Diff of the two buildlogs: -- --- b1/build.log 2024-04-29 13:27:28.964327575 +0000 +++ b2/build.log 2024-04-29 17:39:35.779928805 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Apr 28 19:03:55 -12 2024 -I: pbuilder-time-stamp: 1714374235 +I: Current time: Mon Jun 2 09:50:46 +14 2025 +I: pbuilder-time-stamp: 1748807446 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/2080613/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2383049/tmp/hooks/D01_modify_environment starting +debug: Running on codethink01-arm64. +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 Jun 1 19:52 /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/2383049/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2383049/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='arm64' - DEBIAN_FRONTEND='noninteractive' + 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]="aarch64-unknown-linux-gnu") + 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=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='ed50cbecc21b487abbc5840c5a2d76b0' - 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='2080613' - PS1='# ' - PS2='> ' + INVOCATION_ID=4f45c1a54a0a4159b3de292ab716d3fb + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + 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=2383049 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.SP196d5k/pbuilderrc_0JLc --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.SP196d5k/b1 --logfile b1/build.log nwchem_7.2.2-2.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.4:3128' + 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.SP196d5k/pbuilderrc_XSyD --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.SP196d5k/b2 --logfile b2/build.log nwchem_7.2.2-2.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink02-arm64 6.1.0-20-cloud-arm64 #1 SMP Debian 6.1.85-1 (2024-04-11) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-20-cloud-arm64 #1 SMP Debian 6.1.85-1 (2024-04-11) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Apr 27 07:42 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2080613/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 30 14:05 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2383049/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -297,7 +329,7 @@ Get: 145 http://deb.debian.org/debian unstable/main arm64 python3.11-dev arm64 3.11.9-1 [501 kB] Get: 146 http://deb.debian.org/debian unstable/main arm64 python3-dev arm64 3.11.8-1 [26.1 kB] Get: 147 http://deb.debian.org/debian unstable/main arm64 libscalapack-mpich-dev arm64 2.2.1-3.1 [9772 B] -Fetched 132 MB in 1s (148 MB/s) +Fetched 132 MB in 1s (221 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:arm64. (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 ... 19735 files and directories currently installed.) @@ -774,8 +806,8 @@ Setting up tzdata (2024a-3) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Apr 29 07:06:15 UTC 2024. -Universal Time is now: Mon Apr 29 07:06:15 UTC 2024. +Local time is now: Sun Jun 1 19:52:27 UTC 2025. +Universal Time is now: Sun Jun 1 19:52:27 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -927,7 +959,11 @@ fakeroot is already the newest version (1.34-1). 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/2383049/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/2383049/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 @@ -951,20 +987,20 @@ `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.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/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# 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 +cat util_module_avail_F.end >> ../util/util_module_avail.F 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 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 -cat util_module_avail_F.end >> ../util/util_module_avail.F echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h @@ -7001,6 +7037,7 @@ Making clean in coulomb make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/src/nwpw/pspw/lib/coulomb' /build/reproducible-path/nwchem-7.2.2/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/lib -I/build/reproducible-path/nwchem-7.2.2/src/tools/install/include > dependencies +make[7]: Warning: File 'dependencies' has modification time 34410178 s in the future rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.2/lib/LINUX64/libpspw.a ] ; then \ echo coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.2/lib/LINUX64/libpspw.a ; \ @@ -7008,9 +7045,12 @@ rm -f -f /build/reproducible-path/nwchem-7.2.2/lib/LINUX64/libpspw.a ; \ fi ; \ fi ; +make[7]: warning: Clock skew detected. Your build may be incomplete. make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/src/nwpw/pspw/lib/coulomb' Making clean in exchange-correlation make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/src/nwpw/pspw/lib/exchange-correlation' +make[7]: Warning: File '/build/reproducible-path/nwchem-7.2.2/src/config/nwchem_config.h' has modification time 34408740 s in the future +/build/reproducible-path/nwchem-7.2.2/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/lib -I/build/reproducible-path/nwchem-7.2.2/src/tools/install/include > dependencies /build/reproducible-path/nwchem-7.2.2/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/lib -I/build/reproducible-path/nwchem-7.2.2/src/tools/install/include > dependencies Making clean in vdw-DF make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.2/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' @@ -9807,21 +9847,21 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for 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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +cat util_module_avail_F.end >> ../util/util_module_avail.F 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 -cat util_module_avail_F.end >> ../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 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 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 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 @@ -9847,15 +9887,15 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# 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 +cat util_module_avail_F.end >> ../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 -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 corresponding to these libraries: >> NWCHEM_CONFIG @@ -11369,18 +11409,6 @@ 45 | call checksum_update(itob*ndbs_head, infbs_head(1,basis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling basisP.F... -Compiling bas_blas.F... -basisP.F:427:72: - - 427 | end - | ^ -Warning: '__result_nbf_from_ucont' may be used uninitialized [-Wmaybe-uninitialized] -basisP.F:380:37: - - 380 | integer function nbf_from_ucont(ucont,basisin) - | ^ -note: '__result_nbf_from_ucont' was declared here basis.F:2081:62: 2057 | status = status .and. rtdb_put(rtdb,tmp,mt_int,1,ntagsin) @@ -11397,6 +11425,18 @@ 2722 | if (rtdb_get(rtdb, 'basis:nbasis', MT_INT, 1, nbasis_rtdb)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling basisP.F... +Compiling bas_blas.F... +basisP.F:427:72: + + 427 | end + | ^ +Warning: '__result_nbf_from_ucont' may be used uninitialized [-Wmaybe-uninitialized] +basisP.F:380:37: + + 380 | integer function nbf_from_ucont(ucont,basisin) + | ^ +note: '__result_nbf_from_ucont' was declared here Compiling bas_blasP.F... Compiling bas_vec_info.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/basis' @@ -11413,8 +11453,6 @@ Compiling geom_input.F... Compiling geom_input2.F... Compiling geom_3d.F... -Compiling geom_2d.F... -Compiling geom_1d.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -11455,6 +11493,8 @@ 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(8)/LOGICAL(8)). +Compiling geom_2d.F... +Compiling geom_1d.F... Compiling geom_numcore.F... geom_numcore.F:106:51: @@ -11473,29 +11513,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling geom_checksum.F... -Compiling geom_print_ecce.F... -Compiling geom_freeze.F... -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling geom_fragment.F... -Compiling geom_getsym.F... -geom_getsym.F:87:16: - - 87 | if (ncenter_before_auto .gt. ncenter) call errquit - | ^ -Warning: 'ncenter_before_auto' may be used uninitialized [-Wmaybe-uninitialized] -geom_getsym.F:27:33: - - 27 | integer ncenter_before_auto - | ^ -note: 'ncenter_before_auto' was declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/geom' geom_input.F:4586:12: 4586 | IF(ATOMIC) WRITE(IW,*) 'THIS IS AN ATOM' @@ -11531,6 +11548,29 @@ 4482 | integer kat,k,JJC4,JJS4,jjc2,j,i | ^ note: 'k' was declared here +Compiling geom_print_ecce.F... +Compiling geom_freeze.F... +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 2 +...... + 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling geom_fragment.F... +Compiling geom_getsym.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/geom' +geom_getsym.F:87:16: + + 87 | if (ncenter_before_auto .gt. ncenter) call errquit + | ^ +Warning: 'ncenter_before_auto' may be used uninitialized [-Wmaybe-uninitialized] +geom_getsym.F:27:33: + + 27 | integer ncenter_before_auto + | ^ +note: 'ncenter_before_auto' was declared here geom_input.F:4125:72: 4125 | return @@ -11541,22 +11581,6 @@ 4058 | logical function geom_lst_get_coord(x,y,z,n,irc) | ^ note: '__result_geom_lst_get_coord' was declared here -Compiling geom_hnd.F... -geom_hnd.F:4628:12: - - 4627 | 120 DO 260 NR=1,N2 - | 2 - 4628 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5062:40: - - 5062 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5141 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:2866:72: 2866 | gamma = sign(gamma,aijkl) @@ -11627,6 +11651,22 @@ 6954 | double precision err1, xmax, xmax1 | ^ note: 'xmax1' was declared here +Compiling geom_hnd.F... +geom_hnd.F:4628:12: + + 4627 | 120 DO 260 NR=1,N2 + | 2 + 4628 | IK=IA(NR+1)+NR + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +geom_hnd.F:5062:40: + + 5062 | 20 if (parallel) call ga_brdcst(323, status, + | 1 +...... + 5141 | if (parallel) call ga_brdcst(32, a, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/geom' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/geom' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.lock @@ -11774,7 +11814,6 @@ 181 | int status; | ^~~~~~ rtdb.c: In function 'rtdb_get': -Compiling rtdb_seq.c... rtdb.c:376:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] 376 | return status; | ^~~~~~ @@ -11795,6 +11834,7 @@ rtdb.c:442:7: note: 'status' declared here 442 | int status; | ^~~~~~ +Compiling rtdb_seq.c... rtdb.c: In function 'rtdb_first': rtdb.c:543:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] 543 | return status; @@ -11802,13 +11842,6 @@ rtdb.c:505:7: note: 'status' declared here 505 | int status; | ^~~~~~ -rtdb_seq.c: In function 'ma_print': -rtdb_seq.c:137:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 137 | nprint += fprintf(file, "%d ", ((Integer *) p)[i]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld rtdb.c: In function 'rtdb_next': rtdb.c:587:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] 587 | return status; @@ -11816,6 +11849,13 @@ rtdb.c:548:7: note: 'status' declared here 548 | int status; | ^~~~~~ +rtdb_seq.c: In function 'ma_print': +rtdb_seq.c:137:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 137 | nprint += fprintf(file, "%d ", ((Integer *) p)[i]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld rtdb_seq.c: At top level: rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] 1192 | char* fname) @@ -12035,7 +12075,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling task_bsse.F... -Compiling task_jefftce.F... task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -12076,6 +12115,7 @@ 562 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling task_jefftce.F... Compiling task_ncc.F... Compiling task_rfcf.F... task_rfcf.F:117:61: @@ -12586,7 +12626,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling ga_extra.F... -Compiling util_test.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -12603,8 +12642,8 @@ 54 | call ga_put(g_a,i, i, j, j, znumber, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling util_test.F... Compiling util_ga_test.F... -Compiling util.c... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -12677,6 +12716,7 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +Compiling util.c... Compiling util_patch_test.F... util_patch_test.F:626:42: @@ -12838,7 +12878,6 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_io.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -12849,6 +12888,7 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here +Compiling util_io.F... Compiling util_xyz.F... Compiling util_ma.F... Compiling util_mpinap.c... @@ -12857,7 +12897,6 @@ Compiling util_nwsort.F... Compiling util_mygabcast.c... Compiling util_getppn.c... -Compiling util_units.F... ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -12908,6 +12947,7 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling util_units.F... Compiling util_align.F... Compiling util_intrsc2008.F... ./util_scalapack_info.bash @@ -12942,7 +12982,13 @@ Compiling md5.c... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' Compiling ga_matpow.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling util_pack.F... +echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12951,12 +12997,6 @@ 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)). -Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o -echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' Compiling dabssum.F... Compiling util_version.F... Compiling dabsmax.F... @@ -13039,6 +13079,7 @@ 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH | ^ note: 'b2' was declared here +Compiling util_eri_cholesky.F... dgami.f:937:10: 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', @@ -13049,7 +13090,6 @@ 932 | I = NOS + 1 - II | ^ note: 'i' was declared here -Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... @@ -13144,10 +13184,10 @@ 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... 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] 84 | DoublePrecision eps; @@ -14368,7 +14408,6 @@ note: 'icd' was declared here Compiling dlaebz2.F... Compiling dstebz3.F... -Compiling heapsort.f... dstebz3.F:501:18: 501 | IF( GU.LT.WL ) THEN @@ -14409,6 +14448,7 @@ 194 | $ TMP1, TMP2, TNORM, ULP, WKILL, WL, WLU, WU, WUL | ^ note: 'wul' was declared here +Compiling heapsort.f... Compiling neblw2.F... neblw2.F:123:72: @@ -15278,6 +15318,7 @@ Compiling hfd2oi.f... Compiling hfderi.F... Compiling hfdkei.F... +Compiling hfdnai.f... hfderi.F:246:16: 246 | if( kl.gt.ij ) go to 480 @@ -15288,7 +15329,6 @@ 120 | ij = (ma*(ma-1))/2 + mb | ^ note: 'ij' was declared here -Compiling hfdnai.f... Compiling hfefi.f... Compiling hf2d_2a.F... Compiling hf2d_2b.F... @@ -15314,7 +15354,6 @@ Compiling abcd.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/NWints/texas' Compiling texas_face.F... -Compiling texas_hf.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -15353,6 +15392,7 @@ 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 (24 vs 1520016 bytes) +Compiling texas_hf.F... texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -16496,7 +16536,6 @@ Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) Compiling prepint.F... Compiling lab_reorder.F... -Compiling rt123.F... precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -16537,9 +16576,9 @@ 1606 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here +Compiling rt123.F... Compiling shells.F... Compiling time.f... -Compiling zeroint.F... precalc2.F:579:72: 579 | fctpp= abs( est_ip*est_jp ) @@ -16570,6 +16609,7 @@ 562 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here +Compiling zeroint.F... zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -17406,7 +17446,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling int_1e_ga.F... -Compiling schwarz_pr.F... int_1e_ga.F:706:72: 706 | ocache=ocache_save @@ -17427,11 +17466,13 @@ 208 | logical ocache_save | ^ note: 'ocache_save' was declared here +Compiling schwarz_pr.F... Compiling ga_orth_mos.F... Compiling schwarz_tidy.F... 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) @@ -17488,7 +17529,6 @@ 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(8)/REAL(8)). -Compiling ga_cont_blk.F... Compiling mull_pop.F... mull_pop.F:162:44: @@ -17507,6 +17547,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling matrix_exp.F... +Compiling scf_pstat.F... vectors.F:997:72: 997 | end @@ -17517,7 +17558,6 @@ 873 | logical function movecs_converged(rtdb, basis, scftype, filename) | ^ note: '__result_movecs_converged' was declared here -Compiling scf_pstat.F... Compiling schwarz_max.F... Compiling movecs_proj.F... movecs_proj.F:181:32: @@ -18001,7 +18041,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling uhf.F... Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -18090,6 +18129,7 @@ 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... @@ -18409,16 +18449,6 @@ Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... -uhf_hessv2_ext.F:4115:72: - - 4115 | & GA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -uhf_hessv2_ext.F:2779:72: - - 2779 | & GA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") @@ -18429,7 +18459,20 @@ 18 | integer :: funit | ^ note: 'funit' declared here +uhf_hessv2_ext.F:4115:72: + + 4115 | & GA_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) +uhf_hessv2_ext.F:2779:72: + + 2779 | & GA_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) Compiling cosmo_fock.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/ddscf' +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/ddscf/fast' uhf_hessv2_ext.F:3799:72: 3799 | chunk(1) = dims(1) @@ -18440,9 +18483,6 @@ 3758 | & dims(3),chunk(3) | ^ note: 'dims' declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/ddscf' -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/ddscf/fast' uhf_hessv2_ext.F:2458:72: 2458 | chunk(1) = dims(1) @@ -18490,14 +18530,12 @@ Compiling fock_labscal.F... Compiling fock_2e_c.F... Compiling fock_scale.F... -Compiling fock_densc.F... -Compiling schwarz_atom.F... Compiling xlm_poles.F... -Compiling comp4_ext.F... +Compiling fock_densc.F... Compiling cheby.F... -Compiling schwarz_sh.F... +Compiling schwarz_atom.F... Compiling fastj.F... -Compiling int2e_file.F... +Compiling comp4_ext.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -18515,7 +18553,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling anlfit.F... -Compiling ao_replicated.F... +Compiling schwarz_sh.F... anlfit.F:615:72: 615 | D(1)=PTWO @@ -18526,7 +18564,6 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -Compiling cart_trans.F... fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -18537,69 +18574,10 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here +Compiling cart_trans.F... +Compiling int2e_file.F... Compiling gauleg.f... -ao_replicated.F:988:72: - - 988 | do i = ilo, ihi - | ^ -Warning: 'ilo' may be used uninitialized [-Wmaybe-uninitialized] -ao_replicated.F:916:17: - - 916 | integer ilo, ihi, inprim, ingen, itype - | ^ -note: 'ilo' declared here -ao_replicated.F:988:72: - - 988 | do i = ilo, ihi - | ^ -Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] -ao_replicated.F:916:22: - - 916 | integer ilo, ihi, inprim, ingen, itype - | ^ -note: 'ihi' declared here -Compiling solver.F... -solver.F:1030:15: - - 1029 | do j = 0,lmax - | 2 - 1030 | yp(j,i) = yy - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1031:15: - - 1029 | do j = 0,lmax - | 2 - 1030 | yp(j,i) = yy - 1031 | zp(j,i) = zz - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1055:34: - - 1054 | do j = 0, lmax - | 2 - 1055 | yf(j) = yf(j) + yp(j,l)*f(l,m) - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1060:46: - - 1058 | do k = 0,lmax - | 2 - 1059 | do j = 0,lmax - 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -Compiling vsint.F... -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here +Compiling ao_replicated.F... fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -18660,16 +18638,88 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here +Compiling solver.F... +solver.F:1030:15: + + 1029 | do j = 0,lmax + | 2 + 1030 | yp(j,i) = yy + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +solver.F:1031:15: + + 1029 | do j = 0,lmax + | 2 + 1030 | yp(j,i) = yy + 1031 | zp(j,i) = zz + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +solver.F:1055:34: + + 1054 | do j = 0, lmax + | 2 + 1055 | yf(j) = yf(j) + yp(j,l)*f(l,m) + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +solver.F:1060:46: + + 1058 | do k = 0,lmax + | 2 + 1059 | do j = 0,lmax + 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +ao_replicated.F:988:72: + + 988 | do i = ilo, ihi + | ^ +Warning: 'ilo' may be used uninitialized [-Wmaybe-uninitialized] +ao_replicated.F:916:17: + + 916 | integer ilo, ihi, inprim, ingen, itype + | ^ +note: 'ilo' declared here +ao_replicated.F:988:72: + + 988 | do i = ilo, ihi + | ^ +Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] +ao_replicated.F:916:22: + + 916 | integer ilo, ihi, inprim, ingen, itype + | ^ +note: 'ihi' declared here +Compiling vsint.F... +vsint.F:999:72: + + 999 | n4=n5 + | ^ +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: + + 999 | n4=n5 + | ^ +note: 'n5' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/ddscf' Compiling pot_shell.F... Compiling fastj_direct.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/ddscf' -Compiling fastj_range.f... -Compiling newfmm.F... +solver.F:99:72: + + 99 | $ write(6,15) etime(tt) - start + | ^ +Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] +solver.F:34:32: + + 34 | real*4 etime, tt(2), start + | ^ +note: 'start' was declared here pot_shell.F:88:52: 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^ Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] +Compiling fastj_range.f... +Compiling newfmm.F... newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -18698,16 +18748,6 @@ 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -solver.F:99:72: - - 99 | $ write(6,15) etime(tt) - start - | ^ -Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] -solver.F:34:32: - - 34 | real*4 etime, tt(2), start - | ^ -note: 'start' was declared here newfmm.F:580:72: 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) @@ -19020,7 +19060,6 @@ Compiling moints_2x.F... Compiling moints_6x.F... Compiling moints_semi.F... -Compiling moints_aux2.F... moints_semi.F:1255:33: 1184 | if (eaf_read(munit, faddr, t, rlen).ne.0) @@ -19053,6 +19092,7 @@ 1116 | call ga_put(g_epair,1,1,oj,oj,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling moints_aux2.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/moints' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/moints' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libmoints.lock @@ -19190,6 +19230,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling xc_inp.F... +Compiling conv_inp.F... xc_inp.F:4094:55: 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) @@ -19198,7 +19239,6 @@ 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling conv_inp.F... conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -19392,40 +19432,16 @@ 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: - - 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 125 | $ rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dft_scf.F:1595:13: 1595 | if(lvan) then | ^ Warning: 'lvan' may be used uninitialized [-Wmaybe-uninitialized] -dft_fockbld.F:392:39: - - 293 | if (.not.ga_duplicate(g_focks(1),g_cosmo,'cosmo')) - | 2 -...... - 392 | if(.not.ga_duplicate(g_vxc(1), g_vdim, 'dim:1')) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scf.F:56:18: 56 | logical lvan, do_ddl, lbrak, check | ^ note: 'lvan' was declared here -dft_fockbld.F:394:21: - - 195 | call ga_zero(g_fock) - | 2 -...... - 394 | call ga_zero(g_vdim) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scf.F:1313:72: 1313 | & time2-time1 @@ -19441,6 +19457,35 @@ 1313 | & time2-time1 | ^ Warning: 'time2' may be used uninitialized [-Wmaybe-uninitialized] +dft_scf.F:206:34: + + 206 | double precision time1,time2 + | ^ +note: 'time2' was declared here +dft_fockbld.F:125:42: + + 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 125 | $ rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dft_fockbld.F:392:39: + + 293 | if (.not.ga_duplicate(g_focks(1),g_cosmo,'cosmo')) + | 2 +...... + 392 | if(.not.ga_duplicate(g_vxc(1), g_vdim, 'dim:1')) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_fockbld.F:394:21: + + 195 | call ga_zero(g_fock) + | 2 +...... + 394 | call ga_zero(g_vdim) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_fockbld.F:397:34: 212 | Ecore = ga_ddot(g_dens(1), g_fock) @@ -19449,11 +19494,6 @@ 397 | Edim = ga_ddot(g_dens(1), g_vdim) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_scf.F:206:34: - - 206 | double precision time1,time2 - | ^ -note: 'time2' was declared here dft_fockbld.F:646:27: 323 | call ga_dadd(1d0, g_dens(1), -1d0, g_dens(2), g_dens(1)) @@ -19547,7 +19587,6 @@ 420 | integer function dft_nonzvecs(g_vecs,nbf,noc) | ^ note: '__result_dft_nonzvecs' was declared here -Compiling dft_dump_info.F... dft_diagn.F:170:72: 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 @@ -19558,6 +19597,7 @@ 51 | double precision time1,time2 | ^ note: 'time1' was declared here +Compiling dft_dump_info.F... Compiling dft_fant.F... Compiling dft_printinfo.F... Compiling dft_fock_efield.F... @@ -19969,7 +20009,6 @@ Making all in so_dft make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/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)) @@ -20018,6 +20057,7 @@ 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... dft_scf_so.F:1760:72: @@ -20057,7 +20097,6 @@ 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... -Compiling grad1_so.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -20074,6 +20113,7 @@ 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 grad1_so.F... Compiling diis_driver_so.F... vectors_so.F:676:72: @@ -20195,7 +20235,6 @@ 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... sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 @@ -20216,6 +20255,7 @@ 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^ note: 'i2' was declared here +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... @@ -21105,7 +21145,6 @@ note: 'dalphadt' was declared here Compiling xc_xscanl.F... Compiling xc_cscanl.F... -Compiling ts_pc.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -21131,11 +21170,17 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] +Compiling ts_pc.F... Compiling xc_xncap.F... Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... +xc_vdw_init.F:206:34: + + 206 | subroutine init_c6_params_d3 + | ^ +note: variable tracking size limit exceeded with '-fvar-tracking-assignments', retrying without Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... @@ -21150,11 +21195,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling xc_vdw_util.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/xc' -xc_vdw_init.F:206:34: - - 206 | subroutine init_c6_params_d3 - | ^ -note: variable tracking size limit exceeded with '-fvar-tracking-assignments', retrying without make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/xc' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwdft.a xc_getv.o xc_getvxc.o xc_exact_pot.o xc_sicutil.o chk_dens.o xc_util.o xc_chkdispauto.o xc_vdw_init.o 2ndDerivB97.o xc_eval_basis.o a_dist.o eumac.o qdist.o scat_mat.o setACmat.o xc_becke88.o xc_dirac.o xc_bnl.o xc_dirac_screened.o xc_fitv.o xc_hfexch.o xc_lebedev.o xc_lyp88.o xc_perdew86.o xc_perdew91.o xc_pw91lda.o xc_pw91ldag.o xc_rhogen.o xc_tabcd.o xc_vwn_1.o xc_vwn_1_rpa.o xc_vwn_2.o xc_vwn_3.o xc_vwn_4.o xc_vwn_5.o xc_eval_fnl.o xc_fd.o xc_pbe96.o xc_hcth.o xc_xpbe96.o xc_xpw91.o xc_tarad.o xc_murakn.o xc_mitani.o xc_mitani_dmr.o xc_signf.o xc_gill96.o xc_xmpw91.o xc_xpkzb99.o xc_cpkzb99.o xc_cMpbe96.o xc_xtpss03.o xc_ctpss03.o xc_oep.o xc_sic_pert.o xc_sic.o localize_sic.o xc_optx.o xc_optc.o xc_atomblock.o xc_replicated.o xc_ft97.o xc_lb94.o xc_cs00.o xc_op.o xc_kop.o xc_bc95.o xc_xm05.o xc_cm05.o xc_xpw6.o xc_xvs98.o xc_cvs98.o xc_xm06.o xc_cm06.o xc_spbe96.o xc_kt1.o xc_ssbD_1.o xc_s12x.o xc_cams12x.o xc_camb88.o xc_att_xc.o xc_camxpbe96.o xc_camxlsd.o xc_xwpbe.o hse08fx.o xc_xsogga.o xc_xmvs15.o xc_xm11.o xc_xmn12.o xc_xmn15.o xc_csogga.o xc_cm11.o steric_energy.o xc_3rd_deriv.o xc_xpw86.o xc_xb86b.o xc_xdm.o ts_eval_fnl.o ts_tf.o ts_vw.o xc_xn12.o xc_xscan.o xc_cscan.o xc_xscanl.o xc_cscanl.o ts_pc.o xc_xncap.o xc_xncap.o xc_xr2scan.o xc_xr2scanl.o xc_cr2scan.o xc_cr2scanl.o xc_hcth_extra.o xc_rhogen_adft.o xc_tabcd_adft.o xc_vdw_main.o xc_vdw_util.o @@ -21838,7 +21878,6 @@ Compiling dftg_beckew.F... Compiling dftg_wderiv.F... Compiling dftg_gridssw.F... -Compiling dftg_gridsswold.F... dftg_gridssw.F:163:34: 163 | double precision mu,mu1,dmu1,dmu2,dmu3,dmu1dmu @@ -21859,6 +21898,7 @@ 163 | double precision mu,mu1,dmu1,dmu2,dmu3,dmu1dmu | ^ note: 'dmu3' was declared here +Compiling dftg_gridsswold.F... Compiling dftg_signf.F... Compiling dftg_quadv0b_adft.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/dftgrad' @@ -22335,6 +22375,7 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/zora' Compiling dft_zora_utils.F... +Compiling dft_zora_utils_so.F... dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -22343,7 +22384,6 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_zora_utils_so.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -22354,6 +22394,7 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here +Compiling dft_zora_rhos.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -22361,9 +22402,7 @@ 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.F... 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)) @@ -22380,6 +22419,7 @@ 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 gridNuclearPotential.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -22457,7 +22497,6 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here -Compiling gridQpqPotential.F... dft_zora_rhos_so.F:431:19: 431 | integer i_cbq @@ -22468,6 +22507,7 @@ 432 | integer i_qbq | ^ Warning: 'i_qbq' may be used uninitialized [-Wmaybe-uninitialized] +Compiling gridQpqPotential.F... Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... @@ -22475,7 +22515,6 @@ Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... -Compiling calc_zora_NMRCS_SR.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -22492,6 +22531,7 @@ 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... Compiling dft_zora_EPR-NMR_tools.F... dft_zora_EPR.F:47:32: @@ -22502,6 +22542,7 @@ 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(8)/INTEGER(8)). +Compiling zora_getv_EPR.F... dft_zora_EPR.F:376:72: 376 | factor=(-0.25d0)*coeffpol*ppt @@ -22512,7 +22553,8 @@ 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here -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) @@ -22529,8 +22571,6 @@ 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: @@ -22581,6 +22621,7 @@ | ^ note: 'g_dens0[1]' was declared here Compiling zora_getv_so.F... +Compiling calc_EFG.F... zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -22601,7 +22642,6 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -Compiling calc_EFG.F... Compiling calc_zora_sf.F... Compiling calc_zora_so.F... Compiling calc_zora_facs.F... @@ -22732,6 +22772,7 @@ | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling zmat_diag.F... +Compiling zmat_inv.F... zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -22752,7 +22793,6 @@ 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... zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -22862,6 +22902,7 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_movecs_gs.F... rt_tddft_calc.F:363:31: 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) @@ -22870,7 +22911,6 @@ 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... rt_tddft_movecs_import.F:330:72: @@ -24167,7 +24207,6 @@ 2804 | integer iact, lowest | ^ note: 'lowest' was declared here -Compiling mepgs_input.F... mepgs_drv.F:54:72: 54 | energy = energyts @@ -24178,6 +24217,7 @@ 21 | double precision energyts | ^ note: 'energyts' was declared here +Compiling mepgs_input.F... mepgs_input.F:57:58: 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) @@ -25147,14 +25187,6 @@ Compiling detci_aux.F... Compiling detci_intf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/mcscf/detci' -detci_intf.F:919:22: - - 373 | call ga_dgop(msg_detci_maxsync, detci_absync_etime, - | 2 -...... - 919 | call ga_dgop(1, twopdm, nn*nn, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) detci_aux.F:1140:72: 1140 | 110 cfg(nela+i,1) = kx(j) @@ -25165,6 +25197,14 @@ 1090 | integer i,j,ii,jj,nopen,noorb,isym | ^ note: 'j' was declared here +detci_intf.F:919:22: + + 373 | call ga_dgop(msg_detci_maxsync, detci_absync_etime, + | 2 +...... + 919 | call ga_dgop(1, twopdm, nn*nn, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling detci_dens.F... Compiling detci_diag.F... Compiling detci_sigma.F... @@ -25604,8 +25644,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' Compiling hess_anal.F... Compiling xc_d2expl.F... -Compiling hess_init.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' +Compiling hess_init.F... hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -25680,8 +25720,8 @@ Compiling twodd_cont.F... Compiling dft_3dacc.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' Compiling twodd_coul_ex.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' Compiling shell_fock_build.F... shell_fock_build.F:851:26: @@ -25710,13 +25750,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling hess_pxfy.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libhessian.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o -ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libhessian.a -echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libhessian.a -/build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libhessian.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' Compiling hess_sxsy.F... Compiling sx_dra.F... sx_dra.F:105:51: @@ -25727,6 +25760,13 @@ 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libhessian.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o +ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libhessian.a +echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libhessian.a +/build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libhessian.a +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' Compiling hess_wrt.F... Compiling hess_restart.F... Compiling hess_hssout.F... @@ -26457,7 +26497,6 @@ 250 | 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_efgmap_z4.F... hnd_efgmap.F:39:19: 39 | integer i_cbq @@ -26468,6 +26507,7 @@ 40 | integer i_qbq | ^ Warning: 'i_qbq' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_efgmap_z4.F... Compiling hnd_elfmap.F... hnd_elfmap.F:140:35: @@ -26534,6 +26574,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling hnd_eldmap.F... +Compiling hnd_elpiso.F... hnd_efgmap_z4.F:50:28: 50 | integer bq_ncent,i_cbq,i_qbq @@ -26544,7 +26585,6 @@ 50 | integer bq_ncent,i_cbq,i_qbq | ^ Warning: 'i_qbq' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_elpiso.F... Compiling hnd_spind.F... hnd_spind.F:214:59: @@ -26607,6 +26647,7 @@ Compiling wnbofile.F... Compiling wefgfile.F... Compiling whypfile.F... +Compiling wgshiftfile.F... whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') @@ -26617,8 +26658,6 @@ 82 | integer lfn | ^ note: 'lfn' was declared here -Compiling wgshiftfile.F... -Compiling wshldfile.F... wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -26629,6 +26668,8 @@ 85 | integer lfn | ^ note: 'lfn' was declared here +Compiling wshldfile.F... +Compiling hnd_prp_get_dens.F... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -26639,7 +26680,6 @@ 73 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_prp_get_dens.F... Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... @@ -26661,16 +26701,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling giaofock.F... Compiling hnd_giaox.F... -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -26687,6 +26717,16 @@ 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) +giaofock.F:930:72: + + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here Compiling hnd_hyperfine_zora.F... giaofock.F:930:72: @@ -26698,7 +26738,6 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling hnd_gshift_zora.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -26719,6 +26758,7 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here +Compiling hnd_gshift_zora.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -26739,7 +26779,6 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here -Compiling hnd_giaox_zora.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -26764,27 +26803,8 @@ 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_giaox_zora.F... Compiling int_giao_1ega.F... -int_giao_1ega.F:155:10: - - 155 | if (type.lt.9) then - | ^ -Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:42:18: - - 42 | integer type - | ^ -note: 'type' declared here -int_giao_1ega.F:171:72: - - 171 | max1e = max1e*nblocks - | ^ -Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:45:21: - - 45 | integer nblocks - | ^ -note: 'nblocks' was declared here hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -26809,7 +26829,57 @@ 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) +int_giao_1ega.F:155:10: + + 155 | if (type.lt.9) then + | ^ +Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] +int_giao_1ega.F:42:18: + + 42 | integer type + | ^ +note: 'type' declared here +int_giao_1ega.F:171:72: + + 171 | max1e = max1e*nblocks + | ^ +Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] +int_giao_1ega.F:45:21: + + 45 | integer nblocks + | ^ +note: 'nblocks' was declared here Compiling giao_aotomo.F... +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:569:43: + + 569 | & skew*conv2MHz, + | ^ +Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:37:52: + + 37 | double precision a(6),axs(3,3),eig(3),conv2MHz + | ^ +note: 'conv2mhz' was declared here hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -26859,36 +26929,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_diag.F... -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:569:43: - - 569 | & skew*conv2MHz, - | ^ -Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:37:52: - - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^ -note: 'conv2mhz' was declared here Compiling hnd_spinspin.F... hnd_spinspin.F:299:54: @@ -26902,23 +26942,6 @@ Compiling hnd_psoten.F... Compiling hnd_dsoten.F... Compiling prop_atom.F... -Compiling aoresponse_driver.F... -aoresponse_driver.F:215:21: - - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: - - 704 | if (.not.ga_destroy(g_temp)) call - | 2 -...... - 942 | if (.not.ga_destroy(g_vectors)) call - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hnd_gshift_zora.F:5203:72: 5203 | par_arr(8,iy,ix)=val_ov_1e*coeffpol*ppt*(-0.25d0) @@ -26969,15 +26992,6 @@ 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, | ^ note: 'val_ov_nojk' was declared here -Compiling aoresponse_driver_new.F... -aoresponse_driver_new.F:256:21: - - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -26988,6 +27002,7 @@ 2058 | & l_xyz,k_xyz ! dummy variables | ^ note: 'k_xyz' was declared here +Compiling aoresponse_driver.F... hnd_gshift_zora.F:4939:72: 4939 | & natoms,oskel) @@ -26998,6 +27013,31 @@ 4881 | & l_xyz,k_xyz ! dummy variables | ^ note: 'k_xyz' was declared here +aoresponse_driver.F:215:21: + + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 215 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +aoresponse_driver.F:942:26: + + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 942 | if (.not.ga_destroy(g_vectors)) call + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling aoresponse_driver_new.F... +aoresponse_driver_new.F:256:21: + + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling int_mpole_1ega.F... Compiling aoresponse.F... aoresponse.F:636:58: @@ -27254,6 +27294,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling prop_moldenfile.F... Compiling prop_grid.F... +Compiling prop_polfromsos.F... prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -27262,7 +27303,6 @@ 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling prop_polfromsos.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/property' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libproperty.lock @@ -27412,6 +27452,7 @@ 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling grad_hnd_cos.F... cosmo_charges.F:346:72: 346 | do i = 1, ndens @@ -27422,7 +27463,6 @@ 263 | integer ndens,nvirt(2) | ^ note: 'ndens' declared here -Compiling grad_hnd_cos.F... grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -27452,6 +27492,7 @@ 129 | double precision dE, qfac, fact, dx, dy, dz, rr | ^ note: 'fact' was declared here +Compiling hnd_coschg.F... hnd_cosmo_lib.F:897:55: 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -27460,7 +27501,6 @@ 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(8)). -Compiling hnd_coschg.F... hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -27501,6 +27541,7 @@ 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) +Compiling cosmo_thomson.F... hnd_cosmo_lib.F:612:32: 612 | $ iangleb.lt.1.and.fibonacci.lt.1) then @@ -27521,7 +27562,6 @@ 433 | double precision ratm_real,dij,dum,cavdsp,pi,zetai,zetaii | ^ note: 'zetai' was declared here -Compiling cosmo_thomson.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/solvation' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/solvation' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libsolvation.lock @@ -29030,7 +29070,6 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/C3dB' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/C3dB' Compiling C3dB-new.F... -Compiling c_trans.F... C3dB-new.F:841:61: 828 | call Parallel_shared_vector_zero(.true.,2*nfft3d_map(nb),A) @@ -29079,6 +29118,7 @@ 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 c_trans.F... Compiling C3dB_pfft.F... Compiling C3dB-mpi.F... C3dB-mpi.F:688:24: @@ -29635,6 +29675,7 @@ 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_check_header.F... control.F:4968:26: 4968 | > dbl_mb(kvs(1))) @@ -29771,7 +29812,6 @@ 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(8)/REAL(8)). -Compiling rho_check_header.F... rho_check_header.F:58:25: 57 | call iread(4,version,1) @@ -30013,6 +30053,7 @@ Compiling ion.F... Compiling katm_list.F... Compiling fcoord.f... +Compiling seperate_molpsp.F... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -30056,7 +30097,6 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling shake_chain.F... -Compiling seperate_molpsp.F... seperate_molpsp.F:199:72: 199 | do i=1,nion3 @@ -30127,8 +30167,8 @@ 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -Compiling shake_chain2.F... Compiling seperate_pointcharge.F... +Compiling shake_chain2.F... seperate_pointcharge.F:210:72: 210 | do i=1,nion3 @@ -30199,18 +30239,18 @@ 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -Compiling shake_chain3.F... Compiling ion_scaling_atoms.F... +Compiling shake_chain3.F... Compiling shake_bonddiff.F... Compiling shake_analysis.F... Compiling molecular.F... Compiling pspw_molecule.c... -Compiling pspw_atom.c... ion.F:1951:40: 1951 | integer function ion_rion_indx_ptr(indx) | ^ Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] +Compiling pspw_atom.c... Compiling pspw_bond.c... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/ion/shake' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/ion/shake' @@ -30286,6 +30326,10 @@ 90 | double r0,xx; | ^~ Compiling carter_parse.c... +pspsolve.c: In function 'pspsolve_': +pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; @@ -30347,10 +30391,6 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -pspsolve.c: In function 'pspsolve_': -pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ Compiling qmmm_parse.c... qmmm_parse.c: In function 'qmmm_parse_': qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] @@ -30562,10 +30602,6 @@ | ^~~~~~~~~~~ Compiling hamann.c... Compiling troullier.c... -troullier.c: In function 'solve_Troullier': -troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 191 | double al,amesh,rmax,Zion; - | ^~~~~ hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); @@ -30573,6 +30609,10 @@ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ +troullier.c: In function 'solve_Troullier': +troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 191 | double al,amesh,rmax,Zion; + | ^~~~~ Compiling xpansion.c... Compiling gaussj.c... gaussj.c: In function 'gaussj': @@ -30898,7 +30938,6 @@ paw_potential.c:647:9: note: call to 'fclose' here 647 | fclose(fp); | ^~~~~~~~~~ -Compiling paw_dirac_exchange.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]); @@ -30919,6 +30958,7 @@ 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_dirac_exchange.c... Compiling paw_vosko.c... Compiling paw_hartree.c... Compiling paw_core.c... @@ -30962,8 +31002,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities' Making all in paw_utilities make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_scratch.F... Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... @@ -30971,7 +31011,6 @@ Compiling nwpw_interp.F... Compiling kerker_G.F... Compiling cpmd_properties.F... -Compiling nwpw_gaunt.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -30981,10 +31020,19 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling nwpw_rdf.F... -Compiling nwpw_compcharge.F... +Compiling nwpw_gaunt.F... Compiling pair_dist.F... -Compiling nwpw_gintegrals3.F... +Compiling nwpw_compcharge.F... Compiling pair_dist2.F... +Compiling nwpw_gintegrals3.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_xc.F... nwpw_compcharge.F:1606:55: @@ -31007,24 +31055,22 @@ 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_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_vosko.F... Compiling auto_corr.F... -Compiling nwpw_gga.F... +Compiling nwpw_vosko.F... Compiling generate_unfolded_xyz.F... -Compiling nwpw_SpecialKummer.F... Compiling matrix.f... -Compiling nwpw_GaussBessel.F... +Compiling nwpw_gga.F... +Compiling nwpw_SpecialKummer.F... Compiling simp.F... -Compiling nwpw_WGaussian.F... +Compiling nwpw_GaussBessel.F... Compiling is_sORd.F... +Compiling nwpw_WGaussian.F... +Compiling psi_filefind.F... +Compiling nwpw_gauss_weights.F... +Compiling v_psi_filefind.F... +Compiling getfilling.F... +Compiling CIF_write.F... +Compiling densityofstates.F... nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -31055,16 +31101,22 @@ 1136 | integer Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling psi_filefind.F... -Compiling nwpw_gauss_weights.F... -Compiling v_psi_filefind.F... -Compiling getfilling.F... -Compiling CIF_write.F... -Compiling densityofstates.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... Compiling cellgeometry.F... +Compiling cpsi_data.F... +cpsi_data.F:529:36: + + 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) + | 2 +...... + 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling psi_data.F... +Compiling butter.F... +Compiling print_elapsed_time.F... nwpw_compcharge.F:4476:72: 4476 | > dbl_mb(tmp(1))) @@ -31095,7 +31147,7 @@ 4373 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling cpsi_data.F... +Compiling log_integrate.F... nwpw_compcharge.F:4728:72: 4728 | > dbl_mb(tmp(1))) @@ -31126,16 +31178,7 @@ 4644 | integer indx,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here -cpsi_data.F:529:36: - - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 2 -...... - 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling psi_data.F... -Compiling butter.F... +Compiling nwpw_parse.F... nwpw_compcharge.F:5438:72: 5438 | call Pack_tt_idot(0,dbl_mb(Gx),dbl_mb(gvtmp(1)),e1x) @@ -31166,12 +31209,8 @@ 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling print_elapsed_time.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling log_integrate.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling analysis_expansion_coef.F... analysis_expansion_coef.F:70:49: @@ -31181,6 +31220,7 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... @@ -31193,12 +31233,6 @@ 250 | int sock = 0, valread; | ^~~~~~~ Compiling nwpw_expression.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwpwlib.a nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o -echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwpwlib.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -31246,9 +31280,14 @@ Compiling BA_memory.F... Compiling btdb.F... Compiling beom.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwpwlib.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwpwlib.a nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o +echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwpwlib.a +/build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwpwlib.a +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling task_paulsmatrix.F... Compiling nwpw_cosmo.F... -Compiling nwpw_born.F... nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -31313,6 +31352,7 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling nwpw_born.F... nwpw_born.F:156:60: 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) @@ -33106,8 +33146,6 @@ Compiling nwpwxc_x_scan.F... ./build_dftd3a.sh Compiling nwpwxc_c_scan.F... -using existing dftd3.tgz -patching file nwpwxc_vdw3a.F nwpwxc_vdw3c.F:1082:53: 1082 | real*8, allocatable,dimension(:,:,:,:) :: drij !d(E)/d(r_ij) derivative wrt. dist. iat-jat @@ -33116,6 +33154,8 @@ nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[2].stride' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[3].stride' may be used uninitialized [-Wmaybe-uninitialized] +using existing dftd3.tgz +patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3a.F:1785:41: @@ -33205,24 +33245,24 @@ 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3a.F:1966:72: +nwpwxc_vdw3c.F:2723:72: - 1966 | edisp=-(e6+e8) + 2723 | edisp=-(e6+e8) | ^ Warning: 'e6' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3a.F:1849:24: +nwpwxc_vdw3c.F:2581:24: - 1849 | real*8 cn(n),i6,e6,e8,e10,edisp + 2581 | real*8 cn(n),i6,e6,e8,e10,edisp | ^ note: 'e6' was declared here -nwpwxc_vdw3c.F:2723:72: +nwpwxc_vdw3a.F:1966:72: - 2723 | edisp=-(e6+e8) + 1966 | edisp=-(e6+e8) | ^ Warning: 'e6' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:2581:24: +nwpwxc_vdw3a.F:1849:24: - 2581 | real*8 cn(n),i6,e6,e8,e10,edisp + 1849 | real*8 cn(n),i6,e6,e8,e10,edisp | ^ note: 'e6' was declared here nwpwxc_vdw3a.F:395:19: @@ -33335,7 +33375,6 @@ 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling psi_read.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -33595,6 +33634,7 @@ 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_read.F... psi_read.F:93:25: 92 | call iread(5,version,1) @@ -33722,7 +33762,6 @@ 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.F:10902:72: 10902 | return @@ -33733,6 +33772,7 @@ 10847 | logical function psi_2epsi_gradients(gn) | ^ note: '__result_psi_2epsi_gradients' was declared here +Compiling psi_write.F... psi_write.F:105:26: 104 | call iwrite(6,version,1) @@ -33869,6 +33909,11 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_new.F... +psi.F:2954:27: + + 2954 | real*8 ehfx,phfx,Eion + | ^ +Warning: 'eion' may be used uninitialized [-Wmaybe-uninitialized] psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -33877,18 +33922,13 @@ 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -psi.F:2954:27: - - 2954 | real*8 ehfx,phfx,Eion - | ^ -Warning: 'eion' may be used uninitialized [-Wmaybe-uninitialized] Compiling v_psi_new.F... -Compiling psi_history.F... psi.F:2514:27: 2514 | real*8 ehfx,phfx,Eion | ^ Warning: 'eion' may be used uninitialized [-Wmaybe-uninitialized] +Compiling psi_history.F... Compiling psi_write_filename.F... psi_write_filename.F:92:26: @@ -34324,6 +34364,7 @@ | ^ note: 'xfn' declared here Compiling v_bwexc_euv.F... +Compiling nwpw_meta_gga.F... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -34344,7 +34385,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfn' declared here -Compiling nwpw_meta_gga.F... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -34363,8 +34403,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pbe96.f... Compiling pbesol.f... -Compiling vdw-DF.F... Compiling revpbe.f... +Compiling blyp.f... +Compiling vdw-DF.F... vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) @@ -34383,16 +34424,15 @@ 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 blyp.f... -Compiling vdw_DF_kernel.F... -Compiling vdw_DF_get_qmesh_filename.F... Compiling b3lyp.F... +Compiling vdw_DF_kernel.F... Compiling bnl2007_x.F... -make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +Compiling vdw_DF_get_qmesh_filename.F... Compiling hsepbe.F... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling beef_gga.f... +make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling pw92c.f... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling vs98.f... Compiling tpss03.f... Compiling scan.f... @@ -34402,13 +34442,13 @@ Compiling pbe96c.f... Compiling m06.f... Compiling m06-l.f... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libpspw.a /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libpspw.a make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libpspw.a v_bwexc_all.o v_exc.o v_dirac.o v_mexc.o v_bwexc.o v_bwexc_euv.o nwpw_meta_gga.o pbe96.o pbesol.o revpbe.o blyp.o b3lyp.o bnl2007_x.o hsepbe.o beef_gga.o pw92c.o vs98.o tpss03.o scan.o r2scan.o pw91c.o pbe96x.o pbe96c.o m06.o m06-l.o @@ -35362,36 +35402,6 @@ 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here -psp_U.F:394:72: - - 394 | > dbl_mb(asum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: - - 200 | integer G(3),npack1,nion,nu - | ^ -note: 'g[0]' was declared here -psp_U.F:396:72: - - 396 | > dbl_mb(asum(1)+1+3*(n-1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: - - 200 | integer G(3),npack1,nion,nu - | ^ -note: 'g[1]' was declared here -psp_U.F:398:72: - - 398 | > dbl_mb(asum(1)+2+3*(n-1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: - - 200 | integer G(3),npack1,nion,nu - | ^ -note: 'g[2]' was declared here psp.F:2033:72: 2033 | > dbl_mb(xtmp(1)),fion(1,ii)) @@ -35422,6 +35432,36 @@ 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here +psp_U.F:394:72: + + 394 | > dbl_mb(asum(1)+3*(n-1))) + | ^ +Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:18: + + 200 | integer G(3),npack1,nion,nu + | ^ +note: 'g[0]' was declared here +psp_U.F:396:72: + + 396 | > dbl_mb(asum(1)+1+3*(n-1))) + | ^ +Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:18: + + 200 | integer G(3),npack1,nion,nu + | ^ +note: 'g[1]' was declared here +psp_U.F:398:72: + + 398 | > dbl_mb(asum(1)+2+3*(n-1))) + | ^ +Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:200:18: + + 200 | integer G(3),npack1,nion,nu + | ^ +note: 'g[2]' was declared here psp.F:3537:72: 3537 | > dbl_mb(sum(1))) @@ -37311,7 +37351,6 @@ 75 | integer opt_algorithm | ^ note: 'opt_algorithm' was declared here -Compiling cgsd_energy.F... cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -37322,6 +37361,7 @@ 81 | integer vcount,geom1,frac1(2),nion1 | ^ note: 'frac1[0]' was declared here +Compiling cgsd_energy.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -37521,8 +37561,8 @@ | ^ note: 'g[2]' was declared here Compiling util_sorteps.F... -Compiling pspw_atom_Efield_grad.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/analysis' +Compiling pspw_atom_Efield_grad.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/analysis/APC' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libpspw.lock @@ -37687,8 +37727,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/qmmm' Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -37763,14 +37803,6 @@ 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(8)). pspw_qmmm.F:106:46: 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. @@ -37779,6 +37811,14 @@ 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(8)). +pspw_2qmmm.F:78:46: + + 60 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nfrag)) nfrag = 0 + | 2 +...... + 78 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling pspw_springs.F... Compiling pspw_LJ.F... pspw_LJ.F:99:59: @@ -38996,7 +39036,6 @@ 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_electron.F... paw_psi2.F:189:72: 189 | > dcpl_mb(t(1))) @@ -39007,6 +39046,8 @@ 115 | real*8 e0,eold,percent_error,error0,de0,lmbda_r0,lmbda_r1 | ^ note: 'lmbda_r0' was declared here +Compiling paw_electron.F... +Compiling paw_geodesic.F... paw_electron.F:1266:30: 431 | > dcpl_mb(tmp2(1))) @@ -39119,7 +39160,6 @@ 1511 | call ycopy(4*nfft3d,dbl_mb(vall(1)),1,vall_out,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling paw_geodesic.F... paw_geodesic.F:315:20: 315 | > dbl_mb( Vt(1)+shift2),n, @@ -39845,6 +39885,21 @@ 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +band_cpmd.F:89:46: + + 89 | integer icount,it_in,it_out,icount_shift + | ^ +Warning: 'icount_shift' may be used uninitialized [-Wmaybe-uninitialized] +band_cpmd.F:1061:72: + + 1061 | call print_elapsed_time(icount*it_in*dt) + | ^ +Warning: 'dt' may be used uninitialized [-Wmaybe-uninitialized] +band_cpmd.F:85:22: + + 85 | real*8 EV,pi,dt,a,b,c,alpha,beta,gamma + | ^ +note: 'dt' was declared here band_inner_loop_md.F:516:17: 516 | if (np.gt.1) call Parallel_SumAll(eke) @@ -39865,21 +39920,6 @@ 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq | ^ note: 'np' declared here -band_cpmd.F:89:46: - - 89 | integer icount,it_in,it_out,icount_shift - | ^ -Warning: 'icount_shift' may be used uninitialized [-Wmaybe-uninitialized] -band_cpmd.F:1061:72: - - 1061 | call print_elapsed_time(icount*it_in*dt) - | ^ -Warning: 'dt' may be used uninitialized [-Wmaybe-uninitialized] -band_cpmd.F:85:22: - - 85 | real*8 EV,pi,dt,a,b,c,alpha,beta,gamma - | ^ -note: 'dt' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/cpsd' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libband.lock @@ -40630,6 +40670,7 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/lib/cpsp' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/lib/cpsp' Compiling cpsp.F... +Compiling cpsp_relativistic.F... cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -40782,7 +40823,6 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling cpsp_relativistic.F... cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -40892,7 +40932,6 @@ 650 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[2]' was declared here -Compiling c_semicore.F... cpsp.F:734:72: 734 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -40938,6 +40977,7 @@ 643 | integer occ_tag,occ_shift,occ1_shift | ^ note: 'occ1_shift' was declared here +Compiling c_semicore.F... c_semicore.F:459:32: 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) @@ -40946,12 +40986,12 @@ 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling c_semicore_force.F... cpsp_stress.F:249:56: 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift | ^ Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] +Compiling c_semicore_force.F... cpsp.F:1104:72: 1104 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -41098,30 +41138,6 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/lib/electron' Compiling c_electron.F... Compiling cpsi_H.F... -cpsi_H.F:173:31: - - 173 | > dbl_mb(Hpsi_shift)) - | 1 -...... - 454 | > Horb_k) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsi_H.F:326:29: - - 148 | > call C3dB_bb_Sum2(1,dbl_mb(Hpsir_shift),dcpl_mb(vpsi(1))) - | 2 -...... - 326 | > call C3dB_bb_Sum2(1,dcpl_mb(Horb_r(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi_H.F:553:31: - - 437 | > orb_r, - | 2 -...... - 553 | > dbl_mb(psi_shift), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). c_electron.F:1893:25: 1765 | call Cram_c_Copy(nb,dbl_mb(shiftk),dbl_mb(shiftr)) @@ -41230,6 +41246,30 @@ 2111 | call ycopy(4*nfft3d,dcpl_mb(vall(1)),1,vall_out,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsi_H.F:173:31: + + 173 | > dbl_mb(Hpsi_shift)) + | 1 +...... + 454 | > Horb_k) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +cpsi_H.F:326:29: + + 148 | > call C3dB_bb_Sum2(1,dbl_mb(Hpsir_shift),dcpl_mb(vpsi(1))) + | 2 +...... + 326 | > call C3dB_bb_Sum2(1,dcpl_mb(Horb_r(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsi_H.F:553:31: + + 437 | > orb_r, + | 2 +...... + 553 | > dbl_mb(psi_shift), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsi_H.F:154:72: 154 | if (dohfx) Hpsir_shift = Hpsir_shift + nshift1 @@ -41296,7 +41336,6 @@ 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^ note: 'denergy' was declared here -Compiling cpsi_lmbda.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -41326,6 +41365,7 @@ 4325 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling cpsi_lmbda.F... Compiling cpsi_lmbda2.F... cpsi_lmbda2.F:79:72: @@ -42057,6 +42097,7 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/analysis/APC' Compiling band_analysis.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -42081,7 +42122,6 @@ 333 | call K1dB_Vector_SumAll(2*36*nion*nemax,dcpl_mb(a(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/analysis/APC' Compiling orb_pop_borb.F... band_analysis.F:341:63: @@ -42103,9 +42143,9 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling band_atom_Efield.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/analysis' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/analysis/APC' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libband.a @@ -42160,6 +42200,7 @@ 517 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ofpw_cgsd_energy.F... ofpw_minimizer.F:508:72: 508 | > 3*nion,dbl_mb(fion(1))) @@ -42170,7 +42211,6 @@ 63 | integer i,k,ia,nion,minimizer,mapping,mapping1d | ^ note: 'nion' was declared here -Compiling ofpw_cgsd_energy.F... ofpw_cgsd_energy.F:156:34: 156 | if ((deltae.lt.tole).and. @@ -43547,7 +43587,6 @@ Compiling md_main.F... Compiling md_finish.F... Compiling prp_init.F... -Compiling prp_main.F... md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) @@ -43648,6 +43687,7 @@ 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 prp_main.F... md_start.F:319:72: 319 | root=filnam(1:ibl)//gid @@ -43679,6 +43719,7 @@ Compiling cf_hopping.F... Compiling cf_induce.F... Compiling cf_init.F... +Compiling cf_list.F... cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -43703,6 +43744,9 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_main.F... +Compiling cf_pairs.F... +Compiling cf_pbc.F... cf_init.F:2133:72: 2133 | rlam(1)=one-rlam(1) @@ -43733,14 +43777,18 @@ 2109 | real*8 tlam(3),rlam(3),slam(3) | ^ note: 'rlam' declared here -cf_f.fh:1984:72: +Compiling cf_rdgeom.F... +cf_rdgeom.F:162:28: - 1984 | qsa2(i)=chg(isq2(i),1,lseq(isgm(i))) - | ^ -Warning: 'MEM[(integer(kind=8)[0:D.7849] *)_2236][_34]' may be used uninitialized [-Wmaybe-uninitialized] -Compiling cf_list.F... -Compiling cf_main.F... -Compiling cf_pairs.F... + 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) + | 2 +...... + 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling cf_shake.F... +Compiling cf_grid.F... +Compiling cf_rdtop.F... cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -43877,19 +43925,6 @@ 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_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(8)). -Compiling cf_shake.F... -Compiling cf_grid.F... -Compiling cf_rdtop.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -43942,6 +43977,11 @@ 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_f.fh:1984:72: + + 1984 | qsa2(i)=chg(isq2(i),1,lseq(isgm(i))) + | ^ +Warning: 'MEM[(integer(kind=8)[0:D.7849] *)_2236][_34]' may be used uninitialized [-Wmaybe-uninitialized] cf_f.fh:4662:9: 4662 | if(isrx.eq.999) then @@ -44365,7 +44405,6 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/qmmm' Compiling qmmm.F... Compiling task_qmmm_gradient.F... -Compiling mm_interface.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -44390,6 +44429,7 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling mm_interface.F... Compiling qmmm_link.F... Compiling qmmm_data.F... qmmm_data.F:111:72: @@ -44455,15 +44495,6 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling qmmm_check_forces.F... -qmmm_check_forces.F:100:56: - - 47 | > mt_int,1,nregion)) - | 2 -...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmmm_bq.F... task_qmmm_energy.F:1671:72: 1671 | if(nregion.eq.0) return @@ -44474,6 +44505,15 @@ 1524 | function task_qmmm_energy_pes(irtdb) | ^ note: '__result_task_qmmm_energy_pes' was declared here +qmmm_check_forces.F:100:56: + + 47 | > mt_int,1,nregion)) + | 2 +...... + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_bq.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -44482,7 +44522,6 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_esp.F... task_qmmm_energy.F:1420:72: 1420 | if(nregion.eq.0) return @@ -44493,6 +44532,7 @@ 1273 | function task_qmmm_energy_pes0(irtdb) | ^ note: '__result_task_qmmm_energy_pes' was declared here +Compiling qmmm_esp.F... Compiling qmmm_cons.F... qmmm_esp.F:182:36: @@ -44521,6 +44561,15 @@ 272 | logical ofile | ^ note: 'ofile' was declared here +qmmm_cons.F:230:28: + + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 +...... + 230 | + mt_int,nr,int_mb(i_ires))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling qmmm_bq_data.F... qmmm_esp.F:436:19: 436 | if(ofile.and.ga_nodeid().eq.0) then @@ -44531,14 +44580,6 @@ 388 | logical ofile | ^ note: 'ofile' was declared here -qmmm_cons.F:230:28: - - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 -...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_cons.F:385:72: 385 | log_mb(i_maps+i-1) = flag @@ -44549,42 +44590,7 @@ 338 | logical flag | ^ note: 'flag' was declared here -Compiling qmmm_bq_data.F... Compiling task_qmmm_optimize.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(8)/LOGICAL(8)). -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(8)/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(8)). -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) qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -44613,6 +44619,27 @@ 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(8)/LOGICAL(8)). +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(8)/CHARACTER(*)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -44623,7 +44650,19 @@ 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_dynamics.F... +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(8)). +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) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -44749,6 +44788,7 @@ 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_dynamics.F... task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -44789,12 +44829,20 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmmm_output.F... task_qmmm_dynamics.F:152:21: 152 | logical status | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling qmmm_output.F... +qmmm_output.F:70:43: + + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +...... + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_qmmm_optimize.F:654:21: 654 | logical status @@ -44810,15 +44858,29 @@ 365 | logical status | ^ note: 'status' was declared here -qmmm_output.F:70:43: +Compiling mm_utils.F... +Compiling qmmm_input.F... +qmmm_input.F:550:44: - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 ...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling mm_utils.F... + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_input.F:627:28: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +...... + 831 | 998 call errquit(pname//'no token found '//token,0, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). +qmmm_input.F:627:72: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) mm_interface.F:2716:35: 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') @@ -44851,28 +44913,6 @@ 3967 | > ns, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmmm_input.F... -qmmm_input.F:550:44: - - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 -...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_input.F:627:28: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -...... - 831 | 998 call errquit(pname//'no token found '//token,0, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). -qmmm_input.F:627:72: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) Compiling qmmm_pes.F... qmmm_pes.F:112:28: @@ -44922,26 +44962,6 @@ 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) -mm_interface.F:1685:11: - - 1685 | if(int_mb(psl+i-1).eq.ai(j)) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -mm_interface.F:1669:17: - - 1669 | integer i,j - | ^ -note: 'j' was declared here -mm_interface.F:1726:11: - - 1726 | if(int_mb(psl+i-1).eq.ai(j)) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -mm_interface.F:1710:17: - - 1710 | integer i,j - | ^ -note: 'j' was declared here task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -44976,6 +44996,11 @@ 22 | logical ostatus | ^ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_abc.F:457:21: + + 457 | logical ostatus + | ^ +Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_fep.F:828:72: 828 | tsum = taver*ns @@ -44996,11 +45021,26 @@ 786 | integer in,nf,nf0 | ^ note: 'nf0' was declared here -task_qmmm_abc.F:457:21: +mm_interface.F:1685:11: - 457 | logical ostatus - | ^ -Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] + 1685 | if(int_mb(psl+i-1).eq.ai(j)) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +mm_interface.F:1669:17: + + 1669 | integer i,j + | ^ +note: 'j' was declared here +mm_interface.F:1726:11: + + 1726 | if(int_mb(psl+i-1).eq.ai(j)) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +mm_interface.F:1710:17: + + 1710 | integer i,j + | ^ +note: 'j' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/qmmm' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libqmmm.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libqmmm.a qmmm.o task_qmmm_gradient.o mm_interface.o qmmm_link.o qmmm_data.o qmmm_lbfgsb.o qmmm_utils.o task_qmmm_energy.o qmmm_main.o qmmm_check_forces.o qmmm_bq.o qmmm_esp.o qmmm_cons.o qmmm_geom.o qmmm_bq_data.o task_qmmm_optimize.o task_qmmm_dynamics.o qmmm_output.o mm_utils.o qmmm_input.o qmmm_pes.o qmmm_property.o task_qmmm_fep.o task_qmmm_abc.o @@ -45382,14 +45422,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tce_energy.F... 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(8)). tce_init.F:1195:10: 1195 | if (rohf) nmo(2) = nmo(1) @@ -45400,6 +45432,14 @@ 48 | logical rohf | ^ note: 'rohf' was declared here +tce_energy_fragment.F:70:56: + + 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) + | 2 +...... + 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce' Making all in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/include' @@ -45419,8 +45459,8 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/include' Compiling tce_tile.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/include' tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -45431,9 +45471,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_ao1e.F... Compiling tce_mo1e.F... -Compiling tce_ao2e.F... -Compiling tce_filename.F... -Compiling createfile.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -45444,7 +45481,14 @@ 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_ao2e.F... +Compiling tce_filename.F... +Compiling createfile.F... Compiling deletefile.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -45456,10 +45500,6 @@ | ^ note: 'j' was declared here Compiling reconcilefile.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' Compiling dratoga.F... Compiling gatodra.F... Compiling gatoeaf.F... @@ -45481,65 +45521,68 @@ | ^ note: 'j' was declared here Compiling add_block.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' +Compiling tce_tidy.F... add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_tidy.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' Compiling sf_test.F... Compiling hbar.F... Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... +Compiling tce_diis.F... Compiling tce_guess_t1.F... +Compiling tce_diis_init.F... Compiling tce_guess_t2.F... -Compiling tce_diis.F... +Compiling tce_diis_switch.F... Compiling tce_zero.F... -Compiling tce_diis_init.F... +Compiling tce_diis_tidy.F... Compiling tce_print_x1.F... -Compiling tce_diis_switch.F... +Compiling tce_jacobi_t1.F... Compiling tce_print_x2.F... -Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t2.F... Compiling tce_residual_t1.F... -Compiling tce_jacobi_t1.F... +Compiling tce_jacobi_t3.F... Compiling tce_residual_t2.F... -Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t4.F... Compiling tce_residual_t3.F... -Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_l1.F... Compiling tce_residual_t4.F... -Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l2.F... Compiling ma_pack.F... -Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l3.F... Compiling sf_print.F... -Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l4.F... Compiling ma_print_compact.F... -Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_x1.F... Compiling ma_scale.F... -Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x2.F... Compiling copyfile.F... -Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x3.F... Compiling ddotfile.F... -Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x4.F... Compiling daxfile.F... -Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_y1.F... Compiling daxpyfile.F... -Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y2.F... Compiling dscalfile.F... -Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y3.F... Compiling tce_aod1.F... -Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y4.F... Compiling tce_nud1.F... -Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_t3a.F... Compiling tce_mod1.F... -Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_x3a.F... Compiling tce_mod1_offset.F... -Compiling tce_jacobi_t3a.F... +Compiling t2_2_y2.F... Compiling sym_abelian_axis.F... -Compiling tce_jacobi_x3a.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' Compiling tce_mod1_new.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -45548,18 +45591,13 @@ 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 t2_2_y2.F... Compiling tce_mod1_offset_new.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' Compiling tce_eom_init.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... -Compiling tce_t3_offset.F... -Compiling tce_t4_offset.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.a @@ -45569,27 +45607,31 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' Making all in diis2 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis2' +Compiling tce_t3_offset.F... +Compiling tce_t4_offset.F... Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis2' Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis2' Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... Compiling put_hash_block.F... +Compiling tce_diis2.F... Compiling add_hash_block.F... +Compiling tce_jacobi_tr1.F... Compiling tce_residual_t3a.F... -Compiling tce_diis2.F... +Compiling tce_jacobi_tr2.F... Compiling tce_t3a_offset.F... -Compiling tce_jacobi_tr1.F... +Compiling tce_jacobi_tr3.F... Compiling tce_x3a_offset.F... -Compiling tce_jacobi_tr2.F... +Compiling tce_jacobi_tr4.F... Compiling tce_cholesky.F... tce_cholesky.F:58:53: @@ -45599,17 +45641,16 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_lr1.F... Compiling tce_ao2e_cholesky.F... -Compiling tce_jacobi_tr4.F... +Compiling tce_jacobi_lr2.F... Compiling tce_ao2e_cholesky_2d.F... -Compiling tce_jacobi_lr1.F... +Compiling tce_jacobi_lr3.F... Compiling tce_ao2e_cholesky_4d.F... -Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_lr4.F... Compiling e2_offset_2_offset.F... -Compiling tce_jacobi_lr3.F... Compiling get_block_ind.F... -Compiling tce_jacobi_lr4.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis2' Compiling get_block_ind_sf.F... get_block_ind.F:200:72: @@ -45671,10 +45712,9 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis2' Compiling tce_hash_ind.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis2' Compiling tce_mo2e_offset_intorb.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis2' get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -45787,7 +45827,6 @@ | ^ note: 'size_last' was declared here Compiling tce_mo2e_trans.F... -Compiling atpart_nalength.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -45838,10 +45877,10 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here +Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... -Compiling tce_restart.F... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -45860,7 +45899,7 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis2' Making all in gradients make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/gradients' -Compiling tce_restart_triples.F... +Compiling tce_restart.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -45871,19 +45910,22 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_restart_triples.F... Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... Compiling tce_dens_hp_offset.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/gradients' Compiling tce_dens_pp_offset.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/gradients' Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... Compiling ao_rdm_write.F... -Compiling tce_gradient.F... Compiling tce_prop_start.F... +Compiling tce_property.F... +Compiling tce_gradient.F... +Compiling tce_diagnose_t1.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -45901,17 +45943,12 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_energy.F... -Compiling tce_property.F... -Compiling ccsd_left.F... -Compiling tce_diagnose_t1.F... -Compiling ccsd_gradient.F... Compiling tce_fourindex_driver.F... -Compiling ccsd_1pdm_hh_mo.F... +Compiling ccsd_left.F... Compiling tce_fock_create.F... -Compiling ccsd_1pdm_pp_mo.F... +Compiling ccsd_gradient.F... Compiling tce_multipole_create.F... -Compiling ccsd_1pdm_hp_mo.F... -Compiling ccsd_1pdm_ph_mo.F... +Compiling ccsd_1pdm_hh_mo.F... Compiling tce_reference_check.F... tce_reference_check.F:43:53: @@ -45921,117 +45958,116 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_2pdm_hhhh_mo.F... +Compiling ccsd_1pdm_pp_mo.F... Compiling tce_fourindex_cleanup.F... -Compiling ccsd_2pdm_hhhp_mo.F... +Compiling ccsd_1pdm_hp_mo.F... Compiling tce_fock_destroy.F... -Compiling ccsd_2pdm_hhpp_mo.F... +Compiling ccsd_1pdm_ph_mo.F... Compiling tce_multipole_destroy.F... -Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hhhh_mo.F... Compiling tce_create_t1.F... -Compiling ccsd_2pdm_hphp_mo.F... +Compiling ccsd_2pdm_hhhp_mo.F... Compiling tce_create_t2.F... -Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... Compiling tce_create_t3.F... -Compiling ccsd_2pdm_pphh_mo.F... +Compiling ccsd_2pdm_hphh_mo.F... Compiling tce_create_t4.F... -Compiling ccsd_2pdm_pphp_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling tce_create_x1.F... -Compiling ccsd_2pdm_pppp_mo.F... +Compiling ccsd_2pdm_hppp_mo.F... Compiling tce_create_x2.F... -Compiling zvec_x_a_a.F... +Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_create_x3.F... -Compiling zvec_x_a_b_a.F... +Compiling ccsd_2pdm_pphp_mo.F... Compiling tce_create_x4.F... -Compiling zvec_x_a_b_b.F... +Compiling ccsd_2pdm_pppp_mo.F... Compiling tce_create_y1.F... -Compiling zvec_x_a_c_a.F... +Compiling zvec_x_a_a.F... Compiling tce_create_y2.F... -Compiling zvec_x_a_c_b.F... +Compiling zvec_x_a_b_a.F... Compiling tce_create_y3.F... -Compiling zvec_x_a_d.F... +Compiling zvec_x_a_b_b.F... Compiling tce_create_y4.F... -Compiling zvec_x_a_e_a.F... +Compiling zvec_x_a_c_a.F... Compiling tce_clone_x1.F... -Compiling zvec_x_a_e_b.F... +Compiling zvec_x_a_c_b.F... Compiling tce_clone_x2.F... -Compiling zvec_x_a_f_a.F... +Compiling zvec_x_a_d.F... Compiling tce_clone_x3.F... -Compiling zvec_x_a_f_b.F... +Compiling zvec_x_a_e_a.F... Compiling tce_clone_x4.F... -Compiling zvec_x_b_a_a.F... +Compiling zvec_x_a_e_b.F... Compiling tce_clone_y1.F... -Compiling zvec_x_b_a_b.F... +Compiling zvec_x_a_f_a.F... Compiling tce_clone_y2.F... -Compiling zvec_x_b_b_a.F... +Compiling zvec_x_a_f_b.F... Compiling tce_clone_y3.F... -Compiling zvec_x_b_b_b.F... +Compiling zvec_x_b_a_a.F... Compiling tce_clone_y4.F... -Compiling zvec_x_b_c.F... +Compiling zvec_x_b_a_b.F... Compiling tce_t1_offset_new.F... -Compiling zvec_x_b_d_a.F... +Compiling zvec_x_b_b_a.F... Compiling tce_t2_offset_new.F... -Compiling zvec_x_b_d_b.F... -Compiling zvec_x_b_e_a.F... +Compiling zvec_x_b_b_b.F... Compiling tce_t3_offset_new.F... -Compiling zvec_x_b_e_b.F... +Compiling zvec_x_b_c.F... Compiling tce_t4_offset_new.F... -Compiling zvec_x_b_f.F... +Compiling zvec_x_b_d_a.F... Compiling tce_x1_offset_new.F... +Compiling zvec_x_b_d_b.F... Compiling tce_x2_offset_new.F... -Compiling zvec_x_c_a.F... +Compiling zvec_x_b_e_a.F... Compiling tce_x3_offset_new.F... -Compiling zvec_x_c_b.F... +Compiling zvec_x_b_e_b.F... Compiling tce_x4_offset_new.F... -Compiling ccsd_zvec.F... +Compiling zvec_x_b_f.F... Compiling tce_y1_offset_new.F... -Compiling wdm_hh_mo_a.F... +Compiling zvec_x_c_a.F... Compiling tce_y2_offset_new.F... -Compiling wdm_hh_mo_b_a_a.F... +Compiling zvec_x_c_b.F... Compiling tce_y3_offset_new.F... -Compiling wdm_hh_mo_b_a_b.F... +Compiling ccsd_zvec.F... Compiling tce_y4_offset_new.F... -Compiling wdm_hh_mo_b_b_a.F... +Compiling wdm_hh_mo_a.F... Compiling tce_ccsd_driver.F... -Compiling wdm_hh_mo_b_b_b.F... +Compiling wdm_hh_mo_b_a_a.F... Compiling tce_ccsdt_driver.F... -Compiling wdm_hh_mo_c_a.F... +Compiling wdm_hh_mo_b_a_b.F... Compiling tce_ccsdtq_driver.F... -Compiling wdm_hh_mo_c_b_a.F... +Compiling wdm_hh_mo_b_b_a.F... Compiling tce_ccsd_perturbative.F... -Compiling wdm_hh_mo_c_b_b.F... +Compiling wdm_hh_mo_b_b_b.F... Compiling tce_ccsd_lambda_perturbative.F... -Compiling wdm_hh_mo_c_c_a.F... +Compiling wdm_hh_mo_c_a.F... Compiling tce_ccsd_lambda_driver.F... -Compiling wdm_hh_mo_c_c_b.F... +Compiling wdm_hh_mo_c_b_a.F... Compiling tce_ccsdt_lambda_driver.F... -Compiling wdm_hh_mo_c_d.F... +Compiling wdm_hh_mo_c_b_b.F... Compiling tce_ccsdtq_lambda_driver.F... -Compiling wdm_hh_mo_c_e_a.F... +Compiling wdm_hh_mo_c_c_a.F... Compiling tce_ccsd_response_driver.F... -Compiling wdm_hh_mo_c_e_b.F... +Compiling wdm_hh_mo_c_c_b.F... Compiling tce_ccsdt_response_driver.F... -Compiling wdm_hh_mo_c_f_a.F... Compiling tce_ccsdtq_response_driver.F... -Compiling wdm_hh_mo_c_f_b.F... +Compiling wdm_hh_mo_c_d.F... Compiling tce_ccsd_symm_polar.F... -Compiling wdm_hh_mo_d.F... +Compiling wdm_hh_mo_c_e_a.F... Compiling tce_ccsdt_symm_polar.F... -Compiling wdm_hp_mo_a.F... +Compiling wdm_hh_mo_c_e_b.F... Compiling tce_ccsdtq_symm_polar.F... -Compiling wdm_hp_mo_b_a_a.F... +Compiling wdm_hh_mo_c_f_a.F... Compiling tce_ccsd_lambda_response_driver.F... -Compiling wdm_hp_mo_b_a_b.F... +Compiling wdm_hh_mo_c_f_b.F... Compiling tce_ccsd_asym_polar.F... -Compiling wdm_hp_mo_b_b_a.F... +Compiling wdm_hh_mo_d.F... Compiling tce_ccsd_hyperpolar.F... -Compiling wdm_hp_mo_b_b_b.F... +Compiling wdm_hp_mo_a.F... Compiling tce_ao2e_new.F... -Compiling wdm_hp_mo_b_c.F... +Compiling wdm_hp_mo_b_a_a.F... Compiling tce_mo2e_new.F... -Compiling wdm_hp_mo_b_d_a.F... +Compiling wdm_hp_mo_b_a_b.F... Compiling tce_tile_new.F... -Compiling wdm_hp_mo_b_d_b.F... +Compiling wdm_hp_mo_b_b_a.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -46041,7 +46077,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_init_new.F... -Compiling wdm_hp_mo_b_e_a.F... +Compiling wdm_hp_mo_b_b_b.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -46093,7 +46129,7 @@ | ^ note: 'nblocks_a' was declared here Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... -Compiling wdm_hp_mo_b_e_b.F... +Compiling wdm_hp_mo_b_c.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... tce_init_new.F:602:10: @@ -46105,6 +46141,7 @@ 42 | logical rohf | ^ note: 'rohf' was declared here +Compiling wdm_hp_mo_b_d_a.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -46115,17 +46152,15 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling wdm_hp_mo_b_f.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling wdm_hp_mo_c.F... +Compiling wdm_hp_mo_b_d_b.F... Compiling tce_ao2e_disk.F... -Compiling wdm_pp_mo_a.F... +Compiling wdm_hp_mo_b_e_a.F... Compiling tce_mo2e_disk.F... -Compiling wdm_pp_mo_b_a_a.F... +Compiling wdm_hp_mo_b_e_b.F... +Compiling wdm_hp_mo_b_f.F... Compiling tce_mo2e_disk_2eorb.F... -Compiling wdm_pp_mo_b_a_b.F... -Compiling tce_mo2e_incore_2eorb.F... -Compiling wdm_pp_mo_b_b_a.F... +Compiling wdm_hp_mo_c.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -46146,7 +46181,7 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_mo2e_incore_2eorb.F... tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -46167,11 +46202,13 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling wdm_pp_mo_b_b_b.F... +Compiling wdm_pp_mo_a.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling wdm_pp_mo_b_a_a.F... Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling wdm_pp_mo_b_c.F... +Compiling wdm_pp_mo_b_a_b.F... Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling wdm_pp_mo_b_d_a.F... +Compiling wdm_pp_mo_b_b_a.F... tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -46192,10 +46229,8 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling wdm_pp_mo_b_d_b.F... Compiling tce_mo2e_2emet3.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling wdm_pp_mo_b_e_a.F... +Compiling wdm_pp_mo_b_b_b.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -46206,8 +46241,8 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_mo2e_2emet4.F... -Compiling wdm_pp_mo_b_e_b.F... +Compiling tce_mo2e_2emet3_n5.F... +Compiling wdm_pp_mo_b_c.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -46218,8 +46253,9 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_mo2e_2emet4.F... +Compiling wdm_pp_mo_b_d_a.F... Compiling tce_mo2e_2emet4_n5.F... -Compiling wdm_pp_mo_b_f.F... tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -46230,8 +46266,10 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling wdm_pp_mo_b_d_b.F... Compiling get_hash_block_ma.F... -Compiling tce_grad_tidy.F... +Compiling wdm_pp_mo_b_e_a.F... +Compiling ccsd_energy_loc.F... tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -46242,17 +46280,17 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling ccsd_energy_loc.F... -Compiling tce_ccsd_1prdm.F... +Compiling wdm_pp_mo_b_e_b.F... Compiling cc2_energy.F... -Compiling tce_dens_hhhh_offset.F... +Compiling wdm_pp_mo_b_f.F... Compiling ccsd_lambda.F... -Compiling tce_dens_hhhp_offset.F... +Compiling tce_grad_tidy.F... Compiling ccsd_lr_alpha.F... -Compiling tce_dens_hhpp_offset.F... +Compiling tce_ccsd_1prdm.F... Compiling ccsd_qr_beta.F... -Compiling tce_dens_hphh_offset.F... +Compiling tce_dens_hhhh_offset.F... Compiling tce_dgeev.F... +Compiling tce_dens_hhhp_offset.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -46263,10 +46301,10 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here -Compiling tce_dens_hphp_offset.F... Compiling tce_schmidt.F... -Compiling tce_dens_hppp_offset.F... +Compiling tce_dens_hhpp_offset.F... Compiling tensor_read_write.F... +Compiling tce_dens_hphh_offset.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -46283,17 +46321,16 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_dens_pphh_offset.F... Compiling tce_diis_act.F... -Compiling tce_dens_pphp_offset.F... +Compiling tce_dens_hphp_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_dens_pppp_offset.F... +Compiling tce_dens_hppp_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling tce_zvec_x1_offset.F... +Compiling tce_dens_pphh_offset.F... Compiling tce_t2a_offset.F... -Compiling tce_2pdm_offset.F... +Compiling tce_dens_pphp_offset.F... Compiling tce_x2a_offset.F... -Compiling put_2pdm_hhhh.F... +Compiling tce_dens_pppp_offset.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -46305,8 +46342,7 @@ | ^ note: 'ibuba' was declared here Compiling new_ga4ind_N5.F... -Compiling put_2pdm_hhhp.F... -Compiling new4ind_N5_osu.F... +Compiling tce_zvec_x1_offset.F... tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba @@ -46317,41 +46353,45 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling new4ind_N5_osu.F... +Compiling tce_2pdm_offset.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 put_2pdm_hhpp.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling put_2pdm_hhhh.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling put_2pdm_hphh.F... +Compiling put_2pdm_hhhp.F... Compiling tce_eom_xguess.F... -Compiling put_2pdm_hphp.F... -Compiling put_2pdm_hppp.F... +Compiling put_2pdm_hhpp.F... Compiling tce_eom_yguess.F... -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: +Compiling put_2pdm_hphh.F... +Compiling ma_transpose.F... +Compiling put_2pdm_hphp.F... +tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - 738 | key_end(i)=ibuba + 700 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: +tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling put_2pdm_pphh.F... -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - 700 | key_end(i)=ibuba + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:34: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: - 86 | integer imaxp12,istart,ibuba,sumx + 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling ma_transpose.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... @@ -46360,9 +46400,9 @@ Compiling put_1pdm_ph.F... Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce' Compiling put_1pwdm_hp.F... Compiling ao_tiles.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce' Compiling btrans1.F... Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... @@ -46550,7 +46590,6 @@ 32 | integer k_right,l_right | ^ note: 'k_right' declared here -Compiling ccsd2_q_left.F... ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -46561,6 +46600,7 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsd2_q_left.F... Compiling ccsd2_q_right.F... Compiling ccsdt2_q.F... ccsdt2_q.F:77:72: @@ -46653,7 +46693,6 @@ Compiling c1_c1.F... Compiling c2_c2.F... Compiling cr_eomccsd_t.F... -Compiling cr_eomccsd_t_gr.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46674,6 +46713,7 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling cr_eomccsd_t_gr.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) @@ -46814,7 +46854,6 @@ Compiling q3rexpt2_6dts.F... Compiling creomccsd_t_n2_mem_6dts.F... Compiling cr_eomccsd_t_6dts.F... -Compiling cr_ccsd_t_N_6dts.F... cr_eomccsd_t_6dts.F:280:72: 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46835,6 +46874,7 @@ 97 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling cr_ccsd_t_N_6dts.F... Compiling cr_ccsd_t_E_6dts.F... Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: @@ -46934,7 +46974,6 @@ Compiling c1v.F... Compiling c2vt1_s.F... Compiling emb1.F... -Compiling emb2.F... emb1.F:288:72: 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46995,6 +47034,7 @@ 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here +Compiling emb2.F... emb2.F:295:72: 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -48685,7 +48725,6 @@ Making all in include make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/include' Compiling tce_mrcc_energy.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/include' tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -48702,12 +48741,13 @@ 2160 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,epsilon+enrep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mrcc_readref.F... tce_mrcc_energy.F:3172:72: 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/include' +Compiling tce_mrcc_readref.F... Compiling tce_mrcc_calcexcit.F... Compiling tce_mrcc_sortint.F... Compiling tce_mrcc_tile.F... @@ -48719,13 +48759,6 @@ 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(8)). -Compiling tce_mrcc_macpy.F... -Compiling tce_mrcc_fillindexarray.F... -Compiling tce_mrcc_uhf.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -48736,10 +48769,18 @@ 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_mrcc_macpy.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/include' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/include' +Making all in ccsd +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' +Compiling tce_mrcc_fillindexarray.F... +Compiling tce_mrcc_uhf.F... Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... Compiling tce_mrcc_mo2e.F... Compiling tce_mrcc_ao2e.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' Compiling tce_subnxtask.F... tce_subnxtask.F:85:72: @@ -48753,14 +48794,16 @@ note: '__result_nxtasksub' was declared here Compiling tce_mrcc_sublock.c... Compiling eaf_mrcc.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' Compiling tce_t3ac_offset.F... Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... +Compiling mr_ccsd_e.F... Compiling tce_mrcc_force_orben.F... +Compiling mr_ccsd_t1.F... Compiling tce_mrcc_diis_init.F... +Compiling mr_ccsd_t2.F... Compiling tce_mrcc_heff.F... -Compiling tce_mrcc_diis.F... +Compiling mr_ccsd_dcl.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -48777,27 +48820,12 @@ 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(8)/REAL(8)). -Compiling tce_mrcc_jacobi_t1.F... -Compiling mr_ccsd_e.F... -Compiling tce_mrcc_jacobi_t2.F... -Compiling mr_ccsd_t1.F... -Compiling tce_mrcc_gacp.F... -Compiling mr_ccsd_t2.F... -Compiling tce_mrcc_daxfile.F... -Compiling mr_ccsd_dcl.F... -Compiling tce_mrcc_diis_tidy.F... +Compiling tce_mrcc_diis.F... Compiling T2_C2_1.F... +Compiling tce_mrcc_jacobi_t1.F... Compiling T2_C2.F... -Compiling tce_jacobi_sub_t1.F... +Compiling tce_mrcc_jacobi_t2.F... Compiling T2_pg_C2_1.F... -Compiling tce_jacobi_sub_t2.F... -Compiling T2_pg_C2.F... -Compiling tce_mrcc_c1.F... -Compiling tce_mrcc_c1_offset.F... -Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... -Compiling tce_mrcc_mul_1.F... -Compiling tce_mrcc_mul_2.F... tce_mrcc_heff.F:1621:28: 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN @@ -48808,10 +48836,31 @@ 1506 | INTEGER count | ^ note: 'count' was declared here +Compiling tce_mrcc_gacp.F... +Compiling T2_pg_C2.F... +Compiling tce_mrcc_daxfile.F... +Compiling tce_mrcc_diis_tidy.F... +Compiling tce_jacobi_sub_t1.F... +Compiling tce_jacobi_sub_t2.F... +Compiling tce_mrcc_c1.F... +Compiling tce_mrcc_c1_offset.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' +Compiling tce_mrcc_c2.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' +Compiling tce_mrcc_c2_offset.F... +Compiling tce_mrcc_mul_1.F... +Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... Compiling tce_mrcc_diis_new.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/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 +echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.a +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' +Making all in ccsd_sub +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd_sub' Compiling tce_mrcc_create_cas1.F... -Compiling atpart_nalength_mrcc.F... tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -48842,18 +48891,9 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here +Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' -Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/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 -echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' -Making all in ccsd_sub -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd_sub' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd_sub' Compiling ccsd_st1.F... Compiling ccsd_st2.F... @@ -48998,7 +49038,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling mm_bond.F... Compiling mm_bond_coords.F... -Compiling mm_link.F... mm_bond.F:1508:72: 1508 | xij = br(1,i1)-br(1,i2) @@ -49069,6 +49108,7 @@ 1140 | integer i1, i2, i3 | ^ note: 'i3' was declared here +Compiling mm_link.F... mm_bond.F:1651:72: 1651 | xij = br(1,i1)-br(1,i2) @@ -49109,7 +49149,6 @@ 1597 | integer i1, i2, i3, i4 | ^ note: 'i4' was declared here -Compiling mm_geom.F... mm_bond.F:1258:72: 1258 | xij = br(1,i1) - br(1,i2) @@ -49140,6 +49179,7 @@ 1226 | integer i1, i2, i3 | ^ note: 'i3' was declared here +Compiling mm_geom.F... mm_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) @@ -50149,6 +50189,7 @@ Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... +Compiling gw_cdgw_buildrn_minres.F... gw_cdgw_buildpi.F:298:20: 298 | elseif (dorfp) then @@ -50159,7 +50200,6 @@ 40 | logical ok,dorfp | ^ note: 'dorfp' was declared here -Compiling gw_cdgw_buildrn_minres.F... gw_cdgw_buildrn_minres.F:207:28: 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) @@ -50325,9 +50365,9 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util' Making all in md5 make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' make[3]: '/build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.a' is up to date. make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util' @@ -53921,7 +53961,7 @@ converting tce_subnxtask.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 32-bit integers for BLAS/LAPACK converting eaf_mrcc.F to 32-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.2629770 +Could not open file: tce_mrcc_sublock.F.2235044 converting tce_t3ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_refs_sym.F to 32-bit integers for BLAS/LAPACK @@ -54105,14 +54145,14 @@ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> 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 "# 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 cat util_module_avail_F.end >> ../util/util_module_avail.F +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 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 corresponding to these libraries: >> NWCHEM_CONFIG @@ -54140,15 +54180,15 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> 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 "# 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 cat util_module_avail_F.end >> ../util/util_module_avail.F +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 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 corresponding to these libraries: >> NWCHEM_CONFIG @@ -54175,8 +54215,8 @@ 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/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64 test -d /build/reproducible-path/nwchem-7.2.2/build-openmpi/bin/LINUX64 || mkdir -p /build/reproducible-path/nwchem-7.2.2/build-openmpi/bin/LINUX64 -./util/util_nwchem_version.bash Making libraries in include +./util/util_nwchem_version.bash make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/include' 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 ; \ @@ -55655,13 +55695,6 @@ Compiling bas_input.F... Compiling bas_contrib.F... Compiling bas_checksum.F... -bas_checksum.F:45:43: - - 44 | call checksum_update(ltob, bas_spherical(basis)) - | 2 - 45 | call checksum_update(itob*ndbs_head, infbs_head(1,basis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). basis.F:2081:62: 2057 | status = status .and. rtdb_put(rtdb,tmp,mt_int,1,ntagsin) @@ -55678,6 +55711,13 @@ 2722 | if (rtdb_get(rtdb, 'basis:nbasis', MT_INT, 1, nbasis_rtdb)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +bas_checksum.F:45:43: + + 44 | call checksum_update(ltob, bas_spherical(basis)) + | 2 + 45 | call checksum_update(itob*ndbs_head, infbs_head(1,basis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling basisP.F... Compiling bas_blas.F... basisP.F:427:72: @@ -55766,7 +55806,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling geom_checksum.F... -Compiling geom_print_ecce.F... geom_input.F:4586:12: 4586 | IF(ATOMIC) WRITE(IW,*) 'THIS IS AN ATOM' @@ -55802,6 +55841,7 @@ 4482 | integer kat,k,JJC4,JJS4,jjc2,j,i | ^ note: 'k' was declared here +Compiling geom_print_ecce.F... Compiling geom_freeze.F... geom_freeze.F:54:49: @@ -55884,7 +55924,6 @@ 6282 | integer n1,n2,n,itr,it,nn,ii | ^ Warning: 'ii' may be used uninitialized [-Wmaybe-uninitialized] -Compiling geom_hnd.F... geom_input.F:7080:10: 7080 | if (err .gt. err1) then @@ -55905,6 +55944,7 @@ 6954 | double precision err1, xmax, xmax1 | ^ note: 'xmax1' was declared here +Compiling geom_hnd.F... geom_hnd.F:4628:12: 4627 | 120 DO 260 NR=1,N2 @@ -56073,7 +56113,6 @@ rtdb.c:337:7: note: 'status' declared here 337 | int status; | ^~~~~~ -Compiling rtdb_seq.c... rtdb.c: In function 'rtdb_get_info': rtdb.c:419:10: warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] 419 | return status; @@ -56102,6 +56141,7 @@ rtdb.c:548:7: note: 'status' declared here 548 | int status; | ^~~~~~ +Compiling rtdb_seq.c... rtdb_seq.c: In function 'ma_print': rtdb_seq.c:137:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 137 | nprint += fprintf(file, "%d ", ((Integer *) p)[i]); @@ -56328,7 +56368,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling task_bsse.F... -Compiling task_jefftce.F... task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -56369,6 +56408,7 @@ 562 | if (.not. rtdb_put( rtdb, ctmp, mt_int ,nmon, mmon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling task_jefftce.F... Compiling task_ncc.F... Compiling task_rfcf.F... task_rfcf.F:117:61: @@ -57150,7 +57190,6 @@ Compiling util_nwsort.F... Compiling util_mygabcast.c... Compiling util_getppn.c... -Compiling util_units.F... ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -57201,6 +57240,7 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling util_units.F... Compiling util_align.F... Compiling util_intrsc2008.F... ./util_scalapack_info.bash @@ -57235,6 +57275,8 @@ Compiling md5.c... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/util/md5' Compiling ga_matpow.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling util_pack.F... util_pack.F:134:28: @@ -57244,16 +57286,14 @@ 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)). -Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o echo /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwcutil.a /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwcutil.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/util/md5' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/util/md5' Compiling dabssum.F... Compiling util_version.F... -Compiling dabsmax.F... Compiling util_scalapack_info.F... +Compiling dabsmax.F... Compiling dfill.F... Compiling ifill.f... Compiling mabyte_fill.F... @@ -57322,7 +57362,6 @@ 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... dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -57343,6 +57382,7 @@ 932 | I = NOS + 1 - II | ^ note: 'i' was declared here +Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... @@ -58648,7 +58688,6 @@ (cd ./src/f77; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/peigs/src/f77' Compiling inverm.F... -Compiling damax.f... inverm.F:497:72: 497 | IC = ICD @@ -58659,6 +58698,7 @@ 422 | INTEGER I,IC,ICD,IC0,IC1,IC2,MK1,MK2,MMAX | ^ note: 'icd' was declared here +Compiling damax.f... Compiling dlaebz2.F... Compiling dstebz3.F... Compiling heapsort.f... @@ -59570,6 +59610,8 @@ Compiling hf2d.F... Compiling hfd2oi.f... Compiling hfderi.F... +Compiling hfdkei.F... +Compiling hfdnai.f... hfderi.F:246:16: 246 | if( kl.gt.ij ) go to 480 @@ -59580,8 +59622,6 @@ 120 | ij = (ma*(ma-1))/2 + mb | ^ note: 'ij' was declared here -Compiling hfdkei.F... -Compiling hfdnai.f... Compiling hfefi.f... Compiling hf2d_2a.F... Compiling hf2d_2b.F... @@ -59607,7 +59647,6 @@ Compiling abcd.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/NWints/texas' Compiling texas_face.F... -Compiling texas_hf.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -59646,6 +59685,7 @@ 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 (24 vs 1520016 bytes) +Compiling texas_hf.F... texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -60261,7 +60301,6 @@ | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) Compiling spec_block.F... -Compiling cshneg.f... spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) @@ -60352,6 +60391,7 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) +Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... spec_calcint.F:102:72: @@ -61699,6 +61739,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling int_1e_ga.F... +Compiling schwarz_pr.F... int_1e_ga.F:706:72: 706 | ocache=ocache_save @@ -61719,7 +61760,6 @@ 208 | logical ocache_save | ^ note: 'ocache_save' was declared here -Compiling schwarz_pr.F... Compiling ga_orth_mos.F... Compiling schwarz_tidy.F... Compiling int2e_balance.F... @@ -62294,7 +62334,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling uhf.F... Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -62383,6 +62422,7 @@ 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... @@ -62723,6 +62763,7 @@ | ^ note: 'funit' declared here Compiling cosmo_fock.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf' uhf_hessv2_ext.F:3799:72: 3799 | chunk(1) = dims(1) @@ -62733,7 +62774,6 @@ 3758 | & dims(3),chunk(3) | ^ note: 'dims' declared here -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf' Making all in fast make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf/fast' uhf_hessv2_ext.F:2458:72: @@ -62756,8 +62796,8 @@ 303 | & dims(3),chunk(3) | ^ note: 'dims' declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf/fast' Compiling fock_2e_task.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf/fast' Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... fock_2e_lab.F:1609:46: @@ -62783,12 +62823,13 @@ 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 xlm_poles.F... Compiling schwarz_atom.F... +Compiling cheby.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)) @@ -62806,7 +62847,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling anlfit.F... -Compiling schwarz_sh.F... +Compiling int2e_file.F... anlfit.F:615:72: 615 | D(1)=PTWO @@ -62817,8 +62858,6 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -Compiling cart_trans.F... -Compiling int2e_file.F... fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -62829,70 +62868,10 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here +Compiling cart_trans.F... Compiling gauleg.f... Compiling ao_replicated.F... Compiling solver.F... -solver.F:1030:15: - - 1029 | do j = 0,lmax - | 2 - 1030 | yp(j,i) = yy - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1031:15: - - 1029 | do j = 0,lmax - | 2 - 1030 | yp(j,i) = yy - 1031 | zp(j,i) = zz - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1055:34: - - 1054 | do j = 0, lmax - | 2 - 1055 | yf(j) = yf(j) + yp(j,l)*f(l,m) - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -solver.F:1060:46: - - 1058 | do k = 0,lmax - | 2 - 1059 | do j = 0,lmax - 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) - | 1 -Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -Compiling vsint.F... -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here -ao_replicated.F:988:72: - - 988 | do i = ilo, ihi - | ^ -Warning: 'ilo' may be used uninitialized [-Wmaybe-uninitialized] -ao_replicated.F:916:17: - - 916 | integer ilo, ihi, inprim, ingen, itype - | ^ -note: 'ilo' declared here -ao_replicated.F:988:72: - - 988 | do i = ilo, ihi - | ^ -Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] -ao_replicated.F:916:22: - - 916 | integer ilo, ihi, inprim, ingen, itype - | ^ -note: 'ihi' declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -62953,15 +62932,76 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here +solver.F:1030:15: + + 1029 | do j = 0,lmax + | 2 + 1030 | yp(j,i) = yy + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +solver.F:1031:15: + + 1029 | do j = 0,lmax + | 2 + 1030 | yp(j,i) = yy + 1031 | zp(j,i) = zz + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +solver.F:1055:34: + + 1054 | do j = 0, lmax + | 2 + 1055 | yf(j) = yf(j) + yp(j,l)*f(l,m) + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +solver.F:1060:46: + + 1058 | do k = 0,lmax + | 2 + 1059 | do j = 0,lmax + 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) + | 1 +Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) +ao_replicated.F:988:72: + + 988 | do i = ilo, ihi + | ^ +Warning: 'ilo' may be used uninitialized [-Wmaybe-uninitialized] +ao_replicated.F:916:17: + + 916 | integer ilo, ihi, inprim, ingen, itype + | ^ +note: 'ilo' declared here +ao_replicated.F:988:72: + + 988 | do i = ilo, ihi + | ^ +Warning: 'ihi' may be used uninitialized [-Wmaybe-uninitialized] +ao_replicated.F:916:22: + + 916 | integer ilo, ihi, inprim, ingen, itype + | ^ +note: 'ihi' declared here +Compiling vsint.F... +vsint.F:999:72: + + 999 | n4=n5 + | ^ +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: + + 999 | n4=n5 + | ^ +note: 'n5' was declared here Compiling pot_shell.F... -Compiling fastj_direct.F... -Compiling fastj_range.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf' +Compiling fastj_direct.F... pot_shell.F:88:52: 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^ Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] +Compiling fastj_range.f... Compiling newfmm.F... newfmm.F:1152:26: @@ -62980,6 +63020,16 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling potential.F... +solver.F:99:72: + + 99 | $ write(6,15) etime(tt) - start + | ^ +Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] +solver.F:34:32: + + 34 | real*4 etime, tt(2), start + | ^ +note: 'start' was declared here Compiling sint.F... sint.F:146:72: @@ -62991,16 +63041,6 @@ 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -solver.F:99:72: - - 99 | $ write(6,15) etime(tt) - start - | ^ -Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] -solver.F:34:32: - - 34 | real*4 etime, tt(2), start - | ^ -note: 'start' was declared here newfmm.F:580:72: 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) @@ -63203,7 +63243,6 @@ | ^ note: 'nbig' was declared here Compiling sifs1.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/moints' sifs1.F:1371:13: 911 | & fcore, ibitv, ierr ) @@ -63212,6 +63251,7 @@ 1371 | & wdummy, idummy, ierr ) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/moints' sifs1.F:2034:72: 2034 | do 250 i = (i1+skipd), i2 @@ -63358,8 +63398,6 @@ Making libraries in nwdft make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft' Compiling nwdft.F... -Making all in include -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/include' nwdft.F:224:57: 171 | if (rtdb_get(rtdb,'dyall_mod_dir',mt_log,1,dyall_mod_dir)) then @@ -63368,6 +63406,8 @@ 224 | if(.not.rtdb_get(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Making all in include +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/include' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/include' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/include' make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/include' @@ -63685,6 +63725,36 @@ 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_scf.F:1595:13: + + 1595 | if(lvan) then + | ^ +Warning: 'lvan' may be used uninitialized [-Wmaybe-uninitialized] +dft_scf.F:56:18: + + 56 | logical lvan, do_ddl, lbrak, check + | ^ +note: 'lvan' was declared here +dft_scf.F:1313:72: + + 1313 | & time2-time1 + | ^ +Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] +dft_scf.F:206:28: + + 206 | double precision time1,time2 + | ^ +note: 'time1' was declared here +dft_scf.F:1313:72: + + 1313 | & time2-time1 + | ^ +Warning: 'time2' may be used uninitialized [-Wmaybe-uninitialized] +dft_scf.F:206:34: + + 206 | double precision time1,time2 + | ^ +note: 'time2' was declared here dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -63773,36 +63843,6 @@ 82 | double precision time1_pot,time2_pot | ^ note: 'time2_pot' was declared here -dft_scf.F:1595:13: - - 1595 | if(lvan) then - | ^ -Warning: 'lvan' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf.F:56:18: - - 56 | logical lvan, do_ddl, lbrak, check - | ^ -note: 'lvan' was declared here -dft_scf.F:1313:72: - - 1313 | & time2-time1 - | ^ -Warning: 'time1' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf.F:206:28: - - 206 | double precision time1,time2 - | ^ -note: 'time1' was declared here -dft_scf.F:1313:72: - - 1313 | & time2-time1 - | ^ -Warning: 'time2' may be used uninitialized [-Wmaybe-uninitialized] -dft_scf.F:206:34: - - 206 | double precision time1,time2 - | ^ -note: 'time2' was declared here Compiling dft_scfutil.F... dft_scfutil.F:109:72: @@ -63840,6 +63880,7 @@ 420 | integer function dft_nonzvecs(g_vecs,nbf,noc) | ^ note: '__result_dft_nonzvecs' was declared here +Compiling dft_dump_info.F... dft_diagn.F:170:72: 170 | write(*,"(4x,'Diagonalization Time:',F13.1,'s')") time2-time1 @@ -63850,7 +63891,6 @@ 51 | double precision time1,time2 | ^ note: 'time1' was declared here -Compiling dft_dump_info.F... Compiling dft_fant.F... Compiling dft_printinfo.F... Compiling dft_fock_efield.F... @@ -64278,7 +64318,6 @@ 708 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_densmso.F... dft_scf_so.F:1289:48: 1254 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) @@ -64311,6 +64350,7 @@ 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... dft_scf_so.F:1760:72: @@ -64488,6 +64528,7 @@ 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... sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 @@ -64508,7 +64549,6 @@ 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^ note: 'i2' was declared here -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... @@ -64916,6 +64956,7 @@ | ^ Warning: 'at9' may be used uninitialized [-Wmaybe-uninitialized] Compiling xc_cm05.F... +Compiling xc_xpw6.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -64956,7 +64997,6 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling xc_xpw6.F... xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -65398,11 +65438,6 @@ note: 'dalphadt' was declared here Compiling xc_xscanl.F... Compiling xc_cscanl.F... -xc_vdw_init.F:206:34: - - 206 | subroutine init_c6_params_d3 - | ^ -note: variable tracking size limit exceeded with '-fvar-tracking-assignments', retrying without xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -65432,6 +65467,11 @@ Compiling xc_xncap.F... Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... +xc_vdw_init.F:206:34: + + 206 | subroutine init_c6_params_d3 + | ^ +note: variable tracking size limit exceeded with '-fvar-tracking-assignments', retrying without Compiling xc_cr2scan.F... Compiling xc_cr2scanl.F... Compiling xc_hcth_extra.F... @@ -65508,6 +65548,7 @@ Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... +Compiling dft_genutils.F... dft_utilmap.F:125:72: 125 | A (get_lo(3).le.get_hi(3)) @@ -65548,7 +65589,6 @@ 70 | integer get_lo(3),get_hi(3) | ^ note: 'get_hi' declared here -Compiling dft_genutils.F... dft_genutils.F:45:72: 45 | $ call errquit (pname//"n1 must equal n2") @@ -65830,70 +65870,6 @@ 63 | logical oprint_qbecke | ^ note: 'oprint_qbecke' was declared here -grid_quadv0b.F:302:11: - - 289 | & iniz, docset, bas_cent_info, bas_cset_info) - | 2 -...... - 302 | & bas_cent_info_fde, bas_cset_info_fde) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grid_quadv0b.F:302:30: - - 289 | & iniz, docset, bas_cent_info, bas_cset_info) - | 2 -...... - 302 | & bas_cent_info_fde, bas_cset_info_fde) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -grid_quadv0b.F:745:28: - - 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) - | 2 -...... - 745 | & .false.,0d0,0d0,0d0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0b.F:770:48: - - 711 | & 0d0,0d0,0d0,0d0, - | 2 -...... - 770 | E Dbl_MB(iEmat), Dbl_MB(iFmat), qxyz,xyz, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_quadv0b.F:770:53: - - 711 | & 0d0,0d0,0d0,0d0, - | 2 -...... - 770 | E Dbl_MB(iEmat), Dbl_MB(iFmat), qxyz,xyz, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_quadv0b.F:778:29: - - 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) - | 2 -...... - 778 | & .false.,0d0,0d0, dbl_mb(k_scr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0b.F:806:29: - - 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) - | 2 -...... - 806 | & .false.,0d0,0d0,0d0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0b.F:830:26: - - 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) - | 2 -...... - 830 | & .false.,0d0,0d0,0d0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0.F:819:72: 819 | & dbl_mb(irdelchi_atom_fde), dbl_mb(i_rq_fde), rho_int_fde) @@ -65964,8 +65940,71 @@ 149 | integer ixyz_fde, lxyz_fde | ^ note: 'ixyz_fde' declared here +grid_quadv0b.F:302:11: + + 289 | & iniz, docset, bas_cent_info, bas_cset_info) + | 2 +...... + 302 | & bas_cent_info_fde, bas_cset_info_fde) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +grid_quadv0b.F:302:30: + + 289 | & iniz, docset, bas_cent_info, bas_cset_info) + | 2 +...... + 302 | & bas_cent_info_fde, bas_cset_info_fde) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +grid_quadv0b.F:745:28: + + 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) + | 2 +...... + 745 | & .false.,0d0,0d0,0d0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0b.F:770:48: + + 711 | & 0d0,0d0,0d0,0d0, + | 2 +...... + 770 | E Dbl_MB(iEmat), Dbl_MB(iFmat), qxyz,xyz, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_quadv0b.F:770:53: + + 711 | & 0d0,0d0,0d0,0d0, + | 2 +...... + 770 | E Dbl_MB(iEmat), Dbl_MB(iFmat), qxyz,xyz, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_quadv0b.F:778:29: + + 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) + | 2 +...... + 778 | & .false.,0d0,0d0, dbl_mb(k_scr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0b.F:806:29: + + 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) + | 2 +...... + 806 | & .false.,0d0,0d0,0d0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0b.F:830:26: + + 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) + | 2 +...... + 830 | & .false.,0d0,0d0,0d0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling grid_quadvc.F... -Compiling grid_file.F... grid_quadv0b.F:467:72: 467 | & ttau_fde, kske, do_xdm) @@ -65976,6 +66015,7 @@ 92 | integer llap_fde, ilap_fde | ^ note: 'ilap_fde' was declared here +Compiling grid_file.F... Compiling grid_eaf.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/grid' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/grid' @@ -66656,6 +66696,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) 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)) @@ -66672,7 +66713,6 @@ 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 gridNuclearPotential.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -66767,6 +66807,7 @@ Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... +Compiling zora_getv_NMRCS_SR.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -66783,7 +66824,6 @@ 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(8)/INTEGER(8)). -Compiling zora_getv_NMRCS_SR.F... Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... Compiling dft_zora_EPR-NMR_tools.F... @@ -66826,6 +66866,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling zora_getv_HFine.F... Compiling calc_zora_HFine.F... +Compiling zora_getv_sf.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -66852,8 +66893,6 @@ 782 | integer l_zetanuc,k_zetanuc | ^ note: 'k_zetanuc' declared here -Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) @@ -66874,6 +66913,7 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here +Compiling zora_getv_so.F... zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -66934,8 +66974,6 @@ Making all in rt_tddft make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/rt_tddft' Compiling rt_tddft.F... -Making all in matutils -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/rt_tddft/matutils' rt_tddft.F:60:9: 56 | & cam_exch)) cam_exch=.false. @@ -66944,6 +66982,8 @@ 60 | & cam_omega)) cam_omega=0.d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Making all in matutils +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/rt_tddft/matutils' Compiling convert_d2z.F... Compiling convert_z2d.F... Compiling pack_buffer2ga.F... @@ -67025,7 +67065,6 @@ | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling zmat_diag.F... -Compiling zmat_inv.F... zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -67046,6 +67085,7 @@ 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... zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -67165,7 +67205,6 @@ | 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_import.F... -Compiling rt_tddft_moocc.F... rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -67196,6 +67235,7 @@ 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_moocc.F... Compiling rt_tddft_atpoint.F... Compiling rt_tddft_snapshot.F... rt_tddft_snapshot.F:205:72: @@ -68209,11 +68249,6 @@ | 1 Warning: Missing actual argument for argument '_formal_12' at (1) Compiling lbfgs_driver.F... -lbfgs-b.F:3121:41: - - 3121 | integer pointr,m2,col2,ibd,jy,js,i,j,k - | ^ -Warning: 'ibd' may be used uninitialized [-Wmaybe-uninitialized] lbfgs_driver.F:86:57: 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) @@ -68222,6 +68257,11 @@ 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +lbfgs-b.F:3121:41: + + 3121 | integer pointr,m2,col2,ibd,jy,js,i,j,k + | ^ +Warning: 'ibd' may be used uninitialized [-Wmaybe-uninitialized] Compiling lbfgs_utils.F... lbfgs-b.F:1464:72: @@ -68460,7 +68500,6 @@ 2804 | integer iact, lowest | ^ note: 'lowest' was declared here -Compiling mepgs_input.F... mepgs_drv.F:54:72: 54 | energy = energyts @@ -68471,6 +68510,7 @@ 21 | double precision energyts | ^ note: 'energyts' was declared here +Compiling mepgs_input.F... mepgs_input.F:57:58: 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) @@ -68631,7 +68671,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). 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)) @@ -68640,6 +68679,7 @@ 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling bead_list.F... bead_list.F:1449:59: 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) @@ -69401,7 +69441,6 @@ Compiling mcscf_etr.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... -Compiling mcscf_hdiag.F... mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -69410,13 +69449,13 @@ 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_hdiag.F... Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... -Compiling mcscf_prcnd.F... mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -69425,6 +69464,7 @@ 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling mcscf_prcnd.F... Compiling mcscf_debug.F... Compiling mcscf_input.F... mcscf_input.F:75:59: @@ -69440,14 +69480,6 @@ Compiling detci_aux.F... Compiling detci_intf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/mcscf/detci' -detci_intf.F:919:22: - - 373 | call ga_dgop(msg_detci_maxsync, detci_absync_etime, - | 2 -...... - 919 | call ga_dgop(1, twopdm, nn*nn, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) detci_aux.F:1140:72: 1140 | 110 cfg(nela+i,1) = kx(j) @@ -69458,6 +69490,14 @@ 1090 | integer i,j,ii,jj,nopen,noorb,isym | ^ note: 'j' was declared here +detci_intf.F:919:22: + + 373 | call ga_dgop(msg_detci_maxsync, detci_absync_etime, + | 2 +...... + 919 | call ga_dgop(1, twopdm, nn*nn, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling detci_dens.F... Compiling detci_diag.F... Compiling detci_sigma.F... @@ -69897,8 +69937,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/hessian/analytic/dft' Compiling hess_anal.F... Compiling xc_d2expl.F... -Compiling hess_init.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/hessian/analytic/dft' +Compiling hess_init.F... hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -69952,14 +69992,12 @@ Compiling nucdd_cont.F... Compiling nucdd_calc.F... Compiling oned_calc.F... -Compiling onedd_cont.F... -Compiling get_wdens.F... Compiling xc_cpks_coeff.F... -Compiling onedd_calc.F... +Compiling onedd_cont.F... Compiling xc_exit_index.F... -Compiling hess_dipder.F... +Compiling get_wdens.F... Compiling xc_init_index.F... -Compiling twodd_cont.F... +Compiling onedd_calc.F... Compiling xc_nucder_gen.F... xc_nucder_gen.F:26:43: @@ -69971,11 +70009,13 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -Compiling twodd_coul_ex.F... +Compiling hess_dipder.F... Compiling dft_3dacc.F... -Compiling shell_fock_build.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/hessian/analytic/dft' +Compiling twodd_cont.F... +Compiling twodd_coul_ex.F... +Compiling shell_fock_build.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -69994,7 +70034,13 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... -Compiling hess_pxfy.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libhessian.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o +ar: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libhessian.a +echo /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libhessian.a +/build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libhessian.a +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/hessian/analytic/dft' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/hessian/analytic/dft' hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -70003,6 +70049,7 @@ 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling hess_pxfy.F... Compiling hess_sxsy.F... Compiling sx_dra.F... sx_dra.F:105:51: @@ -70015,13 +70062,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hess_wrt.F... Compiling hess_restart.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libhessian.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o -ar: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libhessian.a -echo /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libhessian.a -/build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libhessian.a -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/hessian/analytic/dft' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/hessian/analytic/dft' Compiling hess_hssout.F... Compiling hess_print.F... Compiling hess_tidy.F... @@ -70627,7 +70667,6 @@ Compiling mp2_make_nos.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/mp2_grad' Compiling mp2_back_transform.F... -Compiling mp2_read_tiajb.F... mp2_back_transform.F:377:55: 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -70636,6 +70675,7 @@ 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling mp2_read_tiajb.F... Compiling mp2_pijab_uhf.F... mp2_pijab_uhf.F:109:55: @@ -70826,7 +70866,6 @@ 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling hnd_eldmap.F... hnd_efgmap_z4.F:50:28: 50 | integer bq_ncent,i_cbq,i_qbq @@ -70837,6 +70876,7 @@ 50 | integer bq_ncent,i_cbq,i_qbq | ^ Warning: 'i_qbq' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... Compiling hnd_spind.F... hnd_spind.F:214:59: @@ -70859,6 +70899,7 @@ 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling prop_input.F... hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -70869,7 +70910,6 @@ 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.)) @@ -70922,7 +70962,6 @@ 85 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_prp_get_dens.F... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -70933,6 +70972,7 @@ 73 | integer lfn | ^ note: 'lfn' was declared here +Compiling hnd_prp_get_dens.F... Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... @@ -70954,16 +70994,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling giaofock.F... Compiling hnd_giaox.F... -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -70980,6 +71010,16 @@ 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) +giaofock.F:930:72: + + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here Compiling hnd_hyperfine_zora.F... giaofock.F:930:72: @@ -70991,7 +71031,6 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling hnd_gshift_zora.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -71032,7 +71071,7 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here -Compiling hnd_giaox_zora.F... +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 @@ -71057,7 +71096,37 @@ 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 int_giao_1ega.F... +Compiling hnd_giaox_zora.F... +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:569:43: + + 569 | & skew*conv2MHz, + | ^ +Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:37:52: + + 37 | double precision a(6),axs(3,3),eig(3),conv2MHz + | ^ +note: 'conv2mhz' was declared here hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -71082,28 +71151,6 @@ 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) -int_giao_1ega.F:155:10: - - 155 | if (type.lt.9) then - | ^ -Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:42:18: - - 42 | integer type - | ^ -note: 'type' declared here -int_giao_1ega.F:171:72: - - 171 | max1e = max1e*nblocks - | ^ -Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:45:21: - - 45 | integer nblocks - | ^ -note: 'nblocks' was declared here -Compiling giao_aotomo.F... -Compiling hnd_diag.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -71152,67 +71199,29 @@ 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 hnd_spinspin.F... -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:213:10: +Compiling int_giao_1ega.F... +int_giao_1ega.F:155:10: - 213 | if (ac_occ(1) .ne. ac_occ(2)) then + 155 | if (type.lt.9) then | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:569:43: - - 569 | & skew*conv2MHz, - | ^ -Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:37:52: - - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^ -note: 'conv2mhz' was declared here -hnd_spinspin.F:299:54: +Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] +int_giao_1ega.F:42:18: - 291 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 -...... - 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(8)). -Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... -Compiling hnd_dsoten.F... -Compiling prop_atom.F... -Compiling aoresponse_driver.F... -aoresponse_driver.F:215:21: + 42 | integer type + | ^ +note: 'type' declared here +int_giao_1ega.F:171:72: - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: + 171 | max1e = max1e*nblocks + | ^ +Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] +int_giao_1ega.F:45:21: - 704 | if (.not.ga_destroy(g_temp)) call - | 2 -...... - 942 | if (.not.ga_destroy(g_vectors)) call - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aoresponse_driver_new.F... + 45 | integer nblocks + | ^ +note: 'nblocks' was declared here +Compiling giao_aotomo.F... +Compiling hnd_diag.F... hnd_gshift_zora.F:5203:72: 5203 | par_arr(8,iy,ix)=val_ov_1e*coeffpol*ppt*(-0.25d0) @@ -71263,14 +71272,7 @@ 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, | ^ note: 'val_ov_nojk' was declared here -aoresponse_driver_new.F:256:21: - - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling hnd_spinspin.F... hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -71291,6 +71293,44 @@ 4881 | & l_xyz,k_xyz ! dummy variables | ^ note: 'k_xyz' was declared here +hnd_spinspin.F:299:54: + + 291 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 +...... + 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(8)). +Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... +Compiling hnd_dsoten.F... +Compiling prop_atom.F... +Compiling aoresponse_driver.F... +aoresponse_driver.F:215:21: + + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 215 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +aoresponse_driver.F:942:26: + + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 942 | if (.not.ga_destroy(g_vectors)) call + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling aoresponse_driver_new.F... +aoresponse_driver_new.F:256:21: + + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling int_mpole_1ega.F... Compiling aoresponse.F... aoresponse.F:636:58: @@ -71330,7 +71370,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... aor_r1_tensor.F:391:72: 391 | & g_temp) ! in : scratch GA array @@ -71341,6 +71380,7 @@ 128 | double precision ga_trace_diag,coeffre,coeffim | ^ note: 'coeffim' was declared here +Compiling aor_r1_tensor_giao.F... Compiling aor_r1_beta.F... Compiling aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... @@ -71511,7 +71551,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling raman.F... -Compiling waimfile.F... raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -71528,6 +71567,7 @@ 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(8)). +Compiling waimfile.F... waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -71547,7 +71587,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling prop_moldenfile.F... Compiling prop_grid.F... -Compiling prop_polfromsos.F... prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -71556,6 +71595,7 @@ 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling prop_polfromsos.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/property' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/property' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libproperty.lock @@ -71746,14 +71786,6 @@ | ^ note: 'fact' was declared here Compiling hnd_coschg.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(8)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -71794,6 +71826,14 @@ 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(8)). Compiling cosmo_thomson.F... hnd_cosmo_lib.F:612:32: @@ -72204,6 +72244,22 @@ Compiling Dnex.F... Compiling skew.F... Compiling Dne_omp.F... +Dne_omp.F:595:19: + + 428 | > A(shift2), n, + | 2 +...... + 595 | > Ain(shift+mstart), 2*npack1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Dne_omp.F:598:19: + + 431 | > C(shift2), n) + | 2 +...... + 598 | > Aout(shift+mstart),2*npack1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:3216:22: 1027 | > Ain(shift), 2*npack1, @@ -72348,22 +72404,6 @@ 5396 | call D1dB_Brdcst_values(kcur,1,RRM) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Dne_omp.F:595:19: - - 428 | > A(shift2), n, - | 2 -...... - 595 | > Ain(shift+mstart), 2*npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Dne_omp.F:598:19: - - 431 | > C(shift2), n) - | 2 -...... - 598 | > Aout(shift+mstart),2*npack1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Dne.F:6684:22: 4975 | > A(shift2), @@ -72563,7 +72603,6 @@ 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)). -Compiling generate_map_indexes.F... D3dBs-new.F:41:62: 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) @@ -72650,6 +72689,7 @@ 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... Compiling hilbert.c... hilbert.c: In function 'hilbert2d': hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] @@ -74307,7 +74347,6 @@ Compiling katm_list.F... Compiling fcoord.f... Compiling seperate_molpsp.F... -Compiling shake_chain.F... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -74350,6 +74389,7 @@ 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_chain.F... seperate_molpsp.F:199:72: 199 | do i=1,nion3 @@ -74498,14 +74538,14 @@ Compiling shake_analysis.F... Compiling molecular.F... Compiling pspw_molecule.c... -Compiling pspw_atom.c... -Compiling pspw_bond.c... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/ion/shake' ion.F:1951:40: 1951 | integer function ion_rion_indx_ptr(indx) | ^ Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] +Compiling pspw_atom.c... +Compiling pspw_bond.c... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/ion' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwpwlib.lock @@ -74698,17 +74738,17 @@ 365 | node, | ^~~~ Compiling dirac.c... -dirac.c: In function 'R_Dirac': schrodin.c: In function 'R_Schrodinger': schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] - 43 | L2, L0, - | ^~ schrodin.c:46:16: note: 'de' was declared here 46 | double E, de, | ^~ +dirac.c: In function 'R_Dirac': +dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] + 43 | L2, L0, + | ^~ dirac.c: In function 'R_Dirac_Fixed_E': dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; @@ -74855,10 +74895,6 @@ | ^~~~~~~~~~~ Compiling hamann.c... Compiling troullier.c... -troullier.c: In function 'solve_Troullier': -troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 191 | double al,amesh,rmax,Zion; - | ^~~~~ hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); @@ -74866,6 +74902,10 @@ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ +troullier.c: In function 'solve_Troullier': +troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 191 | double al,amesh,rmax,Zion; + | ^~~~~ Compiling xpansion.c... Compiling gaussj.c... gaussj.c: In function 'gaussj': @@ -75255,15 +75295,14 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities' Making all in paw_utilities make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling nwpw_filefind.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' +Compiling nwpw_filefind.F... Compiling nwpw_scratch.F... Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... Compiling nwpw_interp.F... Compiling kerker_G.F... -Compiling nwpw_gaunt.F... Compiling cpmd_properties.F... cpmd_properties.F:163:36: @@ -75273,9 +75312,13 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling nwpw_compcharge.F... +Compiling nwpw_gaunt.F... Compiling nwpw_rdf.F... +Compiling nwpw_compcharge.F... +Compiling pair_dist.F... Compiling nwpw_gintegrals3.F... +Compiling pair_dist2.F... +Compiling nwpw_xc.F... nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -75297,10 +75340,6 @@ 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 pair_distab.F... pair_distab.F:61:43: @@ -75309,12 +75348,21 @@ 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_gga.F... +Compiling nwpw_vosko.F... Compiling auto_corr.F... -Compiling nwpw_SpecialKummer.F... +Compiling nwpw_gga.F... Compiling generate_unfolded_xyz.F... Compiling matrix.f... +Compiling nwpw_SpecialKummer.F... +Compiling simp.F... Compiling nwpw_GaussBessel.F... +Compiling is_sORd.F... +Compiling nwpw_WGaussian.F... +Compiling psi_filefind.F... +Compiling nwpw_gauss_weights.F... +Compiling v_psi_filefind.F... +Compiling getfilling.F... +Compiling CIF_write.F... nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -75345,15 +75393,21 @@ 1136 | integer Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling simp.F... -Compiling nwpw_WGaussian.F... -Compiling nwpw_gauss_weights.F... -Compiling is_sORd.F... -Compiling psi_filefind.F... -Compiling v_psi_filefind.F... -Compiling getfilling.F... -Compiling CIF_write.F... Compiling densityofstates.F... +Compiling MOTION_nframes.F... +Compiling spdf_name.F... +Compiling cell.F... +Compiling cellgeometry.F... +Compiling cpsi_data.F... +cpsi_data.F:529:36: + + 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) + | 2 +...... + 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling psi_data.F... nwpw_compcharge.F:4476:72: 4476 | > dbl_mb(tmp(1))) @@ -75384,7 +75438,7 @@ 4373 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling MOTION_nframes.F... +Compiling butter.F... nwpw_compcharge.F:4728:72: 4728 | > dbl_mb(tmp(1))) @@ -75415,8 +75469,7 @@ 4644 | integer indx,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling spdf_name.F... -Compiling cell.F... +Compiling print_elapsed_time.F... nwpw_compcharge.F:5438:72: 5438 | call Pack_tt_idot(0,dbl_mb(Gx),dbl_mb(gvtmp(1)),e1x) @@ -75447,27 +75500,12 @@ 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling cellgeometry.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling cpsi_data.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' -cpsi_data.F:529:36: - - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 2 -...... - 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling psi_data.F... -Compiling butter.F... -Compiling print_elapsed_time.F... Compiling log_integrate.F... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_parse.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwpwlib.a nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -75476,10 +75514,6 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -echo /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwpwlib.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... @@ -75537,6 +75571,12 @@ 971 | int i; | ^ Compiling BA_memory.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwpwlib.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwpwlib.a nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o +echo /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwpwlib.a +/build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwpwlib.a +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling btdb.F... Compiling beom.F... Compiling task_paulsmatrix.F... @@ -77365,6 +77405,16 @@ 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ Compiling nwpwxc_x_b97.F... +nwpwxc_vdw3b.F:1137:9: + + 1137 | if(nl.lt.2)then + | ^ +Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_vdw3b.F:1109:23: + + 1109 | integer i,j,nn,nl + | ^ +note: 'nl' was declared here nwpwxcP_xc_b97.c:743:88: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] 743 | FC[ _FXC_RBGBB ] = ScalGGAC*(0.0 + Gec_b0_rb*Ggc_bb_gbb + 0.0 + ec_b0*Ggc_bb_rbgbb + 0.0 + Gec_ab_rb*Ggc_ab_gbb + 0.0 + ec_ab*Ggc_ab_rbgbb); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~ @@ -77377,16 +77427,6 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ -nwpwxc_vdw3b.F:1137:9: - - 1137 | if(nl.lt.2)then - | ^ -Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3b.F:1109:23: - - 1109 | integer i,j,nn,nl - | ^ -note: 'nl' was declared here Compiling nwpwxc_c_b97.F... Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_c_spbe.F... @@ -77399,8 +77439,6 @@ Compiling nwpwxc_x_scan.F... ./build_dftd3a.sh Compiling nwpwxc_c_scan.F... -using existing dftd3.tgz -patching file nwpwxc_vdw3a.F nwpwxc_vdw3c.F:1082:53: 1082 | real*8, allocatable,dimension(:,:,:,:) :: drij !d(E)/d(r_ij) derivative wrt. dist. iat-jat @@ -77409,6 +77447,8 @@ nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[2].stride' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[3].stride' may be used uninitialized [-Wmaybe-uninitialized] +using existing dftd3.tgz +patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3a.F:1785:41: @@ -77498,24 +77538,24 @@ 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpwxc_vdw3a.F:1966:72: +nwpwxc_vdw3c.F:2723:72: - 1966 | edisp=-(e6+e8) + 2723 | edisp=-(e6+e8) | ^ Warning: 'e6' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3a.F:1849:24: +nwpwxc_vdw3c.F:2581:24: - 1849 | real*8 cn(n),i6,e6,e8,e10,edisp + 2581 | real*8 cn(n),i6,e6,e8,e10,edisp | ^ note: 'e6' was declared here -nwpwxc_vdw3c.F:2723:72: +nwpwxc_vdw3a.F:1966:72: - 2723 | edisp=-(e6+e8) + 1966 | edisp=-(e6+e8) | ^ Warning: 'e6' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:2581:24: +nwpwxc_vdw3a.F:1849:24: - 2581 | real*8 cn(n),i6,e6,e8,e10,edisp + 1849 | real*8 cn(n),i6,e6,e8,e10,edisp | ^ note: 'e6' was declared here nwpwxc_vdw3a.F:395:19: @@ -78161,12 +78201,12 @@ 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_new.F... psi.F:2954:27: 2954 | real*8 ehfx,phfx,Eion | ^ Warning: 'eion' may be used uninitialized [-Wmaybe-uninitialized] +Compiling psi_new.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -78175,12 +78215,12 @@ 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling v_psi_new.F... psi.F:2514:27: 2514 | real*8 ehfx,phfx,Eion | ^ Warning: 'eion' may be used uninitialized [-Wmaybe-uninitialized] +Compiling v_psi_new.F... Compiling psi_history.F... Compiling psi_write_filename.F... psi_write_filename.F:92:26: @@ -78617,6 +78657,7 @@ | ^ note: 'xfn' declared here Compiling v_bwexc_euv.F... +Compiling nwpw_meta_gga.F... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -78637,26 +78678,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfn' declared here -Compiling vdw-DF.F... -Compiling nwpw_meta_gga.F... -vdw-DF.F:609:43: - - 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) - | 1 -...... - 683 | call D1dB_Vector_SumAll(n2ft3d,tmpexc) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -vdw-DF.F:358:72: - - 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) - | 1 -Warning: Type mismatch in argument 'theta' at (1); passed REAL(8) to COMPLEX(8) -vdw-DF.F:358:72: - - 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) - | 1 -Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -78674,17 +78695,36 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pbe96.f... -Compiling vdw_DF_kernel.F... Compiling pbesol.f... Compiling revpbe.f... -Compiling vdw_DF_get_qmesh_filename.F... +Compiling vdw-DF.F... Compiling blyp.f... +vdw-DF.F:609:43: + + 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) + | 1 +...... + 683 | call D1dB_Vector_SumAll(n2ft3d,tmpexc) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +vdw-DF.F:358:72: + + 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) + | 1 +Warning: Type mismatch in argument 'theta' at (1); passed REAL(8) to COMPLEX(8) +vdw-DF.F:358:72: + + 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) + | 1 +Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) +Compiling vdw_DF_kernel.F... Compiling b3lyp.F... -make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +Compiling vdw_DF_get_qmesh_filename.F... Compiling bnl2007_x.F... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling hsepbe.F... +make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling beef_gga.f... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... @@ -78693,15 +78733,15 @@ Compiling pw91c.f... Compiling pbe96x.f... Compiling pbe96c.f... +Compiling m06.f... +Compiling m06-l.f... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o -Compiling m06.f... echo /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libpspw.a /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libpspw.a make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -Compiling m06-l.f... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libpspw.a v_bwexc_all.o v_exc.o v_dirac.o v_mexc.o v_bwexc.o v_bwexc_euv.o nwpw_meta_gga.o pbe96.o pbesol.o revpbe.o blyp.o b3lyp.o bnl2007_x.o hsepbe.o beef_gga.o pw92c.o vs98.o tpss03.o scan.o r2scan.o pw91c.o pbe96x.o pbe96c.o m06.o m06-l.o @@ -81526,6 +81566,16 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgmdv5.F... +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:20: + + 61 | real*8 EV,EVQ,pi,rs + | ^ +note: 'evq' was declared here cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -81558,16 +81608,6 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here Compiling mmmdv1.F... mmmdv1.F:719:25: @@ -81604,6 +81644,16 @@ 75 | integer opt_algorithm | ^ note: 'opt_algorithm' was declared here +cgmontecarlov1.F:832:72: + + 832 | > dbl_mb(ion_rion_ptr())) + | ^ +Warning: 'frac1[0]' may be used uninitialized [-Wmaybe-uninitialized] +cgmontecarlov1.F:81:35: + + 81 | integer vcount,geom1,frac1(2),nion1 + | ^ +note: 'frac1[0]' was declared here Compiling cgsd_energy.F... cgsd_energy.F:281:36: @@ -81629,16 +81679,6 @@ 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) -cgmontecarlov1.F:832:72: - - 832 | > dbl_mb(ion_rion_ptr())) - | ^ -Warning: 'frac1[0]' may be used uninitialized [-Wmaybe-uninitialized] -cgmontecarlov1.F:81:35: - - 81 | integer vcount,geom1,frac1(2),nion1 - | ^ -note: 'frac1[0]' was declared here Compiling cgsd_excited.F... Compiling cgsd_oep_eigenvalues.F... Compiling cgminimize.F... @@ -81782,6 +81822,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling pspw_atom_Efield.F... +Compiling util_diag_jacobi.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/analysis' pspw_APC.F:358:72: 358 | > dbl_mb(b(1)+ngs+(i-1))) @@ -81812,8 +81854,6 @@ 267 | integer G(3) | ^ note: 'g[2]' was declared here -Compiling util_diag_jacobi.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/analysis' Compiling util_sorteps.F... Compiling pspw_atom_Efield_grad.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/analysis/APC' @@ -83232,6 +83272,7 @@ 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... paw_psi2.F:2471:31: 722 | > rho, 1, @@ -83288,7 +83329,7 @@ 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... paw_psi2.F:189:72: 189 | > dcpl_mb(t(1))) @@ -83299,7 +83340,6 @@ 115 | real*8 e0,eold,percent_error,error0,de0,lmbda_r0,lmbda_r1 | ^ note: 'lmbda_r0' was declared here -Compiling paw_electron.F... Compiling paw_geodesic.F... paw_electron.F:1266:30: @@ -85185,7 +85225,6 @@ 650 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[2]' was declared here -Compiling c_semicore.F... cpsp.F:734:72: 734 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -85231,6 +85270,7 @@ 643 | integer occ_tag,occ_shift,occ1_shift | ^ note: 'occ1_shift' was declared here +Compiling c_semicore.F... c_semicore.F:459:32: 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) @@ -86396,9 +86436,9 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling band_atom_Efield.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/analysis' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/analysis/APC' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o echo /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libband.a @@ -88042,22 +88082,6 @@ Compiling cf_shake.F... Compiling cf_grid.F... Compiling cf_rdtop.F... -cf_rdtop.F:356:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_rdtop.F:472:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 472 | call ga_brdcst(mcf_69,iffld,numbi,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -88074,6 +88098,22 @@ 2066 | + nmul,mmult,imul(1,1),imul(1,2),imul(1,3),imul(1,4),dbl_mb(i_chg), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:356:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:472:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 472 | call ga_brdcst(mcf_69,iffld,numbi,0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:2067:21: 1715 | + xpmf(1,1,i),ft,et,.false.,.false.,.false.,me.eq.0, @@ -88756,7 +88796,6 @@ 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmmm_bq.F... task_qmmm_energy.F:1671:72: 1671 | if(nregion.eq.0) return @@ -88767,6 +88806,7 @@ 1524 | function task_qmmm_energy_pes(irtdb) | ^ note: '__result_task_qmmm_energy_pes' was declared here +Compiling qmmm_bq.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -88775,7 +88815,6 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_esp.F... task_qmmm_energy.F:1420:72: 1420 | if(nregion.eq.0) return @@ -88786,6 +88825,7 @@ 1273 | function task_qmmm_energy_pes0(irtdb) | ^ note: '__result_task_qmmm_energy_pes' was declared here +Compiling qmmm_esp.F... Compiling qmmm_cons.F... qmmm_esp.F:182:36: @@ -88832,7 +88872,6 @@ 230 | + mt_int,nr,int_mb(i_ires))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmmm_bq_data.F... qmmm_cons.F:385:72: 385 | log_mb(i_maps+i-1) = flag @@ -88843,6 +88882,7 @@ 338 | logical flag | ^ note: 'flag' was declared here +Compiling qmmm_bq_data.F... Compiling task_qmmm_optimize.F... qmmm_geom.F:703:28: @@ -89066,6 +89106,38 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +mm_interface.F:2716:35: + + 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') + | 1 +...... + 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mm_interface.F:2717:32: + + 2717 | call ga_dgop(msg_qmmm_nqm,ntot,1,'+') + | 1 +...... + 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +mm_interface.F:3306:34: + + 3306 | call ga_dgop(msg_qmmm_force,grms,1,'+') + | 1 +...... + 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mm_interface.F:3967:11: + + 441 | call ga_brdcst(msg_qmmm_misc,mm_read_frame, + | 2 +...... + 3967 | > ns, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -89112,38 +89184,6 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling mm_utils.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(8)/REAL(8)). -mm_interface.F:3306:34: - - 3306 | call ga_dgop(msg_qmmm_force,grms,1,'+') - | 1 -...... - 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mm_interface.F:3967:11: - - 441 | call ga_brdcst(msg_qmmm_misc,mm_read_frame, - | 2 -...... - 3967 | > ns, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling qmmm_input.F... qmmm_input.F:550:44: @@ -89181,6 +89221,26 @@ | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] Compiling qmmm_property.F... +mm_interface.F:1685:11: + + 1685 | if(int_mb(psl+i-1).eq.ai(j)) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +mm_interface.F:1669:17: + + 1669 | integer i,j + | ^ +note: 'j' was declared here +mm_interface.F:1726:11: + + 1726 | if(int_mb(psl+i-1).eq.ai(j)) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +mm_interface.F:1710:17: + + 1710 | integer i,j + | ^ +note: 'j' was declared here Compiling task_qmmm_fep.F... Compiling task_qmmm_abc.F... task_qmmm_fep.F:1000:58: @@ -89244,31 +89304,11 @@ 272 | logical ostatus | ^ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -mm_interface.F:1685:11: - - 1685 | if(int_mb(psl+i-1).eq.ai(j)) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -mm_interface.F:1669:17: - - 1669 | integer i,j - | ^ -note: 'j' was declared here task_qmmm_fep.F:22:21: 22 | logical ostatus | ^ Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] -mm_interface.F:1726:11: - - 1726 | if(int_mb(psl+i-1).eq.ai(j)) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -mm_interface.F:1710:17: - - 1710 | integer i,j - | ^ -note: 'j' was declared here task_qmmm_abc.F:457:21: 457 | logical ostatus @@ -89675,14 +89715,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tce_energy.F... 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(8)). tce_init.F:1195:10: 1195 | if (rohf) nmo(2) = nmo(1) @@ -89693,6 +89725,14 @@ 48 | logical rohf | ^ note: 'rohf' was declared here +tce_energy_fragment.F:70:56: + + 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) + | 2 +...... + 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce' Making all in include make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/include' @@ -89712,8 +89752,8 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling tce_tile.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/include' +Compiling tce_tile.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -89738,10 +89778,6 @@ note: 'nblocks_a' was declared here Compiling createfile.F... Compiling deletefile.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/include' -Making all in diis -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -89753,6 +89789,10 @@ | ^ note: 'j' was declared here Compiling reconcilefile.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' Compiling dratoga.F... Compiling gatodra.F... Compiling gatoeaf.F... @@ -89774,7 +89814,6 @@ | ^ note: 'j' was declared here Compiling add_block.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' add_block.F:29:17: 29 | integer i,j @@ -89782,59 +89821,58 @@ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_tidy.F... Compiling sf_test.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' Compiling hbar.F... Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... Compiling tce_guess_t1.F... -Compiling tce_diis.F... Compiling tce_guess_t2.F... -Compiling tce_diis_init.F... Compiling tce_zero.F... -Compiling tce_diis_switch.F... +Compiling tce_diis.F... Compiling tce_print_x1.F... -Compiling tce_diis_tidy.F... +Compiling tce_diis_init.F... Compiling tce_print_x2.F... -Compiling tce_jacobi_t1.F... +Compiling tce_diis_switch.F... Compiling tce_residual_t1.F... -Compiling tce_jacobi_t2.F... +Compiling tce_diis_tidy.F... Compiling tce_residual_t2.F... -Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_t1.F... Compiling tce_residual_t3.F... -Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_t2.F... Compiling tce_residual_t4.F... -Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_t3.F... Compiling ma_pack.F... -Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_t4.F... Compiling sf_print.F... -Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_l1.F... Compiling ma_print_compact.F... -Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_l2.F... Compiling ma_scale.F... -Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_l3.F... Compiling copyfile.F... -Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_l4.F... Compiling ddotfile.F... -Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_x1.F... Compiling daxfile.F... -Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_x2.F... Compiling daxpyfile.F... -Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_x3.F... Compiling dscalfile.F... -Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_x4.F... Compiling tce_aod1.F... -Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_y1.F... Compiling tce_nud1.F... -Compiling tce_jacobi_t3a.F... +Compiling tce_jacobi_y2.F... Compiling tce_mod1.F... -Compiling tce_jacobi_x3a.F... +Compiling tce_jacobi_y3.F... Compiling tce_mod1_offset.F... -Compiling t2_2_y2.F... +Compiling tce_jacobi_y4.F... Compiling sym_abelian_axis.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' +Compiling tce_jacobi_t3a.F... Compiling tce_mod1_new.F... +Compiling tce_jacobi_x3a.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -89843,14 +89881,19 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' Compiling tce_mod1_offset_new.F... +Compiling t2_2_y2.F... Compiling tce_eom_init.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... Compiling tce_t2_offset.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/LINUX64/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o ar: creating /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libtce.a @@ -89860,33 +89903,25 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' Making all in diis2 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' -Compiling tce_t3_offset.F... -Compiling tce_t4_offset.F... -Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' Compiling tce_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... -Compiling tce_diis2.F... Compiling get_hash_block.F... -Compiling tce_jacobi_tr1.F... Compiling put_hash_block.F... Compiling add_hash_block.F... -Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_tr3.F... Compiling tce_residual_t3a.F... -Compiling tce_jacobi_tr4.F... Compiling tce_t3a_offset.F... -Compiling tce_jacobi_lr1.F... +Compiling tce_diis2.F... Compiling tce_x3a_offset.F... -Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_tr1.F... Compiling tce_cholesky.F... tce_cholesky.F:58:53: @@ -89896,15 +89931,17 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_tr2.F... Compiling tce_ao2e_cholesky.F... +Compiling tce_jacobi_tr3.F... Compiling tce_ao2e_cholesky_2d.F... -Compiling tce_jacobi_lr4.F... +Compiling tce_jacobi_tr4.F... Compiling tce_ao2e_cholesky_4d.F... +Compiling tce_jacobi_lr1.F... Compiling e2_offset_2_offset.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' +Compiling tce_jacobi_lr2.F... Compiling get_block_ind.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' +Compiling tce_jacobi_lr3.F... Compiling get_block_ind_sf.F... get_block_ind.F:200:72: @@ -89966,6 +90003,7 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +Compiling tce_jacobi_lr4.F... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... get_block_ind_sf.F:188:72: @@ -90028,7 +90066,9 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' Compiling tce_mo2e_offset_size.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -90131,14 +90171,6 @@ | ^ note: 'size_last' was declared here Compiling atpart_nalength.F... -Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o -echo /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' -Making all in gradients -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/gradients' Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... @@ -90153,6 +90185,7 @@ | ^ note: 'ibuba' was declared here Compiling tce_restart.F... +Compiling tce_restart_triples.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -90163,16 +90196,33 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_restart_triples.F... +Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o Compiling tce_restart_quadruples.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/gradients' +echo /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' +Making all in gradients +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/gradients' Compiling tce_dens_hh_offset.F... Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... +Compiling get_mo_rdm_ph.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/gradients' +Compiling get_mo_rdm_pp.F... +Compiling ao_rdm_write.F... +Compiling tce_prop_start.F... +Compiling tce_property.F... +Compiling tce_diagnose_t1.F... +Compiling tce_fourindex_driver.F... +Compiling tce_fock_create.F... +Compiling tce_multipole_create.F... Compiling tce_gradient.F... +Compiling tce_reference_check.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -90189,26 +90239,6 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling get_mo_rdm_ph.F... -Compiling ccsd_energy.F... -Compiling get_mo_rdm_pp.F... -Compiling ccsd_left.F... -Compiling ao_rdm_write.F... -Compiling ccsd_gradient.F... -Compiling tce_prop_start.F... -Compiling ccsd_1pdm_hh_mo.F... -Compiling tce_property.F... -Compiling ccsd_1pdm_pp_mo.F... -Compiling tce_diagnose_t1.F... -Compiling ccsd_1pdm_hp_mo.F... -Compiling tce_fourindex_driver.F... -Compiling ccsd_1pdm_ph_mo.F... -Compiling tce_fock_create.F... -Compiling ccsd_2pdm_hhhh_mo.F... -Compiling tce_multipole_create.F... -Compiling ccsd_2pdm_hhhp_mo.F... -Compiling tce_reference_check.F... -Compiling ccsd_2pdm_hhpp_mo.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -90217,116 +90247,116 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_energy.F... Compiling tce_fourindex_cleanup.F... -Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_left.F... Compiling tce_fock_destroy.F... -Compiling ccsd_2pdm_hphp_mo.F... +Compiling ccsd_gradient.F... Compiling tce_multipole_destroy.F... -Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_1pdm_hh_mo.F... Compiling tce_create_t1.F... -Compiling ccsd_2pdm_pphh_mo.F... +Compiling ccsd_1pdm_pp_mo.F... Compiling tce_create_t2.F... -Compiling ccsd_2pdm_pphp_mo.F... +Compiling ccsd_1pdm_hp_mo.F... Compiling tce_create_t3.F... -Compiling ccsd_2pdm_pppp_mo.F... -Compiling zvec_x_a_a.F... +Compiling ccsd_1pdm_ph_mo.F... Compiling tce_create_t4.F... -Compiling zvec_x_a_b_a.F... +Compiling ccsd_2pdm_hhhh_mo.F... Compiling tce_create_x1.F... -Compiling zvec_x_a_b_b.F... +Compiling ccsd_2pdm_hhhp_mo.F... Compiling tce_create_x2.F... -Compiling zvec_x_a_c_a.F... +Compiling ccsd_2pdm_hhpp_mo.F... Compiling tce_create_x3.F... -Compiling zvec_x_a_c_b.F... +Compiling ccsd_2pdm_hphh_mo.F... Compiling tce_create_x4.F... -Compiling zvec_x_a_d.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling tce_create_y1.F... -Compiling zvec_x_a_e_a.F... +Compiling ccsd_2pdm_hppp_mo.F... Compiling tce_create_y2.F... -Compiling zvec_x_a_e_b.F... +Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_create_y3.F... -Compiling zvec_x_a_f_a.F... +Compiling ccsd_2pdm_pphp_mo.F... Compiling tce_create_y4.F... -Compiling zvec_x_a_f_b.F... +Compiling ccsd_2pdm_pppp_mo.F... Compiling tce_clone_x1.F... -Compiling zvec_x_b_a_a.F... +Compiling zvec_x_a_a.F... Compiling tce_clone_x2.F... -Compiling zvec_x_b_a_b.F... +Compiling zvec_x_a_b_a.F... Compiling tce_clone_x3.F... -Compiling zvec_x_b_b_a.F... +Compiling zvec_x_a_b_b.F... Compiling tce_clone_x4.F... -Compiling zvec_x_b_b_b.F... +Compiling zvec_x_a_c_a.F... Compiling tce_clone_y1.F... -Compiling zvec_x_b_c.F... -Compiling zvec_x_b_d_a.F... +Compiling zvec_x_a_c_b.F... Compiling tce_clone_y2.F... -Compiling zvec_x_b_d_b.F... Compiling tce_clone_y3.F... +Compiling zvec_x_a_d.F... Compiling tce_clone_y4.F... -Compiling zvec_x_b_e_a.F... +Compiling zvec_x_a_e_a.F... +Compiling zvec_x_a_e_b.F... Compiling tce_t1_offset_new.F... -Compiling zvec_x_b_e_b.F... +Compiling zvec_x_a_f_a.F... Compiling tce_t2_offset_new.F... -Compiling zvec_x_b_f.F... +Compiling zvec_x_a_f_b.F... Compiling tce_t3_offset_new.F... -Compiling zvec_x_c_a.F... +Compiling zvec_x_b_a_a.F... Compiling tce_t4_offset_new.F... -Compiling zvec_x_c_b.F... -Compiling ccsd_zvec.F... +Compiling zvec_x_b_a_b.F... Compiling tce_x1_offset_new.F... -Compiling wdm_hh_mo_a.F... +Compiling zvec_x_b_b_a.F... Compiling tce_x2_offset_new.F... +Compiling zvec_x_b_b_b.F... Compiling tce_x3_offset_new.F... -Compiling wdm_hh_mo_b_a_a.F... -Compiling wdm_hh_mo_b_a_b.F... +Compiling zvec_x_b_c.F... Compiling tce_x4_offset_new.F... +Compiling zvec_x_b_d_a.F... Compiling tce_y1_offset_new.F... -Compiling wdm_hh_mo_b_b_a.F... +Compiling zvec_x_b_d_b.F... Compiling tce_y2_offset_new.F... -Compiling wdm_hh_mo_b_b_b.F... +Compiling zvec_x_b_e_a.F... Compiling tce_y3_offset_new.F... -Compiling wdm_hh_mo_c_a.F... Compiling tce_y4_offset_new.F... -Compiling wdm_hh_mo_c_b_a.F... +Compiling zvec_x_b_e_b.F... +Compiling zvec_x_b_f.F... Compiling tce_ccsd_driver.F... -Compiling wdm_hh_mo_c_b_b.F... +Compiling zvec_x_c_a.F... Compiling tce_ccsdt_driver.F... -Compiling wdm_hh_mo_c_c_a.F... +Compiling zvec_x_c_b.F... Compiling tce_ccsdtq_driver.F... +Compiling ccsd_zvec.F... Compiling tce_ccsd_perturbative.F... -Compiling wdm_hh_mo_c_c_b.F... +Compiling wdm_hh_mo_a.F... Compiling tce_ccsd_lambda_perturbative.F... -Compiling wdm_hh_mo_c_d.F... +Compiling wdm_hh_mo_b_a_a.F... Compiling tce_ccsd_lambda_driver.F... -Compiling wdm_hh_mo_c_e_a.F... +Compiling wdm_hh_mo_b_a_b.F... Compiling tce_ccsdt_lambda_driver.F... -Compiling wdm_hh_mo_c_e_b.F... -Compiling wdm_hh_mo_c_f_a.F... +Compiling wdm_hh_mo_b_b_a.F... Compiling tce_ccsdtq_lambda_driver.F... -Compiling wdm_hh_mo_c_f_b.F... +Compiling wdm_hh_mo_b_b_b.F... Compiling tce_ccsd_response_driver.F... -Compiling wdm_hh_mo_d.F... +Compiling wdm_hh_mo_c_a.F... Compiling tce_ccsdt_response_driver.F... +Compiling wdm_hh_mo_c_b_a.F... Compiling tce_ccsdtq_response_driver.F... -Compiling wdm_hp_mo_a.F... +Compiling wdm_hh_mo_c_b_b.F... Compiling tce_ccsd_symm_polar.F... -Compiling wdm_hp_mo_b_a_a.F... -Compiling wdm_hp_mo_b_a_b.F... +Compiling wdm_hh_mo_c_c_a.F... Compiling tce_ccsdt_symm_polar.F... -Compiling wdm_hp_mo_b_b_a.F... +Compiling wdm_hh_mo_c_c_b.F... Compiling tce_ccsdtq_symm_polar.F... -Compiling wdm_hp_mo_b_b_b.F... +Compiling wdm_hh_mo_c_d.F... Compiling tce_ccsd_lambda_response_driver.F... -Compiling wdm_hp_mo_b_c.F... +Compiling wdm_hh_mo_c_e_a.F... Compiling tce_ccsd_asym_polar.F... -Compiling wdm_hp_mo_b_d_a.F... +Compiling wdm_hh_mo_c_e_b.F... Compiling tce_ccsd_hyperpolar.F... -Compiling wdm_hp_mo_b_d_b.F... +Compiling wdm_hh_mo_c_f_a.F... Compiling tce_ao2e_new.F... +Compiling wdm_hh_mo_c_f_b.F... Compiling tce_mo2e_new.F... -Compiling wdm_hp_mo_b_e_a.F... +Compiling wdm_hh_mo_d.F... Compiling tce_tile_new.F... -Compiling wdm_hp_mo_b_e_b.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -90335,8 +90365,18 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling wdm_hp_mo_b_f.F... +Compiling wdm_hp_mo_a.F... Compiling tce_init_new.F... +tce_tile_new.F:451:72: + + 451 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:387:23: + + 387 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -90377,19 +90417,19 @@ 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 wdm_hp_mo_c.F... +Compiling wdm_hp_mo_b_a_a.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... -tce_tile_new.F:451:72: +Compiling wdm_hp_mo_b_a_b.F... +tce_tile_new.F:750:72: - 451 | oatiles(1)=nblocks_a + 750 | oatiles(1)=nblocks_a | ^ Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:387:23: +tce_tile_new.F:686:23: - 387 | integer nblocks_a,nblocks_ia + 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling wdm_pp_mo_a.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... tce_init_new.F:602:10: @@ -90401,25 +90441,15 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling wdm_pp_mo_b_a_a.F... -tce_tile_new.F:750:72: - - 750 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:686:23: - - 686 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here +Compiling wdm_hp_mo_b_b_a.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling wdm_pp_mo_b_a_b.F... +Compiling wdm_hp_mo_b_b_b.F... Compiling tce_ao2e_disk.F... Compiling tce_mo2e_disk.F... -Compiling wdm_pp_mo_b_b_a.F... -Compiling wdm_pp_mo_b_b_b.F... +Compiling wdm_hp_mo_b_c.F... +Compiling wdm_hp_mo_b_d_a.F... Compiling tce_mo2e_disk_2eorb.F... -Compiling wdm_pp_mo_b_c.F... +Compiling wdm_hp_mo_b_d_b.F... Compiling tce_mo2e_incore_2eorb.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: @@ -90441,8 +90471,10 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling wdm_pp_mo_b_d_a.F... +Compiling wdm_hp_mo_b_e_a.F... Compiling tce_mo2e_incore_2eorb_split.F... +Compiling wdm_hp_mo_b_e_b.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -90463,33 +90495,12 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling wdm_pp_mo_b_d_b.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling wdm_pp_mo_b_e_a.F... +Compiling wdm_hp_mo_b_f.F... Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling wdm_pp_mo_b_e_b.F... +Compiling wdm_hp_mo_c.F... Compiling tce_mo2e_2emet3.F... -Compiling wdm_pp_mo_b_f.F... -tce_mo2e_hybrid_2eorb_split.F:262:11: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:102:33: - - 102 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^ -note: 'size_max2' declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:97:41: - - 97 | integer key_4af,offset_4af,size_4af - | ^ -note: 'size_4af' was declared here +Compiling tce_mo2e_2emet3_n5.F... +Compiling wdm_pp_mo_a.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -90500,8 +90511,6 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_grad_tidy.F... tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba @@ -90513,9 +90522,27 @@ | ^ note: 'ibuba' was declared here Compiling tce_mo2e_2emet4.F... -Compiling tce_ccsd_1prdm.F... -Compiling tce_mo2e_2emet4_n5.F... -Compiling tce_dens_hhhh_offset.F... +tce_mo2e_hybrid_2eorb_split.F:262:11: + + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_hybrid_2eorb_split.F:102:33: + + 102 | integer size_max1,size_max2,ip_max1,ip_max2 + | ^ +note: 'size_max2' declared here +tce_mo2e_hybrid_2eorb_split.F:262:11: + + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_hybrid_2eorb_split.F:97:41: + + 97 | integer key_4af,offset_4af,size_4af + | ^ +note: 'size_4af' was declared here +Compiling wdm_pp_mo_b_a_a.F... tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -90526,7 +90553,12 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_mo2e_2emet4_n5.F... +Compiling wdm_pp_mo_b_a_b.F... +Compiling wdm_pp_mo_b_b_a.F... Compiling get_hash_block_ma.F... +Compiling wdm_pp_mo_b_b_b.F... +Compiling ccsd_energy_loc.F... tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -90537,18 +90569,16 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_dens_hhhp_offset.F... -Compiling ccsd_energy_loc.F... -Compiling tce_dens_hhpp_offset.F... +Compiling wdm_pp_mo_b_c.F... Compiling cc2_energy.F... -Compiling tce_dens_hphh_offset.F... +Compiling wdm_pp_mo_b_d_a.F... Compiling ccsd_lambda.F... -Compiling tce_dens_hphp_offset.F... +Compiling wdm_pp_mo_b_d_b.F... Compiling ccsd_lr_alpha.F... +Compiling wdm_pp_mo_b_e_a.F... Compiling ccsd_qr_beta.F... -Compiling tce_dens_hppp_offset.F... +Compiling wdm_pp_mo_b_e_b.F... Compiling tce_dgeev.F... -Compiling tce_dens_pphh_offset.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -90559,10 +90589,10 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here +Compiling wdm_pp_mo_b_f.F... Compiling tce_schmidt.F... -Compiling tce_dens_pphp_offset.F... Compiling tensor_read_write.F... -Compiling tce_dens_pppp_offset.F... +Compiling tce_grad_tidy.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -90580,17 +90610,15 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_diis_act.F... -Compiling tce_zvec_x1_offset.F... +Compiling tce_ccsd_1prdm.F... +Compiling tce_dens_hhhh_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_2pdm_offset.F... +Compiling tce_dens_hhhp_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling put_2pdm_hhhh.F... -Compiling put_2pdm_hhhp.F... +Compiling tce_dens_hhpp_offset.F... Compiling tce_t2a_offset.F... -Compiling put_2pdm_hhpp.F... +Compiling tce_dens_hphh_offset.F... Compiling tce_x2a_offset.F... -Compiling put_2pdm_hphh.F... -Compiling new_ga4ind_N5.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -90601,8 +90629,8 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling put_2pdm_hphp.F... -Compiling new4ind_N5_osu.F... +Compiling tce_dens_hphp_offset.F... +Compiling new_ga4ind_N5.F... tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba @@ -90613,41 +90641,54 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_dens_hppp_offset.F... +Compiling new4ind_N5_osu.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 put_2pdm_hppp.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling put_2pdm_pphh.F... +Compiling tce_dens_pphh_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling put_2pdm_pphp.F... -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: +Compiling tce_dens_pphp_offset.F... +Compiling tce_eom_xguess.F... +Compiling tce_dens_pppp_offset.F... +Compiling tce_eom_yguess.F... +Compiling tce_zvec_x1_offset.F... +Compiling ma_transpose.F... +Compiling tce_2pdm_offset.F... +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - 700 | key_end(i)=ibuba + 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:34: +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: - 86 | integer imaxp12,istart,ibuba,sumx + 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_eom_xguess.F... -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: +Compiling put_2pdm_hhhh.F... +tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - 738 | key_end(i)=ibuba + 700 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: +tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling put_2pdm_hhhp.F... +Compiling put_2pdm_hhpp.F... +Compiling put_2pdm_hphh.F... +Compiling put_2pdm_hphp.F... +Compiling put_2pdm_hppp.F... +Compiling put_2pdm_pphh.F... +Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... -Compiling tce_eom_yguess.F... Compiling tce_1pdm_offset.F... -Compiling ma_transpose.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce' Compiling put_1pdm_hh.F... Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... @@ -90657,7 +90698,6 @@ Compiling ao_tiles.F... Compiling btrans1.F... Compiling ao_1prdm_write.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce' Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... tce_grad_force.F:202:63: @@ -90884,6 +90924,23 @@ Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... Compiling m2_dot_m1t1.F... +Compiling ccsd_t_restart.F... +ccsd_t_restart.F:82:21: + + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_t_restart.F:87:23: + + 62 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 87 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). 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) @@ -90904,23 +90961,6 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here -Compiling ccsd_t_restart.F... -ccsd_t_restart.F:82:21: - - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_t_restart.F:87:23: - - 62 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 87 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... @@ -90946,7 +90986,6 @@ Compiling c1_c1.F... Compiling c2_c2.F... Compiling cr_eomccsd_t.F... -Compiling cr_eomccsd_t_gr.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -90967,6 +91006,7 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling cr_eomccsd_t_gr.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) @@ -93013,10 +93053,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_mrcc_macpy.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/ccsd' Compiling tce_mrcc_fillindexarray.F... Compiling tce_mrcc_uhf.F... tce_mrcc_tile.F:671:72: @@ -93029,11 +93065,14 @@ 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/include' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/include' +Making all in ccsd +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/ccsd' Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... Compiling tce_mrcc_mo2e.F... Compiling tce_mrcc_ao2e.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/ccsd' Compiling tce_subnxtask.F... tce_subnxtask.F:85:72: @@ -93047,15 +93086,14 @@ note: '__result_nxtasksub' was declared here Compiling tce_mrcc_sublock.c... Compiling eaf_mrcc.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/ccsd' Compiling tce_t3ac_offset.F... Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... -Compiling mr_ccsd_e.F... Compiling tce_mrcc_force_orben.F... -Compiling mr_ccsd_t1.F... Compiling tce_mrcc_diis_init.F... -Compiling mr_ccsd_t2.F... Compiling tce_mrcc_heff.F... +Compiling tce_mrcc_diis.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -93072,18 +93110,25 @@ 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(8)/REAL(8)). -Compiling mr_ccsd_dcl.F... -Compiling tce_mrcc_diis.F... -Compiling T2_C2_1.F... Compiling tce_mrcc_jacobi_t1.F... -Compiling T2_C2.F... +Compiling mr_ccsd_e.F... Compiling tce_mrcc_jacobi_t2.F... -Compiling T2_pg_C2_1.F... +Compiling mr_ccsd_t1.F... Compiling tce_mrcc_gacp.F... -Compiling T2_pg_C2.F... +Compiling mr_ccsd_t2.F... Compiling tce_mrcc_daxfile.F... +Compiling mr_ccsd_dcl.F... Compiling tce_mrcc_diis_tidy.F... +Compiling T2_C2_1.F... Compiling tce_jacobi_sub_t1.F... +Compiling T2_C2.F... +Compiling tce_jacobi_sub_t2.F... +Compiling T2_pg_C2_1.F... +Compiling tce_mrcc_c1.F... +Compiling T2_pg_C2.F... +Compiling tce_mrcc_c1_offset.F... +Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... tce_mrcc_heff.F:1621:28: 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN @@ -93094,11 +93139,6 @@ 1506 | INTEGER count | ^ note: 'count' was declared here -Compiling tce_jacobi_sub_t2.F... -Compiling tce_mrcc_c1.F... -Compiling tce_mrcc_c1_offset.F... -Compiling tce_mrcc_c2.F... -Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... @@ -93182,6 +93222,7 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/uss' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/uss' Compiling tce_uss_offdiagonal_1.F... +Compiling tce_uss_offdiagonal_2.F... tce_uss_offdiagonal_1.F:376:11: 376 | if(ioff1.ne.ioff) then @@ -93192,7 +93233,6 @@ 38 | integer sizenew,ihashold,ioff,sizenew1,ioff1,ioff2 | ^ note: 'ioff' was declared here -Compiling tce_uss_offdiagonal_2.F... Compiling tce_uss_offdiagonal_3.F... tce_uss_offdiagonal_2.F:417:11: @@ -93205,16 +93245,6 @@ | ^ note: 'ioff' was declared here Compiling tce_uss_offdiagonal_4.F... -tce_uss_offdiagonal_4.F:80:72: - - 80 | &b,t_h2b,t_h3b,t_h4b,t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_r4a' is used uninitialized [-Wuninitialized] -tce_uss_offdiagonal_4.F:33:25: - - 33 | integer l_r4a,k_r4a - | ^ -note: 'k_r4a' declared here tce_uss_offdiagonal_3.F:462:11: 462 | if(ioff1.ne.ioff) then @@ -93225,6 +93255,16 @@ 57 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^ note: 'ioff' was declared here +tce_uss_offdiagonal_4.F:80:72: + + 80 | &b,t_h2b,t_h3b,t_h4b,t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_r4a' is used uninitialized [-Wuninitialized] +tce_uss_offdiagonal_4.F:33:25: + + 33 | integer l_r4a,k_r4a + | ^ +note: 'k_r4a' declared here Compiling ccsd_r3.F... tce_uss_offdiagonal_4.F:465:11: @@ -93272,6 +93312,7 @@ 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)) @@ -93288,7 +93329,6 @@ 418 | call ga_brdcst(msg_smd,g, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling mm_vdw.F... Compiling mm_bond.F... Compiling mm_bond_coords.F... mm_bond.F:1508:72: @@ -93481,6 +93521,7 @@ 420 | integer i_i, i_j | ^ note: 'i_j' was declared here +Compiling mm_vdw_coords.F... mm_link.F:828:72: 828 | rh = rq - (rq-rl)*a @@ -93501,7 +93542,6 @@ 812 | double precision rq,rl,rh | ^ note: 'rq' was declared here -Compiling mm_vdw_coords.F... Compiling mm_bq.F... Compiling mm_neb.F... Compiling mm_cons.F... @@ -94443,14 +94483,6 @@ Compiling gw_cdgw_buildin_graph.F... Compiling gw_cdgw_buildpi.F... Compiling gw_cdgw_buildrn_minres.F... -gw_cdgw_buildrn_minres.F:207:28: - - 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) - | 2 -...... - 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_buildpi.F:298:20: 298 | elseif (dorfp) then @@ -94461,6 +94493,14 @@ 40 | logical ok,dorfp | ^ note: 'dorfp' was declared here +gw_cdgw_buildrn_minres.F:207:28: + + 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) + | 2 +...... + 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_buildrn_minres.F:192:72: 192 | $ (0.5d0/(temp - arg))**2) ) @@ -98214,7 +98254,7 @@ converting tce_subnxtask.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 32-bit integers for BLAS/LAPACK converting eaf_mrcc.F to 32-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.1343146 +Could not open file: tce_mrcc_sublock.F.292731 converting tce_t3ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_refs_sym.F to 32-bit integers for BLAS/LAPACK @@ -99302,12 +99342,12 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.2' dh_md5sums dh_builddeb +dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.2-2_arm64.deb'. dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.2-2_arm64.deb'. -dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.2-2_arm64.deb'. dpkg-deb: building package 'nwchem' in '../nwchem_7.2.2-2_all.deb'. -dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.2-2_arm64.deb'. -dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.2-2_arm64.deb'. dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.2-2_all.deb'. +dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.2-2_arm64.deb'. +dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.2-2_arm64.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.2-2_arm64.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.2-2_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -99315,12 +99355,14 @@ 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/2383049/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2383049/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/2080613 and its subdirectories -I: Current time: Mon Apr 29 01:27:26 -12 2024 -I: pbuilder-time-stamp: 1714397246 +I: removing directory /srv/workspace/pbuilder/2383049 and its subdirectories +I: Current time: Mon Jun 2 14:02:33 +14 2025 +I: pbuilder-time-stamp: 1748822553