,6 @@ 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(4)/REAL(8)). -Compiling ga_cont_blk.F... Compiling mull_pop.F... mull_pop.F:162:44: @@ -13578,6 +13614,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling uhf.F... +Compiling uhf_hessv.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -13666,7 +13703,6 @@ 1591 | 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) -Compiling uhf_hessv.F... Compiling fock_2e_rep.F... Compiling uhf_hessv2.F... Compiling print_integ_list.F... @@ -13964,6 +14000,7 @@ Compiling print_integrals.F... Compiling rohf_hessv2_ext.F... Compiling rohf_hessv3_ext.F... +Compiling uhf_hessv2_ext.F... rohf_hessv3_ext.F:88:11: 88 | & g_movecs, @@ -13974,7 +14011,7 @@ 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -13985,7 +14022,6 @@ 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... Making all in fast @@ -14014,14 +14050,13 @@ Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) Compiling fock_labscal.F... Compiling fock_2e_c.F... -Compiling xlm_poles.F... Compiling fock_scale.F... +Compiling xlm_poles.F... Compiling fock_densc.F... Compiling cheby.F... Compiling schwarz_atom.F... Compiling comp4_ext.F... Compiling fastj.F... -Compiling schwarz_sh.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -14038,9 +14073,10 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling int2e_file.F... -Compiling ao_replicated.F... +Compiling schwarz_sh.F... Compiling anlfit.F... +Compiling int2e_file.F... +Compiling cart_trans.F... fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -14061,7 +14097,7 @@ 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr | ^ note: 'ny' declared here -Compiling cart_trans.F... +Compiling ao_replicated.F... Compiling gauleg.f... Compiling solver.F... solver.F:1030:15: @@ -14109,7 +14145,6 @@ Compiling fastj_direct.F... Compiling fastj_range.f... Compiling newfmm.F... -Compiling potential.F... newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -14126,6 +14161,7 @@ 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(4)/LOGICAL(4)). +Compiling potential.F... Compiling sint.F... sint.F:146:72: @@ -14410,6 +14446,7 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libmoints.a Making libraries in nwdft Compiling nwdft.F... +Making all in include nwdft.F:224:57: 171 | if (rtdb_get(rtdb,'dyall_mod_dir',mt_log,1,dyall_mod_dir)) then @@ -14418,7 +14455,6 @@ 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(4)/LOGICAL(4)). -Making all in include Making all in input_dft Compiling dft_inpana.F... dft_inpana.F:1087:28: @@ -14621,7 +14657,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling dft_scf.F... -Compiling print_irrep_occp.F... dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -14726,6 +14761,7 @@ 2468 | 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 print_irrep_occp.F... Compiling dft_fockbld.F... dft_fockbld.F:125:42: @@ -14833,6 +14869,7 @@ Compiling dft_quickguess.F... Compiling dft_dencvg.F... Compiling dft_densm.F... +Compiling dft_invdiag.F... dft_densm.F:103:59: 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) @@ -14849,7 +14886,6 @@ 451 | 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_invdiag.F... Compiling dft_mxovl.F... Compiling dft_mxspin_ovlp.F... Compiling dft_s2_value.F... @@ -14884,7 +14920,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling dft_cg_info.F... -Compiling dft_cg_guess.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -14909,8 +14944,8 @@ 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_cg_guess.F... Compiling dft_cg_solve.F... -Compiling dft_get_conv_info.F... dft_cg_solve.F:120:11: 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. @@ -14919,6 +14954,7 @@ 120 | & ssmear))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... dft_roks_energy.F:108:45: @@ -15002,7 +15038,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.a Making all in so_dft Compiling dft_scf_so.F... -Compiling dft_densmso.F... dft_scf_so.F:311:37: 305 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -15051,6 +15086,7 @@ 2351 | 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) +Compiling dft_densmso.F... Compiling dft_mxovlso.F... Compiling grad_force_so.F... grad_force_so.F:269:63: @@ -15079,6 +15115,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling vectors_so.F... +Compiling grad_dens_so.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -15095,7 +15132,6 @@ 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 grad_dens_so.F... Compiling grad1_so.F... Compiling diis_driver_so.F... Compiling diis_bsolve_so.F... @@ -15225,6 +15261,7 @@ Compiling dft_3cincor.F... Compiling dft_mem3c.F... Compiling dft_fitcd.F... +Compiling dft_fitvc.F... dft_fitcd.F:93:33: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) @@ -15241,7 +15278,6 @@ 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) -Compiling dft_fitvc.F... Compiling dft_genspm.F... Compiling dft_get2eri.F... Compiling dft_getspm.F... @@ -15318,6 +15354,7 @@ Compiling xc_vwn_4.F... Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... +Compiling xc_fd.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -15328,7 +15365,6 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_fd.F... Compiling xc_pbe96.F... Compiling xc_hcth.F... Compiling xc_xpbe96.F... @@ -15415,7 +15451,6 @@ 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)) @@ -15424,6 +15459,7 @@ 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(4)). +Compiling xc_vdw_util.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.a @@ -15454,7 +15490,6 @@ Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... -Compiling int_1e_fde.F... dft_frozemb_fde.F:238:20: 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then @@ -15476,6 +15511,7 @@ 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(4)/REAL(8)). +Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... Compiling dft_genutils.F... @@ -15541,6 +15577,7 @@ Compiling grid_atom_type_info.F... Compiling grid_setquad.F... Compiling grid_setrad.F... +Compiling grid_setang.F... grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -15549,7 +15586,6 @@ 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(4)). -Compiling grid_setang.F... Compiling grid_invariant.F... grid_invariant.F:235:19: @@ -15644,7 +15680,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling grid_qpts.F... Compiling grid_quadv0.F... -Compiling grid_quadv0a.F... grid_quadv0.F:463:72: 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) @@ -15674,6 +15709,7 @@ 911 | & 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) +Compiling grid_quadv0a.F... Compiling grid_quadv0b.F... grid_quadv0a.F:237:34: @@ -15683,6 +15719,7 @@ 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) +Compiling grid_quadvc.F... grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -15747,7 +15784,6 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling grid_quadvc.F... Compiling grid_file.F... Compiling grid_eaf.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.lock @@ -15845,6 +15881,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling dftg_griddo.F... Compiling dftg_cdfit.F... +Compiling dftg_quadv0b.F... dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -15860,7 +15897,6 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) -Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... dftg_grad2.F:35:45: @@ -15874,7 +15910,6 @@ Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) Compiling dint_block_j.F... Compiling j_nucder_gen.F... -Compiling dftg_beckew.F... j_nucder_gen.F:21:55: 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) @@ -15885,6 +15920,7 @@ 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_beckew.F... Compiling dftg_wderiv.F... Compiling dftg_gridssw.F... Compiling dftg_gridsswold.F... @@ -15895,6 +15931,7 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.a Making all in lr_tddft Compiling tddft_energy.F... +Compiling tddft_input.F... tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -15911,7 +15948,6 @@ 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(4)/INTEGER(4)). -Compiling tddft_input.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -16028,6 +16064,7 @@ Compiling tddft_diagon.F... Compiling tddft_residual.F... Compiling tddft_analysis.F... +Compiling tddft_dftinit.F... tddft_analysis.F:240:46: 215 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -16060,7 +16097,6 @@ 1782 | $ '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_dftinit.F... Compiling tddft_finalize.F... Compiling tddft_schmidt.F... Compiling tddft_fold.F... @@ -16081,6 +16117,7 @@ Compiling tddft_s2.F... Compiling tddft_simpleso.F... Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -16097,7 +16134,6 @@ 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(4)/LOGICAL(4)). -Compiling tddft_lanczos_tda.F... tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -16322,6 +16358,7 @@ 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_rhos_so.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -16378,7 +16415,6 @@ 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(4)). -Compiling dft_zora_rhos_so.F... Compiling gridNuclearPotential.F... dft_zora_rhos_so.F:746:15: @@ -16433,6 +16469,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling dft_zora_EPR-NMR_tools.F... Compiling zora_getv_EPR.F... +Compiling calc_zora_EPR.F... +Compiling dft_zora_Hyperfine.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -16449,9 +16487,8 @@ 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)). -Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -16468,7 +16505,6 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... Compiling zora_getv_so.F... Compiling calc_EFG.F... @@ -16482,6 +16518,7 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.a Making all in spec Compiling dft_vspec.F... +Compiling dft_vspec_so.F... dft_vspec.F:108:57: 75 | if (.not. rtdb_get(rtdb,'dft:write_vspec',mt_log,1,write_vspec)) @@ -16490,7 +16527,6 @@ 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(4)/LOGICAL(4)). -Compiling dft_vspec_so.F... Compiling dft_xps.F... Compiling dft_polfromsos.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.lock @@ -16519,7 +16555,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pack_ga2buffer.F... -Compiling matutils.F... pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -16528,6 +16563,7 @@ 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 matutils.F... Compiling dmat_io.F... dmat_io.F:52:72: @@ -16539,7 +16575,6 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling zmat_diag.F... matutils.F:458:72: 458 | $ call errquit (pname//"n1 must equal n2") @@ -16588,6 +16623,18 @@ 920 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) +Compiling zmat_diag.F... +Compiling zmat_inv.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") @@ -16608,24 +16655,13 @@ 701 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling zmat_inv.F... Compiling zmat_checksum.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) -Compiling zmat_spectral_range.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_spectral_range.F... zmat_spectral_range.F:55:72: 55 | $ call errquit (pname//"n1 must equal n2") @@ -16724,6 +16760,7 @@ Compiling rt_tddft_movecs_gs.F... Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_moocc.F... +Compiling rt_tddft_atpoint.F... rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -16754,9 +16791,38 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_atpoint.F... Compiling rt_tddft_snapshot.F... Compiling rt_tddft_geom_mask.F... +rt_tddft_snapshot.F:205:72: + + 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:276:20: + + 276 | itreference = rt_tddft_find_itreference (params) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:287:72: + + 287 | $ params%viz_treference, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:314:13: + + 314 | if (rt_tddft_at_snap (params, tt)) then + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:328:72: + + 328 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:332:72: + + 332 | $ fname_tail_cube) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -16808,40 +16874,9 @@ | 1 Warning: More actual than formal arguments in procedure call at (1) Compiling rt_tddft_estimate_rem.F... -rt_tddft_snapshot.F:205:72: - - 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:276:20: - - 276 | itreference = rt_tddft_find_itreference (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:287:72: - - 287 | $ params%viz_treference, fname_tail) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:314:13: - - 314 | if (rt_tddft_at_snap (params, tt)) then - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:328:72: - - 328 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:332:72: - - 332 | $ fname_tail_cube) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_excite.F... Compiling rt_tddft_checkpoint.F... -Compiling rt_tddft_zora_scale.F... rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -16870,25 +16905,9 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). +Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... -Compiling rt_tddft_restart.F... -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(4)). -rt_tddft_restart.F:284:31: - - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 -...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -16909,6 +16928,23 @@ 370 | $ g_zaproj, g_movecs_gs, g_zaback) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_restart.F... +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(4)). +rt_tddft_restart.F:284:31: + + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + | 2 +...... + 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... rt_tddft_calc_dip_contribs.F:207:25: @@ -16922,14 +16958,6 @@ Compiling rt_tddft_spatialcap.F... Compiling rt_tddft_spatial_potential.F... Compiling rt_tddft_complex_evals.F... -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(4)/REAL(8)). rt_tddft_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// @@ -16954,11 +16982,22 @@ 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) +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(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.a Making all in input Compiling rt_tddft_input_put_defaults.F... +Compiling rt_tddft_input_field.F... +Compiling rt_tddft_input_print.F... +Compiling rt_tddft_input_excite.F... rt_tddft_input_put_defaults.F:110:20: 63 | $ mt_log,1,.true.)) @@ -16967,7 +17006,11 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling rt_tddft_input_field.F... +rt_tddft_input_excite.F:223:72: + + 223 | call rt_tddft_excite_rtdb_put (rtdb, nexcites, excite) + | 1 +Warning: Type mismatch in argument 'excite' at (1); passed TYPE(rt_excite_t) to TYPE(rt_excite_t) rt_tddft_input_field.F:218:72: 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) @@ -16978,13 +17021,6 @@ 467 | call rt_tddft_field_rtdb_put (rtdb, nfields, this_field) | 1 Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -Compiling rt_tddft_input_print.F... -Compiling rt_tddft_input_excite.F... -rt_tddft_input_excite.F:223:72: - - 223 | call rt_tddft_excite_rtdb_put (rtdb, nexcites, excite) - | 1 -Warning: Type mismatch in argument 'excite' at (1); passed TYPE(rt_excite_t) to TYPE(rt_excite_t) Compiling rt_tddft_input_tolerances.F... Compiling rt_tddft_input_visualization.F... rt_tddft_input_visualization.F:131:59: @@ -17063,6 +17099,13 @@ 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... +rt_tddft_init_check_params.F:41:72: + + 41 | call rt_tddft_init_check_fields (params) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_init_rtdb.F:38:22: 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// @@ -17071,13 +17114,6 @@ 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling rt_tddft_init_check_params.F... -Compiling rt_tddft_init_overlap_canorg.F... -rt_tddft_init_check_params.F:41:72: - - 41 | call rt_tddft_init_check_fields (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) Compiling rt_tddft_init_common.F... rt_tddft_init_common.F:79:22: @@ -17156,7 +17192,6 @@ Compiling rt_tddft_cs_confirm.F... Compiling rt_tddft_cs_checkpoint.F... Compiling rt_tddft_cs_restart.F... -Compiling rt_tddft_cs_prop.F... rt_tddft_cs_restart.F:54:67: 50 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_it', mt_int, 1, it)) @@ -17173,6 +17208,7 @@ 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(4)). +Compiling rt_tddft_cs_prop.F... Compiling rt_tddft_cs_tdfock.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 @@ -17309,6 +17345,7 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwdft.a Making libraries in rimp2 Compiling rimp2_v_e2.F... +Compiling mk_1d_shdist.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -17317,7 +17354,6 @@ 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(4)). -Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... @@ -17727,7 +17763,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/liboptim.a Making all in tropt Compiling tropt_drv.F... -Compiling tropt_input.F... tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -17751,6 +17786,7 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling tropt_input.F... tropt_input.F:48:59: 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) @@ -17790,6 +17826,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling neb_utils.F... +Compiling bead_list.F... neb_utils.F:863:54: 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) @@ -17798,7 +17835,6 @@ 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(4)/INTEGER(4)). -Compiling bead_list.F... bead_list.F:1449:59: 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) @@ -17944,6 +17980,7 @@ Compiling ccden_interm2.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... +Compiling ccsd_sortmo.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -17960,7 +17997,6 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ccsd_sortmo.F... Compiling geaxpy.F... Compiling ccden_2pdma.F... Compiling ccden_2pdmb.F... @@ -18160,7 +18196,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling ccsd_iterdrv2.F... -Compiling ccsd_mktask.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -18177,6 +18212,7 @@ 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(4)/REAL(8)). +Compiling ccsd_mktask.F... Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... Compiling ccsd_trpmo.F... @@ -18406,6 +18442,15 @@ 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_ci.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) mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -18478,15 +18523,6 @@ 1477 | 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 mcscf_ci.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_etr.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... @@ -18593,11 +18629,6 @@ Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.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) pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -18648,6 +18679,11 @@ 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) +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_master.F... Compiling pre_merge.F... Compiling pre_misfit.F... @@ -18930,13 +18966,14 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling nucdd_cont.F... Compiling nucdd_calc.F... +Compiling xc_cpks_coeff.F... Compiling oned_calc.F... Compiling onedd_cont.F... -Compiling xc_cpks_coeff.F... -Compiling xc_exit_index.F... Compiling get_wdens.F... -Compiling xc_init_index.F... +Compiling xc_exit_index.F... Compiling onedd_calc.F... +Compiling xc_init_index.F... +Compiling hess_dipder.F... Compiling xc_nucder_gen.F... xc_nucder_gen.F:26:43: @@ -18948,14 +18985,9 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -Compiling hess_dipder.F... -Compiling dft_3dacc.F... Compiling twodd_cont.F... +Compiling dft_3dacc.F... Compiling twodd_coul_ex.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libhessian.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libhessian.a -ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libhessian.a Compiling shell_fock_build.F... shell_fock_build.F:851:26: @@ -18974,6 +19006,10 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling shell_fock_build_cam.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libhessian.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libhessian.a +ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libhessian.a Compiling hess_cphf.F... hess_cphf.F:1212:61: @@ -19340,7 +19376,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libselci.a Making libraries in dplot Compiling dplot.F... -Compiling get_grid.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -19349,6 +19384,7 @@ 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(4)/LOGICAL(4)). +Compiling get_grid.F... Compiling create_contour.F... Compiling dmat.F... Compiling errmem.F... @@ -19537,21 +19573,21 @@ Compiling mp2_make_nos.F... Compiling mp2_back_transform.F... Compiling mp2_read_tiajb.F... -Compiling mp2_pijab_uhf.F... -mp2_pijab_uhf.F:109:55: +mp2_back_transform.F:377:55: - 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 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(4)). -mp2_back_transform.F:377:55: +Compiling mp2_pijab_uhf.F... +mp2_pijab_uhf.F:109:55: - 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 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(4)). Compiling mp2_wijab_uhf.F... @@ -19647,21 +19683,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling hnd_efgmap_z4.F... Compiling hnd_elfmap.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(4)). -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) hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -19702,6 +19723,21 @@ 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) +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(4)). +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_elpmap.F... hnd_elpmap.F:147:35: @@ -19726,7 +19762,6 @@ Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... -Compiling prop_input.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -19745,6 +19780,7 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here +Compiling prop_input.F... prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -19816,6 +19852,7 @@ 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_gshift_zora.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -19840,8 +19877,8 @@ 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 hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -19866,6 +19903,7 @@ 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 giao_aotomo.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -19914,11 +19952,8 @@ 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) -Compiling int_giao_1ega.F... -Compiling giao_aotomo.F... Compiling hnd_diag.F... Compiling hnd_spinspin.F... -Compiling hnd_sdfc.F... hnd_spinspin.F:299:54: 291 | call ecce_print1('index atom one',MT_INT,i,1) @@ -19927,11 +19962,11 @@ 299 | 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(4)). +Compiling hnd_sdfc.F... Compiling hnd_psoten.F... Compiling hnd_dsoten.F... Compiling prop_atom.F... Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -19948,6 +19983,7 @@ 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 aoresponse_driver_new.F... aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -19977,7 +20013,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling aor_write_roadata.F... Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -19986,6 +20021,7 @@ 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(4)/LOGICAL(4)). +Compiling fiao_f1_movecs.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -20020,7 +20056,6 @@ Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -20029,6 +20064,7 @@ 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(4)/LOGICAL(4)). +Compiling aoresponse_giao_rhs.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -20041,7 +20077,6 @@ Compiling CalcPerturbedTDPmat1.F... Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... -Compiling ibo_localization.F... localization_driver.F:422:53: 271 | $ 1.0d0, g_smat, g_movecs(1), 0.0d0, g_sc) @@ -20058,10 +20093,10 @@ 468 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ibo_localization.F... Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -20070,6 +20105,17 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling task_raman.F... +Compiling raman_input.F... +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(4)/INTEGER(4)). +Compiling raman.F... task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -20086,25 +20132,7 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling raman_input.F... -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(4)/INTEGER(4)). -Compiling raman.F... Compiling waimfile.F... -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(4)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -20121,6 +20149,14 @@ 1160 | 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(4)). +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(4)). Compiling hnd_eldmap_grid.F... hnd_eldmap_grid.F:111:35: @@ -20157,7 +20193,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling mnsol.F... -Compiling solv_data.F... mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) @@ -20218,11 +20253,14 @@ 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 solv_data.F... Compiling cosmo_smd_output.F... Compiling cosmo_vem_output.F... Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... Compiling cosmo_input.F... +Compiling cosmo_initialize.F... +Compiling cosmo_tidy.F... cosmo_input.F:181:51: 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -20231,7 +20269,6 @@ 181 | $ 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(4)/LOGICAL(4)). -Compiling cosmo_initialize.F... cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -20264,7 +20301,6 @@ 475 | $ 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) -Compiling cosmo_tidy.F... Compiling cosmo_def_radii.F... cosmo_def_radii.F:271:52: @@ -20293,14 +20329,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling hnd_cosmo_lib.F... -hnd_cosmo_lib.F:897:55: - - 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 897 | 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(4)). Compiling hnd_coschg.F... hnd_coschg.F:619:43: @@ -20342,6 +20370,14 @@ 1280 | 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_cosmo_lib.F:897:55: + + 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 897 | 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(4)). Compiling cosmo_thomson.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libsolvation.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 cosmo_input.o cosmo_initialize.o cosmo_tidy.o cosmo_def_radii.o cosmo_charges.o grad_hnd_cos.o hnd_cosmo_lib.o hnd_coschg.o cosmo_thomson.o @@ -20351,15 +20387,6 @@ USE_OPENMP undefined USE_OPENMP undefined Compiling nwpw_input.F... -Compiling nwpw_default.F... -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(4)/LOGICAL(4)). nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -20400,6 +20427,15 @@ 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) +Compiling nwpw_default.F... +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(4)/LOGICAL(4)). Compiling nwpw_vectors_input.F... nwpw_vectors_input.F:243:51: @@ -20847,7 +20883,6 @@ Making all in D3dB Compiling D3dB-new.F... Compiling D3dBs-new.F... -Compiling generate_map_indexes.F... D3dBs-new.F:41:62: 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) @@ -20934,6 +20969,7 @@ 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)). +Compiling generate_map_indexes.F... D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -21174,6 +21210,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). Compiling D3dB-mpi.F... +Compiling D3dBs-mpi.F... D3dB-mpi.F:502:27: 502 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), @@ -21308,7 +21345,6 @@ 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(4)/COMPLEX(8)). -Compiling D3dBs-mpi.F... D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), @@ -21599,7 +21635,6 @@ Making all in C3dB Compiling C3dB-new.F... Compiling c_trans.F... -Compiling C3dB_pfft.F... C3dB-new.F:841:61: 828 | call Parallel_shared_vector_zero(.true.,2*nfft3d_map(nb),A) @@ -21648,6 +21683,7 @@ 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)). +Compiling C3dB_pfft.F... Compiling C3dB-mpi.F... C3dB-mpi.F:688:24: @@ -22181,7 +22217,6 @@ 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) -Compiling get_psp_type.F... control.F:4968:26: 4968 | > dbl_mb(kvs(1))) @@ -22318,6 +22353,7 @@ 7456 | value = btdb_put(rtdb,'nwpw:excited_ne',mt_int,2,ne) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling get_psp_type.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.a @@ -22365,7 +22401,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling mask_init.F... Compiling pack.F... -Compiling cloak.F... pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -22397,7 +22432,9 @@ 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) +Compiling cloak.F... Compiling cram.F... +Compiling balance.F... cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) @@ -22460,7 +22497,6 @@ 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)). -Compiling balance.F... balance.F:483:24: 416 | > A(indx), @@ -22514,19 +22550,14 @@ Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... -Compiling shake_chain.F... Compiling incell3.f... -Compiling shake_chain2.F... Compiling unfold.f... -Compiling shake_chain3.F... Compiling xyz.F... -Compiling shake_bonddiff.F... Compiling ion.F... -Compiling shake_analysis.F... +Compiling shake_chain.F... Compiling katm_list.F... -Compiling molecular.F... Compiling fcoord.f... -Compiling seperate_molpsp.F... +Compiling shake_chain2.F... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -22569,9 +22600,14 @@ 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 seperate_molpsp.F... +Compiling shake_chain3.F... Compiling seperate_pointcharge.F... -Compiling pspw_molecule.c... +Compiling shake_bonddiff.F... Compiling ion_scaling_atoms.F... +Compiling shake_analysis.F... +Compiling molecular.F... +Compiling pspw_molecule.c... Compiling pspw_atom.c... Compiling pspw_bond.c... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.lock @@ -22925,7 +22961,6 @@ 173 | double al, amesh, rmax, Zion; | ^~~~~ Compiling rpsp.c... -Making all in paw_atom rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -22943,6 +22978,7 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +Making all in paw_atom Compiling paw_atom_driver.c... paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] @@ -23134,7 +23170,6 @@ paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 356 | node, | ^~~~ -Compiling paw_orbitals.c... paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -23145,10 +23180,6 @@ paw_basis.c:1217:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ paw_basis.c: In function 'paw_print_basis_test_to_file': paw_basis.c:1299:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -23159,15 +23190,12 @@ paw_basis.c:1299:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling paw_orbitals.c... +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ Compiling paw_kinetic_energy.c... -Compiling paw_potential.c... -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -23175,7 +23203,6 @@ paw_orbitals.c:683:23: note: assuming directive output of 8 bytes 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~ -Compiling paw_dirac_exchange.c... paw_orbitals.c:683:9: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -23197,6 +23224,15 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling paw_potential.c... +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ +Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... Compiling paw_hartree.c... Compiling paw_core.c... @@ -23233,9 +23269,10 @@ Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... -Compiling nwpw_gaunt.F... Compiling nwpw_interp.F... +Compiling nwpw_gaunt.F... Compiling kerker_G.F... +Compiling nwpw_compcharge.F... Compiling cpmd_properties.F... cpmd_properties.F:163:36: @@ -23245,21 +23282,8 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling nwpw_gintegrals3.F... Compiling nwpw_rdf.F... -Compiling pair_dist.F... -Compiling pair_dist2.F... -Compiling pair_distab.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 auto_corr.F... -Compiling nwpw_compcharge.F... -Compiling generate_unfolded_xyz.F... -Compiling matrix.f... nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -23281,18 +23305,36 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) +Compiling pair_dist.F... +Compiling nwpw_xc.F... +Compiling pair_dist2.F... +Compiling nwpw_vosko.F... +Compiling nwpw_gga.F... +Compiling pair_distab.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 nwpw_SpecialKummer.F... +Compiling nwpw_GaussBessel.F... +Compiling nwpw_WGaussian.F... +Compiling auto_corr.F... +Compiling nwpw_gauss_weights.F... +Compiling generate_unfolded_xyz.F... +Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... -Compiling nwpw_gintegrals3.F... Compiling getfilling.F... Compiling CIF_write.F... Compiling densityofstates.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... -Compiling nwpw_xc.F... Compiling cellgeometry.F... Compiling cpsi_data.F... cpsi_data.F:529:36: @@ -23304,12 +23346,13 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling psi_data.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 +ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.a Compiling butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... -Compiling nwpw_vosko.F... Compiling nwpw_parse.F... -Compiling nwpw_gga.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... analysis_expansion_coef.F:70:49: @@ -23320,22 +23363,11 @@ 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(4)). -Compiling nwpw_SpecialKummer.F... -Compiling nwpw_GaussBessel.F... Compiling nwpw_double_factorial.F... -Compiling nwpw_WGaussian.F... Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ -Compiling nwpw_gauss_weights.F... Compiling nwpw_expression.F... +Compiling nwpw_emachine.c... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -23360,7 +23392,14 @@ 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(4)/INTEGER(4)). -Compiling nwpw_emachine.c... +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; @@ -23383,10 +23422,7 @@ Compiling BA_memory.F... Compiling btdb.F... Compiling beom.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 Compiling task_paulsmatrix.F... -ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.a Compiling nwpw_cosmo.F... Compiling nwpw_born.F... nwpw_born.F:156:60: @@ -23553,6 +23589,7 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.a Making all in 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)) @@ -23577,7 +23614,6 @@ 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) -Compiling brillioun.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.a brillouin_zone_input.o brillioun.o ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.a @@ -23944,7 +23980,6 @@ 1146 | 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) -Compiling metadynamics_aux.F... metadynamics_input.F:1154:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -24193,6 +24228,7 @@ 2096 | 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) +Compiling metadynamics_aux.F... metadynamics_aux.F:227:14: 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, @@ -24255,7 +24291,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpwlib.a Making all in TAMD Compiling tamd_input.F... -Compiling tamd.F... tamd_input.F:195:47: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -24752,6 +24787,7 @@ 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) +Compiling tamd.F... tamd.F:66:51: 50 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) @@ -24929,11 +24965,6 @@ 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' -nwpwxc_vdw3b.F:1333:6: - - 1333 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -25014,6 +25045,11 @@ 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) +nwpwxc_vdw3b.F:1333:6: + + 1333 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] Compiling nwpwxcP_xc_b97.c... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] @@ -25195,6 +25231,221 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling psi_read.F... +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) +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) +Compiling 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 rho_write.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) +Compiling rho_read.F... +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) psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -25358,133 +25609,6 @@ 6628 | 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_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) -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) psi.F:10351:21: 4251 | call daxpy_omp(2*npack1,1.0d0,dcpl_mb(etmp(1)),1,Horb,1) @@ -25581,104 +25705,6 @@ 12018 | 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)). -Compiling 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) -psi.F:10902:72: - -10902 | return - | ^ -Warning: '__result_psi_2epsi_gradients' is used uninitialized [-Wuninitialized] -psi.F:10847:42: - -10847 | logical function psi_2epsi_gradients(gn) - | ^ -note: '__result_psi_2epsi_gradients' was declared here -Compiling rho_write.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) -Compiling rho_read.F... -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_read.F... v_psi_read.F:89:22: @@ -25727,6 +25753,16 @@ 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi.F:10902:72: + +10902 | return + | ^ +Warning: '__result_psi_2epsi_gradients' is used uninitialized [-Wuninitialized] +psi.F:10847:42: + +10847 | logical function psi_2epsi_gradients(gn) + | ^ +note: '__result_psi_2epsi_gradients' was declared here Compiling psi_new.F... psi_new.F:138:42: @@ -26042,6 +26078,7 @@ Compiling v_dirac.F... Compiling v_mexc.F... Compiling v_bwexc.F... +Compiling v_bwexc_euv.F... Compiling vdw-DF.F... vdw-DF.F:609:43: @@ -26061,9 +26098,6 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) -Compiling v_bwexc_euv.F... -Compiling vdw_DF_kernel.F... -Compiling vdw_DF_get_qmesh_filename.F... Compiling nwpw_meta_gga.F... nwpw_meta_gga.F:163:39: @@ -26081,18 +26115,20 @@ 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 vdw_DF_kernel.F... Compiling pbe96.f... +Compiling vdw_DF_get_qmesh_filename.F... Compiling pbesol.f... Compiling revpbe.f... Compiling blyp.f... Compiling b3lyp.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o -ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a Compiling bnl2007_x.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o +ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a Compiling vs98.f... Compiling tpss03.f... Compiling scan.f... @@ -26121,6 +26157,14 @@ Making all in hfx Compiling pspw_hfx.F... Compiling pspw_shfx.F... +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(4)). pspw_shfx.F:946:72: 946 | > real_mb(dn(1))) @@ -26263,14 +26307,6 @@ | 1 Warning: Missing actual argument for argument '_formal_18' at (1) Compiling pspw_hfx_localized.F... -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(4)). pspw_hfx_localized.F:306:23: 296 | > psi_r,1, @@ -26316,7 +26352,6 @@ Compiling psp.F... Compiling psp_olddebug.F... Compiling psp_cmp_dE_Qlm.F... -Compiling paw.F... psp.F:4339:22: 4337 | call iread(5,psp_type,1) @@ -26658,6 +26693,28 @@ 4812 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +Compiling paw.F... +Compiling psp_stress.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) paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -26849,27 +26906,6 @@ 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -Compiling psp_stress.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) Compiling semicore.F... semicore.F:549:32: @@ -28372,22 +28408,6 @@ | 1~~~~~~ Warning: #warning backspace [-Wcpp] Compiling cpmdv5.F... -cpsdv5.F:995:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 995 | > 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:996:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 996 | > dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -28404,6 +28424,22 @@ 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)). +cpsdv5.F:995:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 995 | > 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:996:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 996 | > dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling mmsdv1.F... Compiling inner_loop_md.F... inner_loop_md.F:465:27: @@ -28558,6 +28594,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgmontecarlov1.F... +Compiling cgoptimize1.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -28598,7 +28635,6 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgoptimize1.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -28665,7 +28701,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mmmdv1.F... -Compiling cgsd_noit_energy.F... mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -28690,9 +28725,8 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgsd_noit_energy.F... Compiling cgsd_energy.F... -Compiling cgsd_excited.F... -Compiling cgsd_oep_eigenvalues.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -28717,6 +28751,8 @@ 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 cgsd_excited.F... +Compiling cgsd_oep_eigenvalues.F... Compiling cgminimize.F... Compiling cgminimize2.F... Compiling cgminimizeABC.F... @@ -28767,8 +28803,19 @@ 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(4)). -Compiling pspw_APC.F... Compiling orb_pop.F... +Compiling orb_pop_kawai.F... +Compiling orb_pop_aorb.F... +Compiling pspw_APC.F... +Compiling orb.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(4)). pspw_APC.F:1313:47: 1313 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) @@ -28795,19 +28842,8 @@ 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(4)/LOGICAL(4)). -Compiling orb_pop_kawai.F... -Compiling orb_pop_aorb.F... -Compiling orb.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(4)). -Compiling pspw_atom_Efield.F... Compiling pspw_Lubin_water_analysis.F... +Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... Compiling pspw_atom_analysis.F... Compiling util_sorteps.F... @@ -28944,6 +28980,7 @@ 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) +Compiling pspw_qmmm.F... pspw_qmmm_input.F:534:49: 168 | if (.not.rtdb_get(rtdb,rtdb_name,mt_int,1,npair)) npair = 0 @@ -29000,7 +29037,15 @@ 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) -Compiling pspw_qmmm.F... +Compiling pspw_2qmmm.F... +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(4)). pspw_qmmm.F:106:46: 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. @@ -29018,17 +29063,8 @@ 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(4)/REAL(8)). -Compiling pspw_2qmmm.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a pspw_LJ.o -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(4)). ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a Making all in pspw_Q Compiling pspw_springs.F... @@ -29059,6 +29095,15 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a Making all in 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(4)/LOGICAL(4)). pspw_charge.F:110:51: 103 | > 'nwpw:charge_type',mt_int,1,charge_type)) then @@ -29185,15 +29230,6 @@ 13 | common / pspw_charge / | 1 Warning: Padding of 4 bytes required before 'eetmp' in COMMON 'pspw_charge' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -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(4)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a pspw_charge.o pspw_efield.o ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a @@ -29217,7 +29253,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling pspw_dplot.F... Compiling pspw_dplot_iteration.F... -Compiling ELF.F... pspw_dplot.F:698:72: 698 | call pspw_add_core_dng(1.0d0,dbl_mb(rho(1))) @@ -29289,6 +29324,7 @@ 273 | > .false.,tag) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) +Compiling ELF.F... ELF.F:83:30: 72 | call D3dB_r_Zero_Ends(1,dbl_mb(dns(1))) @@ -29305,6 +29341,7 @@ 187 | 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)). +Compiling Ursenbach_smoother.F... ELF.F:446:72: 446 | tsum = tsum * dv @@ -29315,7 +29352,6 @@ 385 | real*8 summ(100),tsum,msum,x,y,z,dv,dx,dy,dz,rr,rrmin | ^ note: 'tsum' declared here -Compiling Ursenbach_smoother.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a pspw_dplot_input.o pspw_dplot.o pspw_dplot_iteration.o ELF.o Ursenbach_smoother.o ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpspw.a @@ -29701,7 +29737,6 @@ Making all in 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) @@ -29710,6 +29745,7 @@ 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)). +Compiling paw_mult_energy.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpaw.a paw_mult.o paw_mult_interaction.o paw_mult_energy.o ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpaw.a @@ -29773,7 +29809,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpaw.a Making all in paw_xc Compiling paw_xc.F... -Compiling paw_vosko.F... paw_xc.F:1315:72: 1315 | > rho_prime(1,1,ms)) @@ -29890,6 +29925,7 @@ 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)). +Compiling paw_vosko.F... Compiling paw_dirac_x.F... Compiling paw_gga.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpaw.lock @@ -30000,6 +30036,23 @@ 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_psi2.F:2471:31: 722 | > rho, 1, @@ -30056,23 +30109,6 @@ 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) -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))) @@ -30190,6 +30226,7 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libpaw.a Making all in cpsd Compiling paw_sd.F... +Compiling paw_cpmd.F... paw_sd.F:903:40: 331 | call ycopy(20,0.0d0,0,E,1) @@ -30198,7 +30235,6 @@ 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)). -Compiling paw_cpmd.F... paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -31392,39 +31428,6 @@ Making all in cpsp Compiling cpsp.F... Compiling cpsp_relativistic.F... -Compiling cpsp_projector.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.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -31577,6 +31580,39 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +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)). +Compiling cpsp_projector.F... Compiling cpsp_stress.F... cpsp_stress.F:587:22: @@ -33636,13 +33672,13 @@ 37 | Py_DEPRECATED(3.11) PyAPI_FUNC(void) Py_SetProgramName(const wchar_t *); | ^~~~~~~~~~~~~~~~~ Compiling nw_inp_from_string.c... -nwchem_wrap.c:1800:18: warning: 'error_out' defined but not used [-Wunused-function] - 1800 | static PyObject* error_out(PyObject *m) { - | ^~~~~~~~~ nw_inp_from_string.c: In function 'nw_inp_from_string': nw_inp_from_string.c:33:10: warning: unused variable 'fstring' [-Wunused-variable] 33 | char fstring[255]; | ^~~~~~~ +nwchem_wrap.c:1800:18: warning: 'error_out' defined but not used [-Wunused-function] + 1800 | static PyObject* error_out(PyObject *m) { + | ^~~~~~~~~ Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpython.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpython.a python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwpython.a @@ -33680,6 +33716,7 @@ Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... +Compiling ana_rama.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -33688,7 +33725,6 @@ 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(4)/REAL(8)). -Compiling ana_rama.F... Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... @@ -33723,6 +33759,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). Compiling ana_task.F... +Compiling ana_torsion.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -33738,7 +33775,6 @@ 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) -Compiling ana_torsion.F... Compiling ana_wtfram.F... Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... @@ -33754,6 +33790,31 @@ Compiling nwmd.F... Compiling md_start.F... Compiling md_input.F... +Compiling md_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(4)). +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) @@ -33801,31 +33862,8 @@ 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -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(4)). -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) -Compiling md_main.F... +Compiling md_finish.F... +Compiling prp_init.F... md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) @@ -33926,8 +33964,6 @@ 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) -Compiling md_finish.F... -Compiling prp_init.F... Compiling prp_main.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwmd.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libnwmd.a nwmd.o md_start.o md_input.o md_main.o md_finish.o prp_init.o prp_main.o @@ -33969,6 +34005,18 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling cf_list.F... Compiling cf_main.F... +Compiling cf_pairs.F... +Compiling cf_pbc.F... +Compiling cf_rdgeom.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(4)). +Compiling cf_shake.F... cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -34105,18 +34153,6 @@ 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) -Compiling cf_pairs.F... -Compiling cf_pbc.F... -Compiling cf_rdgeom.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(4)). -Compiling cf_shake.F... Compiling cf_grid.F... Compiling cf_rdtop.F... cf_rdtop.F:356:28: @@ -34385,7 +34421,6 @@ Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... -Compiling react2.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -34394,6 +34429,7 @@ 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(4)). +Compiling react2.F... Compiling saddle.F... Compiling setpth.F... Compiling diagf.F... @@ -34530,20 +34566,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling qmmm_link.F... Compiling qmmm_data.F... -Compiling qmmm_lbfgsb.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(4)/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) qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -34565,6 +34587,20 @@ 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(4)/REAL(8)). +Compiling qmmm_lbfgsb.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(4)/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_utils.F... Compiling task_qmmm_energy.F... task_qmmm_energy.F:1051:32: @@ -34611,38 +34647,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling qmmm_esp.F... -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(4)/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(4)/LOGICAL(4)). Compiling qmmm_cons.F... qmmm_esp.F:182:36: @@ -34660,6 +34664,7 @@ 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(4)). +Compiling qmmm_geom.F... qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) @@ -34668,8 +34673,6 @@ 230 | + mt_int,nr,int_mb(i_ires))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling qmmm_geom.F... -Compiling qmmm_bq_data.F... qmmm_geom.F:703:28: 703 | > 0, @@ -34704,6 +34707,40 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) +Compiling qmmm_bq_data.F... +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(4)/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(4)/LOGICAL(4)). +Compiling task_qmmm_optimize.F... qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -34867,24 +34904,6 @@ 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] -Compiling task_qmmm_optimize.F... -Compiling task_qmmm_dynamics.F... -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(4)/INTEGER(4)). -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(4)/REAL(8)). task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -34909,6 +34928,23 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling task_qmmm_dynamics.F... +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(4)/INTEGER(4)). +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(4)/REAL(8)). Compiling qmmm_output.F... qmmm_output.F:70:43: @@ -34952,7 +34988,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling qmmm_property.F... Compiling task_qmmm_fep.F... -Compiling task_qmmm_abc.F... task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -34985,6 +35020,7 @@ 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) +Compiling task_qmmm_abc.F... task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -35163,7 +35199,6 @@ 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... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -35254,6 +35289,7 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_kinetic.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -35671,6 +35707,7 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libqmd.a Making libraries in etrans Compiling et_calc.F... +Compiling et_calc_fmo.F... et_calc.F:632:53: 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then @@ -35679,7 +35716,6 @@ 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(4)/REAL(8)). -Compiling et_calc_fmo.F... Compiling et_fmo_util.F... Compiling et_input.F... et_input.F:51:60: @@ -35897,6 +35933,7 @@ 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) +Compiling tce_energy_fragment.F... tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35913,7 +35950,6 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling tce_energy_fragment.F... tce_energy_fragment.F:70:56: 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) @@ -35932,104 +35968,74 @@ 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(4)). -Making all in diis -Compiling tce_diis.F... Compiling tce_ao1e.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... Compiling tce_mo1e.F... -Compiling tce_jacobi_t1.F... -Compiling tce_jacobi_t2.F... Compiling tce_ao2e.F... +Making all in diis Compiling tce_filename.F... -Compiling tce_jacobi_t3.F... Compiling createfile.F... -Compiling tce_jacobi_t4.F... Compiling deletefile.F... -Compiling tce_jacobi_l1.F... Compiling reconcilefile.F... -Compiling tce_jacobi_l2.F... Compiling dratoga.F... -Compiling tce_jacobi_l3.F... Compiling gatodra.F... +Compiling tce_diis.F... Compiling gatoeaf.F... -Compiling tce_jacobi_l4.F... Compiling get_block.F... +Compiling tce_diis_init.F... Compiling put_block.F... -Compiling tce_jacobi_x1.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... Compiling add_block.F... -Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_t1.F... Compiling tce_tidy.F... -Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_t2.F... Compiling sf_test.F... +Compiling tce_jacobi_t3.F... Compiling hbar.F... -Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_t4.F... Compiling tce_mo2e.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_l1.F... Compiling tce_mo1e_offset.F... +Compiling tce_jacobi_l2.F... Compiling tce_mo2e_offset.F... -Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_l3.F... Compiling tce_e_offset.F... +Compiling tce_jacobi_l4.F... Compiling tce_guess_t1.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... Compiling tce_guess_t2.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... +Compiling tce_jacobi_x3.F... Compiling tce_zero.F... +Compiling tce_jacobi_x4.F... Compiling tce_print_x1.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 -ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a -ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a -Making all in diis2 +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... Compiling tce_print_x2.F... -Compiling tce_diis2.F... -Compiling tce_jacobi_tr1.F... -Compiling tce_jacobi_tr2.F... Compiling tce_residual_t1.F... -Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_y3.F... Compiling tce_residual_t2.F... -Compiling tce_jacobi_tr4.F... +Compiling tce_jacobi_y4.F... Compiling tce_residual_t3.F... +Compiling tce_jacobi_t3a.F... Compiling tce_residual_t4.F... -Compiling tce_jacobi_lr1.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_x3a.F... Compiling ma_pack.F... Compiling sf_print.F... +Compiling t2_2_y2.F... Compiling ma_print_compact.F... -Compiling tce_jacobi_lr4.F... Compiling ma_scale.F... Compiling copyfile.F... Compiling ddotfile.F... Compiling daxfile.F... +Compiling daxpyfile.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 +ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a -Making all in gradients -Compiling daxpyfile.F... Compiling dscalfile.F... +Making all in diis2 Compiling tce_aod1.F... -Compiling tce_gradient.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(4)). -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(4)). Compiling tce_nud1.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... @@ -36043,28 +36049,30 @@ 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 ccsd_energy.F... -Compiling ccsd_left.F... Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.F... -Compiling ccsd_gradient.F... Compiling tce_eom_tidy.F... +Compiling tce_diis2.F... Compiling tce_eom_xdiagon.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... +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_eom_ydiagon.F... -Compiling ccsd_2pdm_hhhh_mo.F... +Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_lr4.F... Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... -Compiling ccsd_2pdm_hhhp_mo.F... -Compiling ccsd_2pdm_hhpp_mo.F... Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... -Compiling ccsd_2pdm_hphh_mo.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/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 +ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a +Making all in gradients Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... @@ -36074,15 +36082,35 @@ Compiling tce_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... -Compiling ccsd_2pdm_hphp_mo.F... +Compiling tce_gradient.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(4)). +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(4)). Compiling get_hash_block.F... Compiling put_hash_block.F... +Compiling ccsd_energy.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... +Compiling ccsd_left.F... +Compiling ccsd_gradient.F... Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... -Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_1pdm_hh_mo.F... Compiling tce_cholesky.F... +Compiling ccsd_1pdm_pp_mo.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -36092,56 +36120,71 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_ao2e_cholesky.F... -Compiling ccsd_2pdm_pphh_mo.F... +Compiling ccsd_1pdm_hp_mo.F... Compiling tce_ao2e_cholesky_2d.F... +Compiling ccsd_1pdm_ph_mo.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... +Compiling ccsd_2pdm_hhhh_mo.F... Compiling get_block_ind_sf.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 tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... +Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... +Compiling ccsd_2pdm_pphp_mo.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... -Compiling ccsd_2pdm_pphp_mo.F... -Compiling tce_mo2e_zones_4a_disk_2s_new.F... -Compiling tce_restart.F... Compiling ccsd_2pdm_pppp_mo.F... +Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... -Compiling tce_restart_triples.F... Compiling zvec_x_a_c_a.F... -Compiling tce_restart_quadruples.F... +Compiling tce_restart.F... Compiling zvec_x_a_c_b.F... -Compiling tce_dens_hh_offset.F... Compiling zvec_x_a_d.F... -Compiling tce_dens_hp_offset.F... Compiling zvec_x_a_e_a.F... Compiling zvec_x_a_e_b.F... +Compiling zvec_x_a_f_a.F... +Compiling tce_restart_triples.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 tce_restart_quadruples.F... +Compiling zvec_x_b_b_b.F... +Compiling zvec_x_b_c.F... +Compiling tce_dens_hh_offset.F... +Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... +Compiling zvec_x_b_d_a.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... -Compiling zvec_x_a_f_a.F... +Compiling zvec_x_b_d_b.F... Compiling get_mo_rdm_hp.F... -Compiling zvec_x_a_f_b.F... Compiling get_mo_rdm_ph.F... +Compiling zvec_x_b_e_a.F... Compiling get_mo_rdm_pp.F... -Compiling zvec_x_b_a_a.F... +Compiling zvec_x_b_e_b.F... Compiling ao_rdm_write.F... -Compiling zvec_x_b_a_b.F... +Compiling zvec_x_b_f.F... Compiling tce_prop_start.F... -Compiling zvec_x_b_b_a.F... +Compiling zvec_x_c_a.F... Compiling tce_property.F... -Compiling zvec_x_b_b_b.F... Compiling tce_diagnose_t1.F... -Compiling zvec_x_b_c.F... +Compiling zvec_x_c_b.F... Compiling tce_fourindex_driver.F... -Compiling zvec_x_b_d_a.F... +Compiling ccsd_zvec.F... Compiling tce_fock_create.F... -Compiling zvec_x_b_d_b.F... +Compiling wdm_hh_mo_a.F... Compiling tce_multipole_create.F... Compiling tce_reference_check.F... tce_reference_check.F:43:53: @@ -36152,95 +36195,88 @@ 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(4)). +Compiling wdm_hh_mo_b_a_a.F... Compiling tce_fourindex_cleanup.F... -Compiling zvec_x_b_e_a.F... +Compiling wdm_hh_mo_b_a_b.F... Compiling tce_fock_destroy.F... -Compiling zvec_x_b_e_b.F... +Compiling wdm_hh_mo_b_b_a.F... Compiling tce_multipole_destroy.F... -Compiling zvec_x_b_f.F... +Compiling wdm_hh_mo_b_b_b.F... Compiling tce_create_t1.F... -Compiling zvec_x_c_a.F... +Compiling wdm_hh_mo_c_a.F... Compiling tce_create_t2.F... +Compiling wdm_hh_mo_c_b_a.F... Compiling tce_create_t3.F... -Compiling zvec_x_c_b.F... Compiling tce_create_t4.F... -Compiling ccsd_zvec.F... +Compiling wdm_hh_mo_c_b_b.F... Compiling tce_create_x1.F... +Compiling wdm_hh_mo_c_c_a.F... Compiling tce_create_x2.F... -Compiling wdm_hh_mo_a.F... +Compiling wdm_hh_mo_c_c_b.F... Compiling tce_create_x3.F... +Compiling wdm_hh_mo_c_d.F... Compiling tce_create_x4.F... -Compiling wdm_hh_mo_b_a_a.F... +Compiling wdm_hh_mo_c_e_a.F... Compiling tce_create_y1.F... -Compiling wdm_hh_mo_b_a_b.F... Compiling tce_create_y2.F... -Compiling wdm_hh_mo_b_b_a.F... +Compiling wdm_hh_mo_c_e_b.F... Compiling tce_create_y3.F... -Compiling wdm_hh_mo_b_b_b.F... +Compiling wdm_hh_mo_c_f_a.F... Compiling tce_create_y4.F... -Compiling wdm_hh_mo_c_a.F... +Compiling wdm_hh_mo_c_f_b.F... Compiling tce_clone_x1.F... -Compiling wdm_hh_mo_c_b_a.F... +Compiling wdm_hh_mo_d.F... Compiling tce_clone_x2.F... -Compiling wdm_hh_mo_c_b_b.F... +Compiling wdm_hp_mo_a.F... Compiling tce_clone_x3.F... -Compiling wdm_hh_mo_c_c_a.F... +Compiling wdm_hp_mo_b_a_a.F... Compiling tce_clone_x4.F... -Compiling wdm_hh_mo_c_c_b.F... +Compiling wdm_hp_mo_b_a_b.F... Compiling tce_clone_y1.F... -Compiling wdm_hh_mo_c_d.F... +Compiling wdm_hp_mo_b_b_a.F... Compiling tce_clone_y2.F... -Compiling wdm_hh_mo_c_e_a.F... +Compiling wdm_hp_mo_b_b_b.F... Compiling tce_clone_y3.F... +Compiling wdm_hp_mo_b_c.F... Compiling tce_clone_y4.F... -Compiling wdm_hh_mo_c_e_b.F... -Compiling wdm_hh_mo_c_f_a.F... +Compiling wdm_hp_mo_b_d_a.F... Compiling tce_t1_offset_new.F... -Compiling wdm_hh_mo_c_f_b.F... Compiling tce_t2_offset_new.F... -Compiling wdm_hh_mo_d.F... +Compiling wdm_hp_mo_b_d_b.F... Compiling tce_t3_offset_new.F... -Compiling wdm_hp_mo_a.F... -Compiling wdm_hp_mo_b_a_a.F... Compiling tce_t4_offset_new.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_e_a.F... Compiling tce_x1_offset_new.F... -Compiling wdm_hp_mo_b_c.F... Compiling tce_x2_offset_new.F... -Compiling wdm_hp_mo_b_d_a.F... -Compiling tce_x3_offset_new.F... -Compiling wdm_hp_mo_b_d_b.F... -Compiling tce_x4_offset_new.F... -Compiling wdm_hp_mo_b_e_a.F... Compiling wdm_hp_mo_b_e_b.F... -Compiling tce_y1_offset_new.F... +Compiling tce_x3_offset_new.F... Compiling wdm_hp_mo_b_f.F... -Compiling tce_y2_offset_new.F... Compiling wdm_hp_mo_c.F... -Compiling tce_y3_offset_new.F... +Compiling tce_x4_offset_new.F... Compiling wdm_pp_mo_a.F... -Compiling tce_y4_offset_new.F... Compiling wdm_pp_mo_b_a_a.F... +Compiling tce_y1_offset_new.F... Compiling wdm_pp_mo_b_a_b.F... +Compiling tce_y2_offset_new.F... Compiling wdm_pp_mo_b_b_a.F... -Compiling tce_ccsd_driver.F... +Compiling tce_y3_offset_new.F... Compiling wdm_pp_mo_b_b_b.F... -Compiling tce_ccsdt_driver.F... Compiling wdm_pp_mo_b_c.F... +Compiling tce_y4_offset_new.F... Compiling wdm_pp_mo_b_d_a.F... +Compiling wdm_pp_mo_b_d_b.F... +Compiling tce_ccsd_driver.F... +Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... +Compiling wdm_pp_mo_b_e_a.F... Compiling tce_ccsd_perturbative.F... -Compiling wdm_pp_mo_b_d_b.F... +Compiling wdm_pp_mo_b_e_b.F... Compiling tce_ccsd_lambda_perturbative.F... +Compiling wdm_pp_mo_b_f.F... Compiling tce_ccsd_lambda_driver.F... -Compiling wdm_pp_mo_b_e_a.F... +Compiling tce_grad_tidy.F... Compiling tce_ccsdt_lambda_driver.F... -Compiling wdm_pp_mo_b_e_b.F... Compiling tce_ccsdtq_lambda_driver.F... -Compiling wdm_pp_mo_b_f.F... -Compiling tce_grad_tidy.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsd_1prdm.F... Compiling tce_ccsdt_response_driver.F... @@ -36249,23 +36285,22 @@ Compiling tce_dens_hhhp_offset.F... Compiling tce_ccsd_symm_polar.F... Compiling tce_dens_hhpp_offset.F... -Compiling tce_dens_hphh_offset.F... Compiling tce_ccsdt_symm_polar.F... -Compiling tce_dens_hphp_offset.F... +Compiling tce_dens_hphh_offset.F... Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_dens_hppp_offset.F... Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_dens_pphh_offset.F... +Compiling tce_dens_hphp_offset.F... Compiling tce_ccsd_asym_polar.F... +Compiling tce_dens_hppp_offset.F... +Compiling tce_dens_pphh_offset.F... Compiling tce_ccsd_hyperpolar.F... -Compiling tce_dens_pphp_offset.F... Compiling tce_ao2e_new.F... +Compiling tce_dens_pphp_offset.F... Compiling tce_dens_pppp_offset.F... -Compiling tce_zvec_x1_offset.F... Compiling tce_mo2e_new.F... -Compiling tce_2pdm_offset.F... +Compiling tce_zvec_x1_offset.F... Compiling tce_tile_new.F... -Compiling put_2pdm_hhhh.F... +Compiling tce_2pdm_offset.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -36275,6 +36310,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_init_new.F... +Compiling put_2pdm_hhhh.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -36315,30 +36351,32 @@ 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_zones_4a_disk_4s_new_patch.F... Compiling put_2pdm_hhhp.F... Compiling put_2pdm_hhpp.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling put_2pdm_hphh.F... -Compiling put_2pdm_hphp.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... +Compiling put_2pdm_hphp.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.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 tce_ao2e_disk.F... Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... +Compiling tce_mo2e_disk.F... Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... -Compiling tce_ao2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... Compiling ao_tiles.F... +Compiling tce_mo2e_incore_2eorb.F... Compiling btrans1.F... -Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_incore_2eorb_split.F... Compiling ao_1prdm_write.F... -Compiling tce_mo2e_disk_2eorb.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... tce_grad_force.F:202:63: @@ -36349,30 +36387,34 @@ 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(4)). +Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling tce_grad1.F... -Compiling tce_mo2e_incore_2eorb.F... Compiling tce_grad2.F... -Compiling sym_2pdm_ao.F... -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling btrans2.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling sym_2pdm_ao.F... Compiling tce_mo2e_2emet3.F... -Compiling tce_mo2e_2emet3_n5.F... +Compiling btrans2.F... Compiling eomccsd_energy.F... Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... +Compiling tce_mo2e_2emet3_n5.F... +Compiling eomccsd_1pdm_hh_mo.F... Compiling tce_mo2e_2emet4.F... Compiling tce_mo2e_2emet4_n5.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 get_hash_block_ma.F... Compiling ccsd_energy_loc.F... +Compiling eomccsd_2pdm_hhhp_mo.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... +Compiling eomccsd_2pdm_hhpp_mo.F... Compiling ccsd_lr_alpha.F... -Compiling eomccsd_1pdm_pp_mo.F... +Compiling eomccsd_2pdm_hphh_mo.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... +Compiling eomccsd_2pdm_hphp_mo.F... Compiling tce_schmidt.F... Compiling tensor_read_write.F... tensor_read_write.F:129:39: @@ -36393,31 +36435,25 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_diis_act.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_eomccsd_1prdm.F... -Compiling eomccsd_2pdm_hhhh_mo.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling tce_t2a_offset.F... -Compiling eomccsd_2pdm_hhhp_mo.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... -Compiling eomccsd_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... 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) -Compiling eomccsd_2pdm_hphp_mo.F... Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling eomccsd_2pdm_hppp_mo.F... Compiling eomccsd_2pdm_pphh_mo.F... +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_eom_xguess.F... Compiling eomccsd_2pdm_pphp_mo.F... Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... Compiling eomccsd_2pdm_pppp_mo.F... +Compiling ma_transpose.F... Compiling eomccsd_z1.F... Compiling eomccsd_z2.F... Compiling eomccsd_2pdm_pphh_zvec_mo.F... @@ -36494,6 +36530,7 @@ Compiling ccsd_t_doubles_l.F... Compiling ccsd_t_singles_l.F... Compiling ccsd2_t.F... +Compiling ccsd2_t_left.F... ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -36514,7 +36551,6 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... ccsd2_q.F:55:72: @@ -36566,8 +36602,6 @@ Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... -Compiling m2_dot_m1t1.F... -Compiling ccsd_t_restart.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) @@ -36588,6 +36622,8 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling m2_dot_m1t1.F... +Compiling ccsd_t_restart.F... ccsd_t_restart.F:82:21: 59 | 1 ccsd_t_restart_begin)) then @@ -36643,7 +36679,6 @@ | ^ note: 'k_left' declared here Compiling cr_eomccsd_t_gr.F... -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) @@ -36664,6 +36699,7 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here +Compiling t2t12.F... Compiling nr0.F... Compiling c1excit2.F... Compiling c2excit2.F... @@ -36839,6 +36875,7 @@ Compiling c1v.F... Compiling c2vt1_s.F... Compiling emb1.F... +Compiling emb2.F... 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) @@ -36879,7 +36916,6 @@ 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -Compiling emb2.F... emb2.F:308:72: 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -37043,7 +37079,6 @@ Making all in cr_eomccsd_t_act Compiling cr_ccsd_t_E_act.F... Compiling cr_eomccsd_t_act.F... -Compiling q3rexpt2_act.F... 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) @@ -37064,6 +37099,7 @@ 86 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling q3rexpt2_act.F... Compiling cr_ccsd_t_N_act.F... Compiling creomccsd_t_n2_act_mem.F... Compiling cr_eomccsd_tasim.F... @@ -38368,10 +38404,10 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Making all in ccsd Compiling tce_mrcc_calcexcit.F... Compiling tce_mrcc_sortint.F... Compiling tce_mrcc_tile.F... +Making all in ccsd tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -38380,26 +38416,21 @@ 180 | 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(4)). -Compiling mr_ccsd_e.F... -Compiling mr_ccsd_t1.F... Compiling tce_mrcc_macpy.F... Compiling tce_mrcc_fillindexarray.F... -Compiling mr_ccsd_t2.F... Compiling tce_mrcc_uhf.F... Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... Compiling tce_mrcc_mo2e.F... +Compiling mr_ccsd_e.F... Compiling tce_mrcc_ao2e.F... -Compiling mr_ccsd_dcl.F... -Compiling T2_C2_1.F... Compiling tce_subnxtask.F... Compiling tce_mrcc_sublock.c... -Compiling T2_C2.F... Compiling eaf_mrcc.F... +Compiling mr_ccsd_t1.F... Compiling tce_t3ac_offset.F... +Compiling mr_ccsd_t2.F... Compiling tce_t4ac_offset.F... -Compiling T2_pg_C2_1.F... -Compiling T2_pg_C2.F... Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... @@ -38423,13 +38454,18 @@ Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... +Compiling mr_ccsd_dcl.F... +Compiling T2_C2_1.F... Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... +Compiling T2_C2.F... Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... +Compiling T2_pg_C2_1.F... Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... +Compiling T2_pg_C2.F... Compiling tce_mrcc_c2.F... Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... @@ -38437,10 +38473,10 @@ Compiling tce_mrcc_diis_save.F... Compiling tce_mrcc_diis_new.F... Compiling tce_mrcc_create_cas1.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a mr_ccsd_e.o mr_ccsd_t1.o mr_ccsd_t2.o mr_ccsd_dcl.o T2_C2_1.o T2_C2.o T2_pg_C2_1.o T2_pg_C2.o Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a mr_ccsd_e.o mr_ccsd_t1.o mr_ccsd_t2.o mr_ccsd_dcl.o T2_C2_1.o T2_C2.o T2_pg_C2_1.o T2_pg_C2.o ranlib /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX/libtce.a Making all in ccsd_sub Compiling ccsd_st1.F... @@ -38495,6 +38531,7 @@ Compiling mm_input.F... Compiling mm_data.F... Compiling mm_coords.F... +Compiling mm_vdw.F... mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -38521,12 +38558,9 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling mm_vdw.F... Compiling mm_bond.F... Compiling mm_bond_coords.F... Compiling mm_link.F... -Compiling mm_geom.F... -Compiling mm_vdw_coords.F... mm_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) @@ -38545,13 +38579,14 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling mm_geom.F... +Compiling mm_vdw_coords.F... Compiling mm_bq.F... mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling mm_neb.F... mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, @@ -38567,6 +38602,7 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling mm_neb.F... Compiling mm_cons.F... mm_cons.F:68:29: @@ -38797,6 +38833,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling dimqm_prep.F... +Compiling dimqm_main.F... +Compiling dimqm_polarizability.F... dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -38821,7 +38859,6 @@ 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_main.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -38856,7 +38893,6 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... Compiling dimqm_iterative.F... Compiling qmr_real.F... @@ -38870,13 +38906,6 @@ | 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(4)/REAL(8)). Compiling matvecComplex.F... matvecComplex.F:63:62: @@ -38885,12 +38914,20 @@ 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(4)/REAL(8)). +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(4)/REAL(8)). Compiling dimqm_EqmE.F... 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)) @@ -38899,7 +38936,6 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(4)). -Compiling dimqm_energy.F... Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... @@ -38970,6 +39006,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -38978,15 +39015,6 @@ 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(4)). Compiling qmr_seed_real.F... qmr_seed_real.F:188:37: @@ -38996,7 +39024,16 @@ 188 | $ mt_dbl, 1,sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +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(4)). 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)) @@ -39013,7 +39050,6 @@ 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(4)/REAL(8)). -Compiling dimqm_tidy.F... Compiling qmr_seed_complex.F... qmr_seed_complex.F:202:36: @@ -39032,6 +39068,16 @@ | 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... +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(4)/LOGICAL(4)). +Compiling CubicSpline.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -39055,22 +39101,11 @@ 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)). -Compiling dimqm_broadcast.F... -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(4)/LOGICAL(4)). -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)) @@ -39084,6 +39119,7 @@ 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_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... @@ -39259,8 +39295,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling gw_init.F... -Compiling gw_finalize.F... -Compiling gw_memory.F... gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -39277,6 +39311,8 @@ 325 | 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_finalize.F... +Compiling gw_memory.F... Compiling gw_vxc.F... Compiling gw_donewton.F... Compiling gw_cdgw.F... @@ -39298,7 +39334,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling gw_cdgw_graph.F... -Compiling gw_analytic.F... gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -39307,6 +39342,7 @@ 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(4)). +Compiling gw_analytic.F... Compiling gw_analytic_newton.F... gw_analytic_newton.F:104:28: @@ -39324,7 +39360,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling gw_analytic_graph.F... -Compiling gw_ri_init.F... gw_analytic_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) @@ -39333,6 +39368,7 @@ 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(4)). +Compiling gw_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... Compiling gw_analytic_wmn.F... @@ -39343,8 +39379,6 @@ 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... gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -39373,6 +39407,8 @@ 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(4)). +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... @@ -39536,31 +39572,31 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h 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 smd_input 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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo NWints analyz atomscf bq 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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> 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" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -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 -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "CONFIG_LIBS = " >> nwchem_config.h 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 >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F 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 smd_input 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 -for module in NWints analyz atomscf bq 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 (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo "No extra configuration libraries were added " >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** @@ -39570,11 +39606,11 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG 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" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG 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" >> nwchem_config.h @@ -39583,18 +39619,18 @@ echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -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 -cp util_module_avail_F.begin ../util/util_module_avail.F echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG +cp util_module_avail_F.begin ../util/util_module_avail.F +echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +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 smd_input 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 for module in NWints analyz atomscf bq 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 -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 smd_input 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 -cat util_module_avail_F.end >> ../util/util_module_avail.F echo "No extra configuration libraries were added " >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src' ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** @@ -39603,8 +39639,8 @@ test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX test -d /build/reproducible-path/nwchem-7.2.2/build-openmpi/bin/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.2/build-openmpi/bin/LINUX -./util/util_nwchem_version.bash Making libraries in include +./util/util_nwchem_version.bash for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons 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 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.2.2/build-openmpi/src/$dir ; \ (cd /build/reproducible-path/nwchem-7.2.2/build-openmpi/src/$dir; make include_stamp) ; \ @@ -40560,6 +40596,7 @@ Compiling geom_input.F... Compiling geom_input2.F... Compiling geom_3d.F... +Compiling geom_2d.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -40576,7 +40613,7 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling geom_2d.F... +Compiling geom_1d.F... geom.F:1105:11: 1101 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -40601,7 +40638,6 @@ 3409 | 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(4)/LOGICAL(4)). -Compiling geom_1d.F... Compiling geom_numcore.F... geom_numcore.F:106:51: @@ -41555,7 +41591,6 @@ Compiling util_test_lu.F... Compiling util_test_eig.F... Compiling util_dra_test.F... -Compiling util_eaf_test.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -41580,6 +41615,7 @@ 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(4)/REAL(8)). +Compiling util_eaf_test.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -41737,8 +41773,6 @@ | ^~~~~~~~~~~~~~~~~~~~~~ Compiling md5.c... Compiling ga_matpow.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwcutil.a md5wrap.o md5.o Compiling util_pack.F... util_pack.F:134:28: @@ -41748,13 +41782,16 @@ 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)). -ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwcutil.a +Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwcutil.a md5wrap.o md5.o Compiling dabssum.F... -Compiling util_version.F... +ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwcutil.a Compiling dabsmax.F... -Compiling util_scalapack_info.F... +grep: aru.tmp: No such file or directory +Compiling util_version.F... Compiling dfill.F... Compiling ifill.f... +Compiling util_scalapack_info.F... Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... @@ -41893,10 +41930,10 @@ | | | | long int Integer {aka int} | %d -Compiling clustrxx4.c... clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; | ^~~~ +Compiling clustrxx4.c... clustrxx4.c: In function 'clustrinv4_': clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 84 | DoublePrecision eps; @@ -41907,10 +41944,10 @@ clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 78 | Integer me, naproc, Zvec; | ^~~~~~ -Compiling pstein4.c... clustrxx5.c:128:11: warning: 'myindx' may be used uninitialized [-Wmaybe-uninitialized] 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; | ^~~~~~ +Compiling pstein4.c... pstein4.c: In function 'pstein4': pstein4.c:242:36: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] 242 | fprintf( stderr, " %s me = %ld argument %ld is a pointer to NULL. \n", @@ -42295,12 +42332,6 @@ 188 | DoublePrecision ortol, xj, sepfine; | ^~~~~ Compiling r_ritz.c... -clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] - 451 | sep = xj - xjm; - | ~~~~^~~~~~~~~~ -clustrf5.c:187:19: note: 'xjm' was declared here - 187 | DoublePrecision xjm, eps1; - | ^~~ r_ritz.c: In function 'r_ritz_': r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; @@ -42308,6 +42339,12 @@ r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~ +clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] + 451 | sep = xj - xjm; + | ~~~~^~~~~~~~~~ +clustrf5.c:187:19: note: 'xjm' was declared here + 187 | DoublePrecision xjm, eps1; + | ^~~ Compiling gdot.F... ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpeigs.a clustrfix.o mgscs.o pscale.o clustrxx5.o clustrxx4.o pstein4.o pstein5.o peigs_dlasq1.o b_ortho.o chol_bcst.o choleski9.o ci_entry.o conjug22.o de_sym.o exit.o exit2.o forLL.o forLU.o gmax.o inverse.o lu_mxm2.o mapdif.o mapdif1.o matmax.o mdif2b.o mdiff1.o mdiff2.o memreq.o memreq_f.o mgs5.o mxm25.o mxm5x.o mxm88.o mxm_ll1.o onenorm.o ortho.o pdspev_c.o pdspevx.o pdspgv_c.o pdspgvx.o pdsptri.o peigs_cmod.o pipe_fut.o pmmLSL.o pmmLUL.o pmmlsl2.o pxerbla.o qsort.o resid.o residual.o sfnorm.o shellsort.o soluf.o sonenorm.o soort.o sort.o sorteig.o tred22.o treesort3.o tresid.o util.o xerbla.o mapchk.o pdiff.o pgexit.o reducemap.o pstebz10.o pstebz11.o inv_it4.o inv_it5.o inv_it3.o peigs_tldlfact.o clustrf5.o r_ritz.o gdot.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpeigs.a @@ -42403,6 +42440,7 @@ 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(4)/REAL(8)). +Compiling cons_rtdb.F... cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) @@ -42411,7 +42449,6 @@ 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(4)/INTEGER(4)). -Compiling cons_rtdb.F... Compiling cons_data.F... cons_rtdb.F:1041:21: @@ -43117,7 +43154,6 @@ 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(4) -Compiling big_service.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -43156,6 +43192,7 @@ 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 (12 vs 760008 bytes) +Compiling big_service.F... big_service.F:805:72: 805 | s=zero @@ -43168,7 +43205,6 @@ note: 'zero' was declared here Compiling getmem.F... Compiling amshift.F... -Compiling assemblx.F... amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) @@ -43214,6 +43250,7 @@ 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +Compiling assemblx.F... assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -44545,13 +44582,12 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwints.a Making all in dk Compiling int_1edk_ga.F... -Compiling dk_input.F... int_1edk_ga.F:194:13: 194 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling dkdiv_energy.F... +Compiling dk_input.F... dk_input.F:110:61: 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) @@ -44560,14 +44596,15 @@ 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(4)/LOGICAL(4)). +Compiling dkdiv_energy.F... Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... +Compiling bas_create_uncont.F... int_1edkso_ga.F:182:13: 182 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling bas_create_uncont.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwints.a int_1edk_ga.o dk_input.o dkdiv_energy.o int_pxvp_ga.o int_1edkso_ga.o bas_create_uncont.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwints.a @@ -44578,7 +44615,6 @@ Compiling orderd.F... Compiling atcond.F... Compiling denat.F... -Compiling hamild.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -44587,6 +44623,7 @@ 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(4)). +Compiling hamild.F... Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... @@ -44689,6 +44726,8 @@ Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... +Compiling ga_cont_blk.F... +Compiling mull_pop.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -44745,8 +44784,6 @@ 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(4)/REAL(8)). -Compiling ga_cont_blk.F... -Compiling mull_pop.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -44941,6 +44978,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf.F... +Compiling rohf_nr_sol.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -44949,8 +44987,15 @@ 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(4)/REAL(8)). -Compiling rohf_nr_sol.F... Compiling rohf_wrap.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(4)/REAL(8)). Compiling rohf_canon.F... rohf_canon.F:90:17: @@ -45000,14 +45045,6 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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(4)/REAL(8)). Compiling rohf_k2cf.F... Compiling rohf_precon.F... Compiling rohf_shift.F... @@ -45243,6 +45280,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling uhf.F... Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -45331,8 +45370,6 @@ 1591 | 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) -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... Compiling print_integ_list.F... Compiling print_1eints.F... Compiling riscf_square.F... @@ -45348,7 +45385,6 @@ Compiling movecs_pr_anal.F... Compiling rohf_lagr.F... Compiling rohf_diis.F... -Compiling rhf_fock.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -45370,6 +45406,7 @@ 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 rhf_fock.F... Compiling multipole.F... Compiling ga_mat_to_vec.F... Compiling movecs_frag.F... @@ -45382,6 +45419,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling localize.F... +Compiling int_dip_ga.F... localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -45460,7 +45498,6 @@ 905 | & 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 int_dip_ga.F... Compiling fock_xc.F... fock_xc.F:117:54: @@ -45513,12 +45550,12 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling fock_j_fit.F... -Compiling rohf_jkfac.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) +Compiling rohf_jkfac.F... Compiling uhf_jkfac.F... Compiling rohf_hessv3.F... rohf_hessv3.F:862:54: @@ -45628,6 +45665,7 @@ Compiling print_integrals.F... Compiling rohf_hessv2_ext.F... Compiling rohf_hessv3_ext.F... +Compiling uhf_hessv2_ext.F... rohf_hessv3_ext.F:88:11: 88 | & g_movecs, @@ -45638,7 +45676,8 @@ 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -45649,11 +45688,9 @@ 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... -Compiling fock_2e_task.F... Making all in fast +Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... fock_2e_lab.F:1609:46: @@ -45677,10 +45714,14 @@ | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) Compiling fock_labscal.F... +Compiling fock_2e_c.F... +Compiling fock_scale.F... Compiling xlm_poles.F... +Compiling fock_densc.F... Compiling cheby.F... -Compiling fock_2e_c.F... +Compiling schwarz_atom.F... Compiling fastj.F... +Compiling comp4_ext.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -45697,6 +45738,10 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling anlfit.F... +Compiling schwarz_sh.F... +Compiling int2e_file.F... +Compiling cart_trans.F... fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -45717,15 +45762,9 @@ 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr | ^ note: 'ny' declared here -Compiling fock_scale.F... -Compiling anlfit.F... -Compiling fock_densc.F... -Compiling cart_trans.F... -Compiling schwarz_atom.F... Compiling gauleg.f... -Compiling comp4_ext.F... +Compiling ao_replicated.F... Compiling solver.F... -Compiling schwarz_sh.F... solver.F:1030:15: 1029 | do j = 0,lmax @@ -45757,7 +45796,6 @@ | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) Compiling vsint.F... -Compiling int2e_file.F... vsint.F:999:72: 999 | n4=n5 @@ -45768,12 +45806,10 @@ 999 | n4=n5 | ^ note: 'n5' was declared here -Compiling ao_replicated.F... Compiling pot_shell.F... Compiling fastj_direct.F... Compiling fastj_range.f... Compiling newfmm.F... -Compiling potential.F... newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -45790,6 +45826,7 @@ 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(4)/LOGICAL(4)). +Compiling potential.F... Compiling sint.F... sint.F:146:72: @@ -45841,6 +45878,7 @@ Making libraries in moints Compiling atwtest.F... Compiling direct_mp2.F... +Compiling mointdriver.F... direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -45849,7 +45887,6 @@ 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(4)). -Compiling mointdriver.F... mointdriver.F:96:28: 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) @@ -45946,6 +45983,7 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling moints_cutil.c... Compiling moints_aodisk.F... +Compiling moints_2x.F... moints_aodisk.F:1719:22: 1719 | if (.not.(sprs_verify(llen,klen,itmp(1), @@ -46032,7 +46070,6 @@ 1660 | if (.not.(ao_ijverify( ilen, jlen, klen, llen, | 1 Warning: Type mismatch in argument 'ijmap' at (1); passed INTEGER(4) to INTEGER(2) -Compiling moints_2x.F... Compiling moints_6x.F... Compiling moints_semi.F... moints_semi.F:1255:33: @@ -46085,6 +46122,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Making all in input_dft Compiling dft_inpana.F... +Compiling dft_rdinput.F... dft_inpana.F:1087:28: 1069 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -46101,7 +46139,7 @@ 1108 | 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(4)). -Compiling dft_rdinput.F... +Compiling dft_input.F... dft_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -46118,7 +46156,6 @@ 206 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling dft_input.F... dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -46268,7 +46305,6 @@ Making all in scf_dft Compiling dft_swapab.F... Compiling dft_main0d.F... -Compiling dft_scf.F... dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -46285,7 +46321,7 @@ 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling print_irrep_occp.F... +Compiling dft_scf.F... dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -46390,6 +46426,7 @@ 2468 | 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 print_irrep_occp.F... Compiling dft_fockbld.F... dft_fockbld.F:125:42: @@ -46440,6 +46477,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling dft_scfutil.F... +Compiling dft_symbr.F... dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -46453,7 +46491,6 @@ 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(4)/LOGICAL(4)). -Compiling dft_symbr.F... Compiling dft_pstat.F... Compiling fukui.F... Compiling dft_canorg.F... @@ -46498,6 +46535,8 @@ Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... +Compiling dft_mxovl.F... +Compiling dft_mxspin_ovlp.F... dft_densm.F:103:59: 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) @@ -46514,8 +46553,6 @@ 451 | 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_mxovl.F... -Compiling dft_mxspin_ovlp.F... Compiling dft_s2_value.F... Compiling dft_scfcvg.F... Compiling diis_bld12.F... @@ -46548,6 +46585,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling dft_cg_info.F... +Compiling dft_cg_guess.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -46572,9 +46610,7 @@ 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_cg_guess.F... Compiling dft_cg_solve.F... -Compiling dft_get_conv_info.F... dft_cg_solve.F:120:11: 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. @@ -46583,6 +46619,7 @@ 120 | & ssmear))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... dft_roks_energy.F:108:45: @@ -46717,7 +46754,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_mxovlso.F... Compiling grad_force_so.F... -Compiling dft_gradients_so.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -46726,6 +46762,7 @@ 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(4)). +Compiling dft_gradients_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -46832,6 +46869,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling movecs_anal_so.F... +Compiling getv_coul.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -46848,14 +46886,12 @@ 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_coul.F... Compiling getv_exch0.F... Compiling getv_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... Compiling getv_dftxc.F... Compiling sym_mo_adapt_so.F... -Compiling sym_char_tab_so.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -46863,6 +46899,7 @@ 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 sym_char_tab_so.F... Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... @@ -46921,7 +46958,6 @@ Compiling xc_sicutil.F... Compiling chk_dens.F... Compiling xc_util.F... -Compiling xc_chkdispauto.F... xc_util.F:368:55: 363 | xc_getxcfac=rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, @@ -46938,6 +46974,7 @@ 463 | 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(4)). +Compiling xc_chkdispauto.F... Compiling xc_vdw_init.F... Compiling 2ndDerivB97.c... 2ndDerivB97.c: In function 'dft_xckernel_cb97_': @@ -46948,7 +46985,6 @@ 499 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ Compiling xc_eval_basis.F... -Compiling a_dist.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -46957,6 +46993,7 @@ 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 a_dist.F... Compiling eumac.F... Compiling qdist.F... Compiling scat_mat.F... @@ -47118,7 +47155,6 @@ Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... -Compiling int_1e_fde.F... dft_frozemb_fde.F:238:20: 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then @@ -47140,6 +47176,7 @@ 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(4)/REAL(8)). +Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... Compiling dft_genutils.F... @@ -47458,7 +47495,6 @@ Compiling dftg_getxden.F... Compiling dftg_gridpart.F... Compiling dftg_gridv0a.F... -Compiling dftg_gridv0.F... dftg_gridv0a.F:147:56: 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) @@ -47472,6 +47508,7 @@ 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling dftg_gridv0.F... dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -47509,7 +47546,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling dftg_griddo.F... Compiling dftg_cdfit.F... -Compiling dftg_quadv0b.F... dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -47525,6 +47561,7 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) +Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... dftg_grad2.F:35:45: @@ -47559,7 +47596,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwdft.a Making all in lr_tddft Compiling tddft_energy.F... -Compiling tddft_input.F... tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -47576,6 +47612,7 @@ 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(4)/INTEGER(4)). +Compiling tddft_input.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -47853,6 +47890,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling tddft_grad_input.F... +Compiling tddft_grad_finalize.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -47861,7 +47899,6 @@ 45 | & 1,solve_thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tddft_grad_finalize.F... Compiling tddft_grad_print_info.F... Compiling tddft_grad_ints.F... Compiling tddft_grad_print_header.F... @@ -47900,6 +47937,7 @@ Compiling tddft_grad_solve_precond.F... Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... +Compiling tddft_grad_g.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -47908,10 +47946,10 @@ 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(4)/LOGICAL(4)). -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_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -47936,7 +47974,6 @@ 932 | & 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_grad_1e.F... Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... @@ -47970,7 +48007,6 @@ Making all in zora Compiling dft_zora_utils.F... Compiling dft_zora_utils_so.F... -Compiling dft_zora_rhos.F... dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -47979,6 +48015,7 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling dft_zora_rhos.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -47986,6 +48023,23 @@ 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_rhos_so.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(4)). +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) dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -48042,24 +48096,7 @@ 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(4)). -Compiling dft_zora_rhos_so.F... Compiling gridNuclearPotential.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(4)). -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 gridHartreePotential.F... Compiling gridQpqPotential.F... Compiling grid_moments.F... @@ -48070,6 +48107,7 @@ Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... Compiling calc_zora_NMRCS_SR.F... +Compiling dft_zora_EPR.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -48086,8 +48124,6 @@ 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(4)/INTEGER(4)). -Compiling dft_zora_EPR.F... -Compiling dft_zora_EPR-NMR_tools.F... dft_zora_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA @@ -48096,7 +48132,10 @@ 424 | 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(4)/INTEGER(4)). +Compiling dft_zora_EPR-NMR_tools.F... Compiling zora_getv_EPR.F... +Compiling calc_zora_EPR.F... +Compiling dft_zora_Hyperfine.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -48113,9 +48152,8 @@ 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)). -Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -48132,7 +48170,6 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... Compiling zora_getv_so.F... Compiling calc_EFG.F... @@ -48312,14 +48349,6 @@ Compiling rt_tddft_header.F... Compiling rt_tddft_output.F... Compiling rt_tddft_calc.F... -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -48385,10 +48414,17 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). Compiling rt_tddft_movecs_gs.F... Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_moocc.F... -Compiling rt_tddft_atpoint.F... rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -48419,8 +48455,39 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_atpoint.F... Compiling rt_tddft_snapshot.F... Compiling rt_tddft_geom_mask.F... +rt_tddft_snapshot.F:205:72: + + 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:276:20: + + 276 | itreference = rt_tddft_find_itreference (params) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:287:72: + + 287 | $ params%viz_treference, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:314:13: + + 314 | if (rt_tddft_at_snap (params, tt)) then + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:328:72: + + 328 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:332:72: + + 332 | $ fname_tail_cube) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -48471,36 +48538,6 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_snapshot.F:205:72: - - 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:276:20: - - 276 | itreference = rt_tddft_find_itreference (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:287:72: - - 287 | $ params%viz_treference, fname_tail) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:314:13: - - 314 | if (rt_tddft_at_snap (params, tt)) then - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:328:72: - - 328 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:332:72: - - 332 | $ fname_tail_cube) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) Compiling rt_tddft_estimate_rem.F... Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_excite.F... @@ -48792,12 +48829,12 @@ | 1 Warning: Missing actual argument for argument '_formal_8' at (1) Compiling exp_pseries.F... +Compiling prop_euler.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_euler.F... Compiling prop_magnus_exp_bch.F... Compiling prop_magnus_exp_bch_scaled.F... Compiling prop_magnus_ord2_interpol.F... @@ -49050,7 +49087,6 @@ Compiling stpr_hmass.f... Compiling stpr_inihes.F... Compiling stpr_face.F... -Compiling stpr_locate.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -49067,6 +49103,7 @@ 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(4)). +Compiling stpr_locate.f... Compiling stpr_matout.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... @@ -49099,7 +49136,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling distang.F... Compiling stpr_gh_at.F... -Compiling stpr_gen_aux.F... stpr_gh_at.F:244:72: 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) @@ -49113,6 +49149,7 @@ 371 | & rank_hess,dbl_mb(k_gradm))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... Compiling stepper_inp.F... Compiling stpr_partit.F... @@ -49124,6 +49161,7 @@ Compiling opt_drv.F... Compiling oniom.F... Compiling lbfgs.F... +Compiling lbfgs-b.F... oniom.F:186:11: 88 | $ usesymmol)) usesymmol=.false. @@ -49140,46 +49178,6 @@ 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(4)). -opt_drv.F:3480:23: - - 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) - | 2 - 3480 | 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:1968:23: - - 1968 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -...... - 3479 | 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:2850:50: - - 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) - | 2 -...... - 2850 | 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(4)/REAL(8)). -opt_drv.F:3714:11: - - 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) - | 2 -...... - 3714 | $ gx)) call errquit('driver: could not get gradient',0,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -opt_drv.F:956:26: - - 956 | 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) - | 1 -...... - 3479 | 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(4)/REAL(8)). -Compiling lbfgs-b.F... lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n @@ -49257,6 +49255,45 @@ 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +opt_drv.F:3480:23: + + 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) + | 2 + 3480 | 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:1968:23: + + 1968 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +...... + 3479 | 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:2850:50: + + 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) + | 2 +...... + 2850 | 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(4)/REAL(8)). +opt_drv.F:3714:11: + + 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) + | 2 +...... + 3714 | $ gx)) call errquit('driver: could not get gradient',0,0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +opt_drv.F:956:26: + + 956 | 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) + | 1 +...... + 3479 | 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(4)/REAL(8)). Compiling lbfgs-b_driver.F... lbfgs-b_driver.F:126:58: @@ -49391,15 +49428,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/liboptim.a Making all in tropt Compiling tropt_drv.F... -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(4)). tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -49423,6 +49451,15 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/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(4)). Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/liboptim.a tropt_drv.o tropt_input.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/liboptim.a @@ -49566,7 +49603,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling cphf_solve3.F... -Compiling cphf_solve4.F... cphf_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call @@ -49583,6 +49619,7 @@ 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(4)/LOGICAL(4)). +Compiling cphf_solve4.F... cphf_solve4.F:153:11: 151 | $ precond_tol)) precond_tol=1d-4 @@ -49608,7 +49645,6 @@ Compiling ccden_interm2.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... -Compiling ccsd_sortmo.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -49625,6 +49661,7 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling ccsd_sortmo.F... Compiling geaxpy.F... Compiling ccden_2pdma.F... Compiling ccden_2pdmb.F... @@ -49990,7 +50027,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling vib_thermo.F... Compiling vib_phonon.F... -Compiling vib_zone_input.F... vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -50012,6 +50048,7 @@ 156 | > hess,dbl_mb(hessadjust(1))) | 1 Warning: Type mismatch in argument 'w1' at (1); passed COMPLEX(8) to REAL(8) +Compiling vib_zone_input.F... vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -50070,6 +50107,15 @@ 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_ci.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) mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -50142,19 +50188,11 @@ 1477 | 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 mcscf_ci.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_etr.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... +Compiling mcscf_ohv.F... mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -50163,7 +50201,6 @@ 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) -Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... @@ -50227,6 +50264,7 @@ Compiling pre_boxsiz.F... Compiling pre_center.F... Compiling pre_charge.F... +Compiling pre_check.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -50235,7 +50273,6 @@ 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(4)/REAL(8)). -Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... @@ -50256,12 +50293,6 @@ Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.F... -Compiling pre_links.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) pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -50312,6 +50343,12 @@ 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_links.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_master.F... Compiling pre_merge.F... Compiling pre_misfit.F... @@ -50594,14 +50631,13 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling nucdd_cont.F... Compiling nucdd_calc.F... +Compiling xc_cpks_coeff.F... Compiling oned_calc.F... +Compiling xc_exit_index.F... Compiling onedd_cont.F... -Compiling xc_cpks_coeff.F... Compiling get_wdens.F... -Compiling onedd_calc.F... -Compiling hess_dipder.F... -Compiling xc_exit_index.F... Compiling xc_init_index.F... +Compiling onedd_calc.F... Compiling xc_nucder_gen.F... xc_nucder_gen.F:26:43: @@ -50613,8 +50649,9 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -Compiling twodd_cont.F... +Compiling hess_dipder.F... Compiling dft_3dacc.F... +Compiling twodd_cont.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... shell_fock_build.F:851:26: @@ -50633,14 +50670,12 @@ 1329 | 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 shell_fock_build_cam.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/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: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libhessian.a ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libhessian.a -Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... -Compiling hess_pxfy.F... -Compiling hess_sxsy.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -50649,6 +50684,8 @@ 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(4)/LOGICAL(4)). +Compiling hess_pxfy.F... +Compiling hess_sxsy.F... Compiling sx_dra.F... sx_dra.F:105:51: @@ -51267,7 +51304,6 @@ Compiling qhop_dsite.F... Compiling qhop_prob.F... Compiling qhop_init.F... -Compiling qhop_pindex.F... qhop_init.F:185:35-44: 185 | read(lfntop,1005) (zpef(ipar,i),i=1,6) @@ -51286,6 +51322,7 @@ 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(4)). +Compiling qhop_pindex.F... Compiling qhop_final.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libqhop.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libqhop.a qhop_setup.o qhop_asite.o qhop_dsite.o qhop_prob.o qhop_init.o qhop_pindex.o qhop_final.o @@ -51326,6 +51363,15 @@ 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_elpmap.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(4)). hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -51366,15 +51412,6 @@ 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 hnd_elpmap.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(4)). Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... Compiling hnd_spind.F... @@ -51399,16 +51436,6 @@ 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(4)). -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 prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -51425,6 +51452,16 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +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 prop.F... prop.F:59:48: @@ -51480,6 +51517,7 @@ 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_gshift_zora.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -51504,8 +51542,8 @@ 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 hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -51530,6 +51568,7 @@ 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 giao_aotomo.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -51578,8 +51617,6 @@ 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) -Compiling int_giao_1ega.F... -Compiling giao_aotomo.F... Compiling hnd_diag.F... Compiling hnd_spinspin.F... hnd_spinspin.F:299:54: @@ -51684,7 +51721,6 @@ Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -51693,6 +51729,7 @@ 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(4)/LOGICAL(4)). +Compiling aoresponse_giao_rhs.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -51734,6 +51771,15 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling task_raman.F... +Compiling raman_input.F... +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(4)/INTEGER(4)). task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -51750,15 +51796,6 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling raman_input.F... -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(4)/INTEGER(4)). Compiling raman.F... Compiling waimfile.F... waimfile.F:618:61: @@ -52016,6 +52053,15 @@ USE_OPENMP undefined Compiling nwpw_input.F... Compiling nwpw_default.F... +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(4)/LOGICAL(4)). +Compiling nwpw_vectors_input.F... nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -52056,15 +52102,6 @@ 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) -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(4)/LOGICAL(4)). -Compiling nwpw_vectors_input.F... nwpw_vectors_input.F:243:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -52272,7 +52309,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling D1dB-mpi.F... -Compiling D1dBs-mpi.F... D1dB-mpi.F:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -52313,6 +52349,7 @@ 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) +Compiling D1dBs-mpi.F... Dne.F:3216:22: 1027 | > Ain(shift), 2*npack1, @@ -52512,92 +52549,6 @@ Compiling D3dB-new.F... Compiling D3dBs-new.F... Compiling generate_map_indexes.F... -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:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -52684,6 +52635,92 @@ 2508 | 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-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)). Compiling hilbert.c... hilbert.c: In function 'hilbert2d': hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] @@ -52700,6 +52737,7 @@ Compiling olist.c... Compiling trans.F... Compiling D3dB_pfft.F... +Compiling D3dBs_pfft.F... D3dB_pfft.F:4018:35: 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) @@ -52772,7 +52810,6 @@ 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)). -Compiling D3dBs_pfft.F... D3dBs_pfft.F:972:24: 972 | call srfftf(nx,A(1,i),tmpx) @@ -53263,7 +53300,6 @@ Making all in C3dB Compiling C3dB-new.F... Compiling c_trans.F... -Compiling C3dB_pfft.F... C3dB-new.F:841:61: 828 | call Parallel_shared_vector_zero(.true.,2*nfft3d_map(nb),A) @@ -53312,6 +53348,7 @@ 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)). +Compiling C3dB_pfft.F... Compiling C3dB-mpi.F... C3dB-mpi.F:688:24: @@ -54062,6 +54099,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling cram.F... +Compiling balance.F... cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) @@ -54124,7 +54162,6 @@ 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)). -Compiling balance.F... balance.F:483:24: 416 | > A(indx), @@ -54179,18 +54216,14 @@ Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... -Compiling shake_chain.F... -Compiling shake_chain2.F... Compiling unfold.f... -Compiling shake_chain3.F... Compiling xyz.F... -Compiling shake_bonddiff.F... +Compiling shake_chain.F... Compiling ion.F... -Compiling shake_analysis.F... +Compiling shake_chain2.F... Compiling katm_list.F... -Compiling molecular.F... +Compiling shake_chain3.F... Compiling fcoord.f... -Compiling seperate_molpsp.F... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -54233,9 +54266,13 @@ 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 shake_bonddiff.F... +Compiling seperate_molpsp.F... +Compiling shake_analysis.F... Compiling seperate_pointcharge.F... -Compiling pspw_molecule.c... +Compiling molecular.F... Compiling ion_scaling_atoms.F... +Compiling pspw_molecule.c... Compiling pspw_atom.c... Compiling pspw_bond.c... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpwlib.lock @@ -54589,7 +54626,6 @@ 173 | double al, amesh, rmax, Zion; | ^~~~~ Compiling rpsp.c... -Making all in paw_atom rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -54607,6 +54643,7 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +Making all in paw_atom Compiling paw_atom_driver.c... paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] @@ -54825,13 +54862,6 @@ | ^~~~~ Compiling paw_kinetic_energy.c... Compiling paw_potential.c... -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -54860,6 +54890,13 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... Compiling paw_hartree.c... @@ -54896,12 +54933,21 @@ Compiling nwpw_scratch.F... Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... -Compiling nwpw_gaunt.F... Compiling nwpw_spline.F... -Compiling nwpw_compcharge.F... Compiling nwpw_interp.F... -Compiling nwpw_gintegrals3.F... +Compiling nwpw_gaunt.F... Compiling kerker_G.F... +Compiling nwpw_compcharge.F... +Compiling cpmd_properties.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(4)). +Compiling nwpw_gintegrals3.F... nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -54923,19 +54969,12 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) -Compiling cpmd_properties.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(4)). Compiling nwpw_rdf.F... +Compiling nwpw_xc.F... Compiling pair_dist.F... +Compiling nwpw_vosko.F... Compiling pair_dist2.F... -Compiling nwpw_xc.F... +Compiling nwpw_gga.F... Compiling pair_distab.F... pair_distab.F:61:43: @@ -54944,17 +54983,15 @@ 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 auto_corr.F... -Compiling nwpw_vosko.F... -Compiling nwpw_gga.F... Compiling nwpw_SpecialKummer.F... -Compiling generate_unfolded_xyz.F... Compiling nwpw_GaussBessel.F... +Compiling auto_corr.F... Compiling nwpw_WGaussian.F... +Compiling generate_unfolded_xyz.F... Compiling matrix.f... +Compiling nwpw_gauss_weights.F... Compiling simp.F... Compiling is_sORd.F... -Compiling nwpw_gauss_weights.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... Compiling getfilling.F... @@ -54963,12 +55000,8 @@ Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/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 Compiling cellgeometry.F... -ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpwlib.a Compiling cpsi_data.F... -Compiling psi_data.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -54977,11 +55010,15 @@ 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 psi_data.F... Compiling butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... Compiling nwpw_parse.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpwlib.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/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 Compiling nwpw_matrix_invert.F... +ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpwlib.a Compiling analysis_expansion_coef.F... analysis_expansion_coef.F:70:49: @@ -55919,7 +55956,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpwlib.a Making all in TAMD Compiling tamd_input.F... -Compiling tamd.F... tamd_input.F:195:47: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -56344,6 +56380,7 @@ 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) +Compiling tamd.F... tamd_input.F:1875:57: 179 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -56588,6 +56625,11 @@ Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... +nwpwxc_vdw3b.F:1333:6: + + 1333 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -56649,11 +56691,6 @@ 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_vdw3b.F:1333:6: - - 1333 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3c.F:2382:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -56709,8 +56746,8 @@ Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... -./build_dftd3a.sh Compiling nwpwxc_c_scan.F... +./build_dftd3a.sh using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... @@ -56987,69 +57024,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling 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) psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -57285,6 +57259,61 @@ 11993 | 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_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.F:11997:36: 3162 | call coulomb_screened_v(rhoge,vcc) @@ -57293,6 +57322,14 @@ 11997 | 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_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) psi.F:12018:34: 3094 | call D3dB_rr_dot(1,rhogg,vcgg,ehartr) @@ -57309,6 +57346,14 @@ 12018 | 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)). +Compiling rho_write.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.F:10902:72: 10902 | return @@ -57319,14 +57364,6 @@ 10847 | logical function psi_2epsi_gradients(gn) | ^ note: '__result_psi_2epsi_gradients' was declared here -Compiling rho_write.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) Compiling rho_read.F... rho_read.F:82:25: @@ -57706,6 +57743,7 @@ Compiling v_dirac.F... Compiling v_mexc.F... Compiling v_bwexc.F... +Compiling v_bwexc_euv.F... Compiling vdw-DF.F... vdw-DF.F:609:43: @@ -57725,9 +57763,6 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) -Compiling vdw_DF_kernel.F... -Compiling v_bwexc_euv.F... -Compiling vdw_DF_get_qmesh_filename.F... Compiling nwpw_meta_gga.F... nwpw_meta_gga.F:163:39: @@ -57745,18 +57780,20 @@ 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 vdw_DF_kernel.F... Compiling pbe96.f... +Compiling vdw_DF_get_qmesh_filename.F... Compiling pbesol.f... Compiling revpbe.f... Compiling blyp.f... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o -ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a Compiling b3lyp.F... Compiling bnl2007_x.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o +ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a Compiling vs98.f... Compiling tpss03.f... Compiling scan.f... @@ -57785,7 +57822,6 @@ Making all in hfx Compiling pspw_hfx.F... Compiling pspw_shfx.F... -Compiling pspw_hfx_localized.F... pspw_shfx.F:946:72: 946 | > real_mb(dn(1))) @@ -57927,6 +57963,15 @@ 1420 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) +Compiling pspw_hfx_localized.F... +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(4)). pspw_hfx_localized.F:306:23: 296 | > psi_r,1, @@ -57959,14 +58004,6 @@ 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(4)). Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a pspw_hfx.o pspw_shfx.o pspw_hfx_localized.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a @@ -58322,6 +58359,27 @@ 4812 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +Compiling psp_stress.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) paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -58513,27 +58571,6 @@ 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -Compiling psp_stress.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) Compiling semicore.F... semicore.F:549:32: @@ -60035,6 +60072,22 @@ 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] +cpsdv5.F:995:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 995 | > 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:996:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 996 | > dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling cpmdv5.F... cpmdv5.F:354:50: @@ -60052,22 +60105,6 @@ 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)). -cpsdv5.F:995:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 995 | > 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:996:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 996 | > dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling mmsdv1.F... Compiling inner_loop_md.F... inner_loop_md.F:465:27: @@ -60254,7 +60291,6 @@ 1069 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cgoptimize1.F... cgmontecarlov1.F:1072:25: 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -60263,6 +60299,7 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgoptimize1.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -60433,7 +60470,18 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling orb_pop.F... Compiling orb_pop_kawai.F... +Compiling orb_pop_aorb.F... +Compiling orb.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(4)). Compiling pspw_APC.F... +Compiling pspw_Lubin_water_analysis.F... pspw_APC.F:1313:47: 1313 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) @@ -60461,21 +60509,10 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling pspw_atom_Efield.F... +Compiling pspw_atom_analysis.F... Compiling util_diag_jacobi.F... Compiling util_sorteps.F... Compiling pspw_atom_Efield_grad.F... -Compiling orb_pop_aorb.F... -Compiling orb.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(4)). -Compiling pspw_Lubin_water_analysis.F... -Compiling pspw_atom_analysis.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a pspw_APC.o pspw_atom_Efield.o util_diag_jacobi.o util_sorteps.o pspw_atom_Efield_grad.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a @@ -60665,6 +60702,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling pspw_qmmm.F... +Compiling pspw_2qmmm.F... pspw_qmmm.F:106:46: 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. @@ -60673,6 +60711,14 @@ 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(4)). +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(4)). Compiling pspw_LJ.F... pspw_LJ.F:99:59: @@ -60682,21 +60728,12 @@ 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(4)/REAL(8)). +Compiling pspw_springs.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a pspw_LJ.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a Making all in pspw_Q Compiling pspw_Q.F... -Compiling pspw_2qmmm.F... -Compiling pspw_springs.F... -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(4)). Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a pspw_Q.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a @@ -60969,6 +61006,7 @@ 187 | 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)). +Compiling Ursenbach_smoother.F... ELF.F:446:72: 446 | tsum = tsum * dv @@ -60979,7 +61017,6 @@ 385 | real*8 summ(100),tsum,msum,x,y,z,dv,dx,dy,dz,rr,rrmin | ^ note: 'tsum' declared here -Compiling Ursenbach_smoother.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a pspw_dplot_input.o pspw_dplot.o pspw_dplot_iteration.o ELF.o Ursenbach_smoother.o ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpspw.a @@ -61364,7 +61401,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpaw.a Making all in paw_mult Compiling paw_mult.F... -Compiling paw_mult_interaction.F... paw_mult.F:1118:40: 1118 | call ycopy((lmax+1)*nkatm,0.0d0,0,coeff,1) @@ -61373,6 +61409,7 @@ 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)). +Compiling paw_mult_interaction.F... Compiling paw_mult_energy.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpaw.a paw_mult.o paw_mult_interaction.o paw_mult_energy.o @@ -61437,7 +61474,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpaw.a Making all in paw_xc Compiling paw_xc.F... -Compiling paw_vosko.F... paw_xc.F:1315:72: 1315 | > rho_prime(1,1,ms)) @@ -61554,6 +61590,7 @@ 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)). +Compiling paw_vosko.F... Compiling paw_dirac_x.F... Compiling paw_gga.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpaw.lock @@ -61628,6 +61665,7 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpaw.a Making all in 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) @@ -61660,10 +61698,7 @@ 398 | > tmp,n_max) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling paw_psi2.F... Compiling paw_psi_new.F... -Compiling paw_psi_H.F... -Compiling paw_electron.F... paw_psi2.F:2471:31: 722 | > rho, 1, @@ -61720,6 +61755,8 @@ 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) +Compiling paw_psi_H.F... +Compiling paw_electron.F... Compiling paw_geodesic.F... paw_electron.F:1266:30: @@ -61854,6 +61891,7 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libpaw.a Making all in cpsd Compiling paw_sd.F... +Compiling paw_cpmd.F... paw_sd.F:903:40: 331 | call ycopy(20,0.0d0,0,E,1) @@ -61862,7 +61900,7 @@ 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)). -Compiling paw_cpmd.F... +Compiling paw_inner_loop.F... paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -61879,7 +61917,6 @@ 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling paw_inner_loop.F... paw_inner_loop.F:327:32: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) @@ -63480,7 +63517,6 @@ Making all in psi Compiling cpsi.F... Compiling c_geodesic.F... -Compiling c_geodesic2.F... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -63513,6 +63549,7 @@ 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling c_geodesic2.F... c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB @@ -63524,17 +63561,6 @@ | ^ note: 'denergy' was declared here Compiling cpsi_lmbda.F... -Compiling cpsi_lmbda2.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) cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -63564,6 +63590,17 @@ 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(4)). +Compiling cpsi_lmbda2.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_KS.F... Compiling BGrsm.F... BGrsm.F:113:34: @@ -65290,7 +65327,6 @@ Compiling python_input.F... Compiling task_python.c... Compiling nwchem_wrap.c... -Compiling nw_inp_from_string.c... task_python.c: In function 'task_python_': task_python.c:43:4: warning: 'Py_SetProgramName' is deprecated [-Wdeprecated-declarations] 43 | Py_SetProgramName(nwprogram); @@ -65300,13 +65336,14 @@ /usr/include/python3.11/pylifecycle.h:37:38: note: declared here 37 | Py_DEPRECATED(3.11) PyAPI_FUNC(void) Py_SetProgramName(const wchar_t *); | ^~~~~~~~~~~~~~~~~ +Compiling nw_inp_from_string.c... +nwchem_wrap.c:1800:18: warning: 'error_out' defined but not used [-Wunused-function] + 1800 | static PyObject* error_out(PyObject *m) { + | ^~~~~~~~~ nw_inp_from_string.c: In function 'nw_inp_from_string': nw_inp_from_string.c:33:10: warning: unused variable 'fstring' [-Wunused-variable] 33 | char fstring[255]; | ^~~~~~~ -nwchem_wrap.c:1800:18: warning: 'error_out' defined but not used [-Wunused-function] - 1800 | static PyObject* error_out(PyObject *m) { - | ^~~~~~~~~ Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpython.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpython.a python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwpython.a @@ -65356,7 +65393,6 @@ Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... -Compiling ana_rdref.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -65364,8 +65400,8 @@ 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(4)/LOGICAL(4)). +Compiling ana_rdref.F... Compiling ana_rdtop.F... -Compiling ana_report.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -65374,6 +65410,7 @@ 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(4)). +Compiling ana_report.F... Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... Compiling ana_select.F... @@ -65388,6 +65425,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). Compiling ana_task.F... Compiling ana_torsion.F... +Compiling ana_wtfram.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -65403,7 +65441,6 @@ 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) -Compiling ana_wtfram.F... Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... @@ -65418,31 +65455,6 @@ Compiling nwmd.F... Compiling md_start.F... Compiling md_input.F... -Compiling md_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(4)). -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) @@ -65490,6 +65502,32 @@ 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +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(4)). +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) +Compiling md_main.F... +Compiling md_finish.F... md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) @@ -65590,7 +65628,6 @@ 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) -Compiling md_finish.F... Compiling prp_init.F... Compiling prp_main.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libnwmd.lock @@ -65633,6 +65670,19 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling cf_list.F... Compiling cf_main.F... +Compiling cf_pairs.F... +Compiling cf_pbc.F... +Compiling cf_rdgeom.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(4)). +Compiling cf_shake.F... +Compiling cf_grid.F... cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -65769,19 +65819,6 @@ 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) -Compiling cf_pairs.F... -Compiling cf_pbc.F... -Compiling cf_rdgeom.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(4)). -Compiling cf_shake.F... -Compiling cf_grid.F... Compiling cf_rdtop.F... cf_rdtop.F:356:28: @@ -65842,14 +65879,6 @@ Making libraries in 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(4)). sp_init.F:4060:54: 4047 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) @@ -65873,54 +65902,6 @@ 4109 | 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(4)). -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(4)/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(4)/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(4)/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(4)/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(4)). -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(4)). sp_init.F:1199:28: 1199 | call ga_brdcst(msp_28,ndums,ma_sizeof(mt_int,1,mt_byte),0) @@ -65929,14 +65910,6 @@ 4081 | 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_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(4)). sp_init.F:3032:28: 3032 | call ga_brdcst(msp_10,npp,nbytes,0) @@ -65961,14 +65934,6 @@ 2943 | 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_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:1871:38: 1871 | if(np.gt.1) call ga_igop(msp_20,mbbl,1,'max') @@ -66009,6 +65974,78 @@ 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(4)/REAL(8)). +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(4)). +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(4)/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(4)/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(4)/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(4)/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(4)). +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(4)). +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(4)). +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) Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libspace.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libspace.a sp_init.o sp_main.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libspace.a @@ -66195,6 +66232,19 @@ Compiling qmmm_link.F... Compiling qmmm_data.F... Compiling qmmm_lbfgsb.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(4)/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) qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -66216,19 +66266,6 @@ 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(4)/REAL(8)). -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(4)/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_utils.F... Compiling task_qmmm_energy.F... task_qmmm_energy.F:1051:32: @@ -66301,7 +66338,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling qmmm_geom.F... -Compiling qmmm_bq_data.F... mm_interface.F:2716:35: 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') @@ -66334,6 +66370,42 @@ 3967 | > ns, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling qmmm_bq_data.F... +qmmm_geom.F:703:28: + + 703 | > 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 +...... + 695 | > mt_log,1,update)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +qmmm_geom.F:268:39: + + 268 | call ga_brdcst(msg_qmmm_misc, ofile, + | 1 +...... + 483 | > byte_mb(i_t), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/CHARACTER(*)). +qmmm_geom.F:1052:27: + + 243 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) + | 2 +...... + 1052 | + 3*n,dbl_mb(i_gt))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +qmmm_geom.F:1085:72: + + 1085 | + call errquit('qmmm: Failed to print geometry',0) + | 1 +Warning: Missing actual argument for argument '_formal_4' at (1) +Compiling task_qmmm_optimize.F... qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -66497,58 +66569,6 @@ 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_geom.F:703:28: - - 703 | > 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 -...... - 695 | > mt_log,1,update)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -qmmm_geom.F:268:39: - - 268 | call ga_brdcst(msg_qmmm_misc, ofile, - | 1 -...... - 483 | > byte_mb(i_t), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/CHARACTER(*)). -qmmm_geom.F:1052:27: - - 243 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) - | 2 -...... - 1052 | + 3*n,dbl_mb(i_gt))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -qmmm_geom.F:1085:72: - - 1085 | + call errquit('qmmm: Failed to print geometry',0) - | 1 -Warning: Missing actual argument for argument '_formal_4' at (1) -Compiling task_qmmm_optimize.F... -Compiling task_qmmm_dynamics.F... -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(4)/INTEGER(4)). -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(4)/REAL(8)). task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -66573,6 +66593,23 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling task_qmmm_dynamics.F... +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(4)/INTEGER(4)). +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(4)/REAL(8)). Compiling qmmm_output.F... qmmm_output.F:70:43: @@ -66616,6 +66653,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling qmmm_property.F... Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -66648,7 +66686,6 @@ 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) -Compiling task_qmmm_abc.F... task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -66697,12 +66734,12 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_driver.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_driver.F... qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -67335,7 +67372,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libqmd.a Making libraries in etrans Compiling et_calc.F... -Compiling et_calc_fmo.F... et_calc.F:632:53: 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then @@ -67344,6 +67380,7 @@ 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(4)/REAL(8)). +Compiling et_calc_fmo.F... Compiling et_fmo_util.F... Compiling et_input.F... et_input.F:51:60: @@ -67375,7 +67412,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libetrans.a Making libraries in tce Compiling tce_input.F... -Compiling tce_init.F... tce_input.F:149:54: 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -67384,6 +67420,7 @@ 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(4)/LOGICAL(4)). +Compiling tce_init.F... Compiling tce_energy.F... tce_init.F:142:51: @@ -67561,6 +67598,15 @@ 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) +Compiling tce_energy_fragment.F... +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(4)). tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -67577,15 +67623,6 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling tce_energy_fragment.F... -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(4)). Making all in include Compiling tce_tile.F... tce_tile.F:207:50: @@ -67596,111 +67633,79 @@ 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(4)). -Making all in diis -Compiling tce_diis.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t1.F... Compiling tce_ao1e.F... -Compiling tce_jacobi_t2.F... Compiling tce_mo1e.F... +Making all in diis Compiling tce_ao2e.F... -Compiling tce_jacobi_t3.F... Compiling tce_filename.F... -Compiling tce_jacobi_t4.F... Compiling createfile.F... -Compiling tce_jacobi_l1.F... Compiling deletefile.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... Compiling reconcilefile.F... Compiling dratoga.F... -Compiling tce_jacobi_l4.F... +Compiling tce_diis.F... Compiling gatodra.F... Compiling gatoeaf.F... +Compiling tce_diis_init.F... Compiling get_block.F... -Compiling tce_jacobi_x1.F... +Compiling tce_diis_switch.F... Compiling put_block.F... -Compiling tce_jacobi_x2.F... +Compiling tce_diis_tidy.F... Compiling add_block.F... -Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_t1.F... Compiling tce_tidy.F... -Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_t2.F... Compiling sf_test.F... +Compiling tce_jacobi_t3.F... Compiling hbar.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_t4.F... Compiling tce_mo2e.F... -Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l2.F... Compiling tce_mo1e_offset.F... -Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_l3.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... +Compiling tce_jacobi_l4.F... Compiling tce_guess_t1.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... +Compiling tce_jacobi_x1.F... Compiling tce_guess_t2.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... Compiling tce_zero.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/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 -ar: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.a -ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.a +Compiling tce_jacobi_x4.F... Compiling tce_print_x1.F... -Making all in diis2 -Compiling tce_diis2.F... +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... Compiling tce_print_x2.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_y3.F... Compiling tce_residual_t1.F... -Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_y4.F... Compiling tce_residual_t2.F... -Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_t3a.F... Compiling tce_residual_t3.F... -Compiling tce_jacobi_lr4.F... +Compiling tce_jacobi_x3a.F... Compiling tce_residual_t4.F... +Compiling t2_2_y2.F... Compiling ma_pack.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/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 -ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.a -Making all in gradients Compiling sf_print.F... Compiling ma_print_compact.F... Compiling ma_scale.F... Compiling copyfile.F... Compiling ddotfile.F... -Compiling tce_gradient.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/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 +ar: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.a +ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.a +Making all in diis2 Compiling daxfile.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(4)). -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(4)). Compiling daxpyfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... Compiling tce_nud1.F... Compiling tce_mod1.F... -Compiling ccsd_energy.F... -Compiling ccsd_left.F... -Compiling ccsd_gradient.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... +Compiling tce_diis2.F... Compiling tce_mod1_new.F... tce_mod1_new.F:173:24: @@ -67710,43 +67715,66 @@ 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 ccsd_1pdm_hh_mo.F... +Compiling tce_jacobi_tr1.F... Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.F... +Compiling tce_jacobi_tr2.F... Compiling tce_eom_tidy.F... -Compiling ccsd_1pdm_pp_mo.F... +Compiling tce_jacobi_tr3.F... Compiling tce_eom_xdiagon.F... -Compiling ccsd_1pdm_hp_mo.F... -Compiling ccsd_1pdm_ph_mo.F... -Compiling ccsd_2pdm_hhhh_mo.F... +Compiling tce_jacobi_tr4.F... +Compiling tce_jacobi_lr1.F... +Compiling tce_jacobi_lr2.F... Compiling tce_eom_ydiagon.F... -Compiling ccsd_2pdm_hhhp_mo.F... +Compiling tce_jacobi_lr3.F... Compiling tce_t1_offset.F... -Compiling ccsd_2pdm_hhpp_mo.F... +Compiling tce_jacobi_lr4.F... Compiling tce_t2_offset.F... -Compiling ccsd_2pdm_hphh_mo.F... Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... Compiling tce_x1_offset.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/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 +ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.a Compiling tce_x2_offset.F... +Making all in gradients 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 ccsd_2pdm_hphp_mo.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... Compiling tce_restricted.F... +Compiling tce_gradient.F... Compiling tce_hash.F... -Compiling ccsd_2pdm_hppp_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(4)). +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(4)). Compiling get_hash_block.F... -Compiling ccsd_2pdm_pphh_mo.F... Compiling put_hash_block.F... +Compiling ccsd_energy.F... Compiling add_hash_block.F... +Compiling ccsd_left.F... Compiling tce_residual_t3a.F... +Compiling ccsd_gradient.F... Compiling tce_t3a_offset.F... +Compiling ccsd_1pdm_hh_mo.F... Compiling tce_x3a_offset.F... +Compiling ccsd_1pdm_pp_mo.F... Compiling tce_cholesky.F... tce_cholesky.F:58:53: @@ -67757,71 +67785,50 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_ao2e_cholesky.F... +Compiling ccsd_1pdm_hp_mo.F... Compiling tce_ao2e_cholesky_2d.F... +Compiling ccsd_1pdm_ph_mo.F... Compiling tce_ao2e_cholesky_4d.F... +Compiling ccsd_2pdm_hhhh_mo.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... +Compiling ccsd_2pdm_hhhp_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... Compiling get_block_ind_sf.F... +Compiling ccsd_2pdm_hphh_mo.F... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling atpart_nalength.F... +Compiling ccsd_2pdm_hppp_mo.F... Compiling tce_mo2e_zones_4a_disk_ga.F... -Compiling ccsd_2pdm_pphp_mo.F... +Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... -Compiling ccsd_2pdm_pppp_mo.F... Compiling tce_restart.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 tce_restart_triples.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 tce_restart_quadruples.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 ccsd_2pdm_pphp_mo.F... Compiling tce_dens_hh_offset.F... Compiling tce_dens_hp_offset.F... -Compiling zvec_x_c_a.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... -Compiling zvec_x_c_b.F... Compiling get_mo_rdm_hh.F... -Compiling ccsd_zvec.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... -Compiling wdm_hh_mo_a.F... Compiling get_mo_rdm_pp.F... +Compiling ccsd_2pdm_pppp_mo.F... Compiling ao_rdm_write.F... -Compiling wdm_hh_mo_b_a_a.F... Compiling tce_prop_start.F... -Compiling wdm_hh_mo_b_a_b.F... Compiling tce_property.F... -Compiling wdm_hh_mo_b_b_a.F... Compiling tce_diagnose_t1.F... -Compiling wdm_hh_mo_b_b_b.F... +Compiling zvec_x_a_a.F... Compiling tce_fourindex_driver.F... -Compiling wdm_hh_mo_c_a.F... -Compiling wdm_hh_mo_c_b_a.F... Compiling tce_fock_create.F... Compiling tce_multipole_create.F... -Compiling wdm_hh_mo_c_b_b.F... -Compiling wdm_hh_mo_c_c_a.F... +Compiling zvec_x_a_b_a.F... Compiling tce_reference_check.F... tce_reference_check.F:43:53: @@ -67831,107 +67838,104 @@ 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(4)). -Compiling wdm_hh_mo_c_c_b.F... Compiling tce_fourindex_cleanup.F... -Compiling wdm_hh_mo_c_d.F... +Compiling zvec_x_a_b_b.F... Compiling tce_fock_destroy.F... -Compiling wdm_hh_mo_c_e_a.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... -Compiling wdm_hh_mo_c_e_b.F... +Compiling zvec_x_a_c_a.F... Compiling tce_create_t2.F... -Compiling wdm_hh_mo_c_f_a.F... +Compiling zvec_x_a_c_b.F... Compiling tce_create_t3.F... -Compiling wdm_hh_mo_c_f_b.F... +Compiling zvec_x_a_d.F... Compiling tce_create_t4.F... -Compiling wdm_hh_mo_d.F... +Compiling zvec_x_a_e_a.F... Compiling tce_create_x1.F... -Compiling wdm_hp_mo_a.F... +Compiling zvec_x_a_e_b.F... Compiling tce_create_x2.F... -Compiling wdm_hp_mo_b_a_a.F... Compiling tce_create_x3.F... +Compiling zvec_x_a_f_a.F... Compiling tce_create_x4.F... -Compiling wdm_hp_mo_b_a_b.F... +Compiling zvec_x_a_f_b.F... Compiling tce_create_y1.F... -Compiling wdm_hp_mo_b_b_a.F... +Compiling zvec_x_b_a_a.F... Compiling tce_create_y2.F... -Compiling wdm_hp_mo_b_b_b.F... +Compiling zvec_x_b_a_b.F... Compiling tce_create_y3.F... -Compiling wdm_hp_mo_b_c.F... Compiling tce_create_y4.F... -Compiling wdm_hp_mo_b_d_a.F... +Compiling zvec_x_b_b_a.F... +Compiling zvec_x_b_b_b.F... Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... -Compiling wdm_hp_mo_b_d_b.F... +Compiling zvec_x_b_c.F... Compiling tce_clone_x3.F... +Compiling zvec_x_b_d_a.F... Compiling tce_clone_x4.F... +Compiling zvec_x_b_d_b.F... Compiling tce_clone_y1.F... -Compiling wdm_hp_mo_b_e_a.F... Compiling tce_clone_y2.F... +Compiling zvec_x_b_e_a.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... -Compiling wdm_hp_mo_b_e_b.F... +Compiling zvec_x_b_e_b.F... Compiling tce_t1_offset_new.F... +Compiling zvec_x_b_f.F... Compiling tce_t2_offset_new.F... +Compiling zvec_x_c_a.F... Compiling tce_t3_offset_new.F... -Compiling wdm_hp_mo_b_f.F... Compiling tce_t4_offset_new.F... +Compiling zvec_x_c_b.F... Compiling tce_x1_offset_new.F... +Compiling ccsd_zvec.F... Compiling tce_x2_offset_new.F... Compiling tce_x3_offset_new.F... -Compiling wdm_hp_mo_c.F... +Compiling wdm_hh_mo_a.F... Compiling tce_x4_offset_new.F... +Compiling wdm_hh_mo_b_a_a.F... +Compiling wdm_hh_mo_b_a_b.F... Compiling tce_y1_offset_new.F... -Compiling wdm_pp_mo_a.F... +Compiling wdm_hh_mo_b_b_a.F... Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... -Compiling wdm_pp_mo_b_a_a.F... +Compiling wdm_hh_mo_b_b_b.F... Compiling tce_y4_offset_new.F... +Compiling wdm_hh_mo_c_a.F... Compiling tce_ccsd_driver.F... -Compiling wdm_pp_mo_b_a_b.F... Compiling tce_ccsdt_driver.F... -Compiling wdm_pp_mo_b_b_a.F... -Compiling wdm_pp_mo_b_b_b.F... +Compiling wdm_hh_mo_c_b_a.F... Compiling tce_ccsdtq_driver.F... +Compiling wdm_hh_mo_c_b_b.F... Compiling tce_ccsd_perturbative.F... -Compiling wdm_pp_mo_b_c.F... -Compiling wdm_pp_mo_b_d_a.F... +Compiling wdm_hh_mo_c_c_a.F... Compiling tce_ccsd_lambda_perturbative.F... -Compiling wdm_pp_mo_b_d_b.F... -Compiling wdm_pp_mo_b_e_a.F... +Compiling wdm_hh_mo_c_c_b.F... Compiling tce_ccsd_lambda_driver.F... +Compiling wdm_hh_mo_c_d.F... Compiling tce_ccsdt_lambda_driver.F... -Compiling wdm_pp_mo_b_e_b.F... -Compiling wdm_pp_mo_b_f.F... +Compiling wdm_hh_mo_c_e_a.F... Compiling tce_ccsdtq_lambda_driver.F... -Compiling tce_grad_tidy.F... +Compiling wdm_hh_mo_c_e_b.F... Compiling tce_ccsd_response_driver.F... -Compiling tce_ccsd_1prdm.F... +Compiling wdm_hh_mo_c_f_a.F... Compiling tce_ccsdt_response_driver.F... -Compiling tce_dens_hhhh_offset.F... Compiling tce_ccsdtq_response_driver.F... +Compiling wdm_hh_mo_c_f_b.F... Compiling tce_ccsd_symm_polar.F... -Compiling tce_dens_hhhp_offset.F... +Compiling wdm_hh_mo_d.F... Compiling tce_ccsdt_symm_polar.F... +Compiling wdm_hp_mo_a.F... Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_dens_hhpp_offset.F... +Compiling wdm_hp_mo_b_a_a.F... Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_dens_hphh_offset.F... -Compiling tce_dens_hphp_offset.F... +Compiling wdm_hp_mo_b_a_b.F... Compiling tce_ccsd_asym_polar.F... -Compiling tce_dens_hppp_offset.F... -Compiling tce_dens_pphh_offset.F... +Compiling wdm_hp_mo_b_b_a.F... Compiling tce_ccsd_hyperpolar.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 tce_ao2e_new.F... +Compiling wdm_hp_mo_b_b_b.F... Compiling tce_mo2e_new.F... -Compiling put_2pdm_hhhh.F... +Compiling wdm_hp_mo_b_c.F... Compiling tce_tile_new.F... -Compiling put_2pdm_hhhp.F... -Compiling tce_init_new.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -67940,6 +67944,8 @@ 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(4)). +Compiling wdm_hp_mo_b_d_a.F... +Compiling tce_init_new.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -67980,70 +67986,52 @@ 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 put_2pdm_hhpp.F... -Compiling put_2pdm_hphh.F... -Compiling put_2pdm_hphp.F... +Compiling wdm_hp_mo_b_d_b.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... -Compiling put_2pdm_hppp.F... +Compiling wdm_hp_mo_b_e_a.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.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 wdm_hp_mo_b_e_b.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.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(4)). +Compiling wdm_hp_mo_b_f.F... +Compiling wdm_hp_mo_c.F... +Compiling wdm_pp_mo_a.F... Compiling tce_ao2e_disk.F... Compiling tce_mo2e_disk.F... +Compiling wdm_pp_mo_b_a_a.F... Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_grad1.F... -Compiling tce_grad2.F... -Compiling sym_2pdm_ao.F... -Compiling btrans2.F... Compiling tce_mo2e_incore_2eorb.F... +Compiling wdm_pp_mo_b_a_b.F... +Compiling wdm_pp_mo_b_b_a.F... Compiling tce_mo2e_incore_2eorb_split.F... -Compiling eomccsd_energy.F... +Compiling wdm_pp_mo_b_b_b.F... +Compiling wdm_pp_mo_b_c.F... Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling eomccsd_left.F... -Compiling eomccsd_gradients.F... -Compiling eomccsd_1pdm_hh_mo.F... +Compiling wdm_pp_mo_b_d_a.F... +Compiling wdm_pp_mo_b_d_b.F... Compiling tce_mo2e_offset_intorb_hybrid.F... Compiling tce_mo2e_2emet3.F... -Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_mo2e_2emet3_n5.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_mo2e_2emet4.F... -Compiling tce_eomccsd_1prdm.F... -Compiling eomccsd_2pdm_hhhh_mo.F... Compiling tce_mo2e_2emet4_n5.F... +Compiling tce_grad_tidy.F... +Compiling tce_ccsd_1prdm.F... Compiling get_hash_block_ma.F... +Compiling tce_dens_hhhh_offset.F... Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... +Compiling tce_dens_hhhp_offset.F... Compiling ccsd_lambda.F... -Compiling eomccsd_2pdm_hhhp_mo.F... +Compiling tce_dens_hhpp_offset.F... Compiling ccsd_lr_alpha.F... -Compiling eomccsd_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... -Compiling eomccsd_2pdm_hphp_mo.F... +Compiling tce_dens_hphh_offset.F... Compiling ccsd_qr_beta.F... +Compiling tce_dens_hphp_offset.F... Compiling tce_dgeev.F... Compiling tce_schmidt.F... +Compiling tce_dens_hppp_offset.F... Compiling tensor_read_write.F... tensor_read_write.F:129:39: @@ -68061,27 +68049,76 @@ 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(4)). +Compiling tce_dens_pphh_offset.F... Compiling tce_diis_act.F... +Compiling tce_dens_pphp_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling eomccsd_2pdm_hppp_mo.F... -Compiling eomccsd_2pdm_pphh_mo.F... +Compiling tce_dens_pppp_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_zvec_x1_offset.F... Compiling tce_t2a_offset.F... +Compiling tce_2pdm_offset.F... Compiling tce_x2a_offset.F... +Compiling put_2pdm_hhhh.F... Compiling new_ga4ind_N5.F... 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) -Compiling eomccsd_2pdm_pphp_mo.F... +Compiling put_2pdm_hhhp.F... Compiling new4ind_N5_osu.F... +Compiling put_2pdm_hhpp.F... +Compiling put_2pdm_hphh.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling put_2pdm_hphp.F... +Compiling put_2pdm_hppp.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_eom_xguess.F... +Compiling put_2pdm_pphh.F... Compiling tce_eom_yguess.F... -Compiling eomccsd_2pdm_pppp_mo.F... +Compiling put_2pdm_pphp.F... Compiling ma_transpose.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... +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(4)). +Compiling tce_grad1.F... +Compiling tce_grad2.F... +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... @@ -68230,8 +68267,6 @@ Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... -Compiling m2_dot_m1t1.F... -Compiling ccsd_t_restart.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) @@ -68252,6 +68287,8 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling m2_dot_m1t1.F... +Compiling ccsd_t_restart.F... ccsd_t_restart.F:82:21: 59 | 1 ccsd_t_restart_begin)) then @@ -68503,6 +68540,7 @@ Compiling c1v.F... Compiling c2vt1_s.F... Compiling emb1.F... +Compiling emb2.F... 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) @@ -68543,7 +68581,6 @@ 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -Compiling emb2.F... emb2.F:308:72: 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -68707,6 +68744,7 @@ Making all in cr_eomccsd_t_act Compiling cr_ccsd_t_E_act.F... Compiling cr_eomccsd_t_act.F... +Compiling q3rexpt2_act.F... 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) @@ -68727,7 +68765,6 @@ 86 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling q3rexpt2_act.F... Compiling cr_ccsd_t_N_act.F... Compiling creomccsd_t_n2_act_mem.F... Compiling cr_eomccsd_tasim.F... @@ -70000,7 +70037,6 @@ ranlib /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libtce.a Making all in mrcc Compiling tce_mrcc_input.F... -Making all in include tce_mrcc_input.F:127:55: 87 | if (.not.rtdb_put(rtdb,'mrcc:usescffermiv',mt_log,1,.true.)) @@ -70009,8 +70045,8 @@ 127 | if (.not.rtdb_put(rtdb,'mrcc:subsize',mt_int,1,isubsize)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Making all in include Compiling tce_mrcc_energy.F... -Compiling tce_mrcc_readref.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -70032,10 +70068,11 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Making all in ccsd +Compiling tce_mrcc_readref.F... Compiling tce_mrcc_calcexcit.F... Compiling tce_mrcc_sortint.F... Compiling tce_mrcc_tile.F... +Making all in ccsd tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -70044,8 +70081,6 @@ 180 | 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(4)). -Compiling mr_ccsd_e.F... -Compiling mr_ccsd_t1.F... Compiling tce_mrcc_macpy.F... Compiling tce_mrcc_fillindexarray.F... Compiling tce_mrcc_uhf.F... @@ -70055,16 +70090,20 @@ Compiling tce_mrcc_ao2e.F... Compiling tce_subnxtask.F... Compiling tce_mrcc_sublock.c... +Compiling mr_ccsd_e.F... Compiling eaf_mrcc.F... +Compiling mr_ccsd_t1.F... Compiling tce_t3ac_offset.F... -Compiling tce_t4ac_offset.F... Compiling mr_ccsd_t2.F... +Compiling mr_ccsd_dcl.F... +Compiling tce_t4ac_offset.F... +Compiling T2_C2_1.F... Compiling tce_mrcc_refs_sym.F... +Compiling T2_C2.F... Compiling tce_mrcc_force_orben.F... -Compiling mr_ccsd_dcl.F... Compiling tce_mrcc_diis_init.F... +Compiling T2_pg_C2_1.F... Compiling tce_mrcc_heff.F... -Compiling T2_C2_1.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -70081,8 +70120,6 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... Compiling T2_pg_C2.F... Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... @@ -70232,6 +70269,14 @@ Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] 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(4)). mm_neb.F:46:52: 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) @@ -70245,14 +70290,6 @@ 143 | & call errquit("error getting crdparm "//pname,0 -1) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -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(4)). Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libmm.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/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: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX/libmm.a @@ -70634,7 +70671,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling dimqm_lclfld.F... -Compiling seeded_qmr_real.F... dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -70643,6 +70679,7 @@ 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)) @@ -70734,7 +70771,6 @@ 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)) @@ -70748,6 +70784,7 @@ 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_quadv0a.F... Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... @@ -72086,12 +72123,12 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.2' dh_md5sums dh_builddeb -dpkg-deb: building package 'nwchem' in '../nwchem_7.2.2-2_all.deb'. dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.2-2_armhf.deb'. +dpkg-deb: building package 'nwchem' in '../nwchem_7.2.2-2_all.deb'. dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.2-2_armhf.deb'. dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.2-2_armhf.deb'. -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.2-2_all.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.2-2_armhf.deb'. +dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.2-2_all.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.2-2_armhf.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.2-2_armhf.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -72099,12 +72136,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/18725/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/18725/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/7089 and its subdirectories -I: Current time: Sun Apr 7 21:31:52 -12 2024 -I: pbuilder-time-stamp: 1712568712 +I: removing directory /srv/workspace/pbuilder/18725 and its subdirectories +I: Current time: Tue Apr 9 04:31:44 +14 2024 +I: pbuilder-time-stamp: 1712586704