Diff of the two buildlogs: -- --- b1/build.log 2024-06-05 22:34:13.026251419 +0000 +++ b2/build.log 2024-06-05 09:38:50.305543784 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Tue Jun 4 21:38:57 -12 2024 -I: pbuilder-time-stamp: 1717580337 +I: Current time: Wed Jul 9 02:31:32 +14 2025 +I: pbuilder-time-stamp: 1751977892 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/2969968/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/3427667/tmp/hooks/D01_modify_environment starting +debug: Running on ionos5-amd64. +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 Jul 8 12:32 /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/3427667/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/3427667/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='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='amd64' + 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]="x86_64-pc-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=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='8cf85b33d0a84931aaaad53748e4756f' - 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='2969968' - PS1='# ' - PS2='> ' + INVOCATION_ID=1c516876cacf40db8e0bd813da98f716 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-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=3427667 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.QyTBgvnV/pbuilderrc_CuvR --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.QyTBgvnV/b1 --logfile b1/build.log nwchem_7.2.2-2.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + 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.QyTBgvnV/pbuilderrc_5bZ0 --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.QyTBgvnV/b2 --logfile b2/build.log nwchem_7.2.2-2.dsc' + SUDO_GID=110 + SUDO_UID=105 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos1-amd64 6.1.0-21-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.90-1 (2024-05-03) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.7.12+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.7.12-1~bpo12+1 (2024-05-06) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Jun 5 07:42 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2969968/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Jul 6 14:05 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/3427667/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -298,7 +330,7 @@ Get: 146 http://deb.debian.org/debian unstable/main amd64 python3.11-dev amd64 3.11.9-1 [501 kB] Get: 147 http://deb.debian.org/debian unstable/main amd64 python3-dev amd64 3.11.8-1 [26.1 kB] Get: 148 http://deb.debian.org/debian unstable/main amd64 libscalapack-mpich-dev amd64 2.2.1-3.1 [9760 B] -Fetched 148 MB in 6s (23.3 MB/s) +Fetched 148 MB in 2s (65.7 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.11-minimal:amd64. (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 ... 19705 files and directories currently installed.) @@ -778,8 +810,8 @@ Setting up tzdata (2024a-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Wed Jun 5 09:59:07 UTC 2024. -Universal Time is now: Wed Jun 5 09:59:07 UTC 2024. +Local time is now: Tue Jul 8 12:33:07 UTC 2025. +Universal Time is now: Tue Jul 8 12:33:07 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -933,7 +965,11 @@ 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/3427667/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/3427667/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 @@ -946,7 +982,7 @@ make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.2' rm -rf /build/reproducible-path/nwchem-7.2.2/pristine-src /build/reproducible-path/nwchem-7.2.2/build-mpich /build/reproducible-path/nwchem-7.2.2/build-openmpi dh_testdir -(cd /build/reproducible-path/nwchem-7.2.2/src && make -j 20 realclean) +(cd /build/reproducible-path/nwchem-7.2.2/src && make -j 42 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.2/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" @@ -960,16 +996,16 @@ for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$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 @@ -9708,7 +9744,7 @@ rm -f *.db movecs fort.41 fort.44 rm -f util/util_version.F make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/src' -(cd /build/reproducible-path/nwchem-7.2.2/doc && make -j 20 realclean) +(cd /build/reproducible-path/nwchem-7.2.2/doc && make -j 42 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.2/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/doc' @@ -9785,17 +9821,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX64; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 20 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 42 nwchem_config); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 20 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 42 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ - (cd ${NWCHEM_TOP}/src && make -j 20); \ - (cd ${NWCHEM_TOP}/src/util && make -j 20); \ - (cd ${NWCHEM_TOP}/src && make -j 20 link); \ + (cd ${NWCHEM_TOP}/src && make -j 42); \ + (cd ${NWCHEM_TOP}/src/util && make -j 42); \ + (cd ${NWCHEM_TOP}/src && make -j 42 link); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 20 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 42 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX64/nwchem ${NWCHEM_TOP}/bin/LINUX64/nwchem.${mpi_flavor}; \ done @@ -9812,27 +9848,27 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -echo "# Request modules from user: pnnl" >> nwchem_config.h +cp util_module_avail_F.begin ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$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_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> 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 -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "CONFIG_LIBS = " >> nwchem_config.h +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../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 -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 -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 "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG @@ -9854,19 +9890,19 @@ done echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "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 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 "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 cat util_module_avail_F.end >> ../util/util_module_avail.F -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 +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 echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG @@ -11376,6 +11412,8 @@ | 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... +Compiling bas_blasP.F... basis.F:2081:62: 2057 | status = status .and. rtdb_put(rtdb,tmp,mt_int,1,ntagsin) @@ -11392,8 +11430,6 @@ 2722 | if (rtdb_get(rtdb, 'basis:nbasis', MT_INT, 1, nbasis_rtdb)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling bas_blas.F... -Compiling bas_blasP.F... Compiling bas_vec_info.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/basis' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwcutil.lock @@ -11409,30 +11445,8 @@ Compiling geom_input.F... Compiling geom_input2.F... Compiling geom_3d.F... -geom.F:1105:11: - - 1101 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) - | 2 -...... - 1105 | $ coords(1,1,geom)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -geom.F:602:11: - - 357 | if (rtdb_get(rtdb, 'geometry:ngeom', mt_int, 1, ngeom_rtdb)) - | 2 -...... - 602 | $ coords(1,1,geom)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -geom.F:2406:30: - - 2406 | geom_isbq = inp_compare(0,tag,'bq') - | 1 -...... - 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... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -11449,8 +11463,6 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling geom_2d.F... -Compiling geom_1d.F... Compiling geom_numcore.F... geom_numcore.F:106:51: @@ -11468,6 +11480,30 @@ 111 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +geom.F:1105:11: + + 1101 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) + | 2 +...... + 1105 | $ coords(1,1,geom)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +geom.F:602:11: + + 357 | if (rtdb_get(rtdb, 'geometry:ngeom', mt_int, 1, ngeom_rtdb)) + | 2 +...... + 602 | $ coords(1,1,geom)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +geom.F:2406:30: + + 2406 | geom_isbq = inp_compare(0,tag,'bq') + | 1 +...... + 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_checksum.F... Compiling geom_print_ecce.F... Compiling geom_freeze.F... @@ -11569,6 +11605,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling memory_input.F... Compiling input_set.F... +Compiling input_title.F... input_set.F:173:12: 170 | $ int_mb(i_values)) @@ -11577,7 +11614,6 @@ 173 | $ dbl_mb(i_values)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling input_title.F... Compiling get_inp_file.F... Compiling memory_def.F... Compiling speech_input.F... @@ -11770,6 +11806,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling task_thermo.F... +Compiling task_et.F... task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11778,7 +11815,6 @@ 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_et.F... task_et.F:46:57: 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) @@ -12042,7 +12078,6 @@ Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... -Compiling two_ind_trn.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -12051,6 +12086,7 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling two_ind_trn.F... Compiling util_pname.F... Compiling sread.F... Compiling swrite.F... @@ -12289,7 +12325,6 @@ 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... -Compiling util_ga_test.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -12306,6 +12341,7 @@ 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_ga_test.F... Compiling util.c... util_ga_test.F:1198:35: @@ -12396,6 +12432,7 @@ 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +Compiling util_ndim_test.F... util_patch_test.F:649:33: 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) @@ -12444,7 +12481,6 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling util_ndim_test.F... Compiling util_perf_test.F... Compiling util_test_lu.F... Compiling util_test_eig.F... @@ -12565,6 +12601,7 @@ ./util_scalapack_info.bash Compiling util_fadvise.c... Compiling ga_conjg.F... +Compiling nwmolden.F... ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -12615,7 +12652,6 @@ 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 nwmolden.F... Compiling ao_1prdm_read.F... Compiling ao_1prdm_write.F... Compiling util_strips.F... @@ -12645,9 +12681,9 @@ Compiling md5.c... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/util/md5' Compiling ga_matpow.F... -Compiling util_pack.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... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12662,10 +12698,10 @@ 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 dabsmax.F... +Compiling util_version.F... +Compiling dfill.F... grep: aru.tmp: No such file or directory grep: aru.tmp: No such file or directory -Compiling dfill.F... -Compiling util_version.F... Compiling ifill.f... Compiling util_scalapack_info.F... Compiling mabyte_fill.F... @@ -12689,6 +12725,7 @@ Compiling stpr_sjacobi.F... Compiling util_memcpy.c... Compiling ga_accback.c... +Compiling ga_asymmetr.c... util_rsg.f:139:72: 139 | h = g * p / r @@ -12709,8 +12746,8 @@ 42 | double precision b,c,f,g,h,p,r,s,t,util_epslon,util_pythag | ^ note: 'c' was declared here -Compiling ga_asymmetr.c... Compiling util_gnxtval.c... +Compiling nxtask.F... util_rsg.f:325:72: 325 | 60 b(j,i) = x / y @@ -12721,7 +12758,6 @@ 256 | double precision x,y | ^ note: 'y' was declared here -Compiling nxtask.F... nxtask.F:125:72: 125 | end @@ -12732,9 +12768,8 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -Compiling util_mirror.F... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -Compiling ga_copy_dz.F... +Compiling util_mirror.F... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -12743,7 +12778,9 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ga_copy_dz.F... Compiling dgami.f... +Compiling util_eri_cholesky.F... dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -12764,7 +12801,6 @@ 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... @@ -12860,6 +12896,9 @@ 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; + | ^~~~~~ clustrxx4.c: In function 'clustrinv4_': clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 84 | DoublePrecision eps; @@ -12870,9 +12909,6 @@ clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 78 | Integer me, naproc, Zvec; | ^~~~~~ -clustrxx5.c:128:11: warning: 'myindx' may be used uninitialized [-Wmaybe-uninitialized] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~~~ Compiling pstein4.c... Compiling pstein5.c... pstein5.c: In function 'pstein5': @@ -13982,7 +14018,6 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -Compiling pstebz11.c... pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -13995,6 +14030,7 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ +Compiling pstebz11.c... pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -14147,12 +14183,12 @@ (cd ./comm; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/peigs/comm' Compiling mxbrod.F... -Compiling mxcombv1.F... mxbrod.F:84:20: 84 | integer srcpos | ^ Warning: 'srcpos' may be used uninitialized [-Wmaybe-uninitialized] +Compiling mxcombv1.F... mxcombv1.F:135:28: 135 | integer prtnr, prtlpos @@ -14507,7 +14543,6 @@ note: this is the location of the previous definition Compiling exact_mem.F... Compiling exactd_mem.F... -Compiling int_1cg.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -14516,6 +14551,7 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling int_1cg.F... Compiling int_1e3ov.F... Compiling int_1estv.F... Compiling int_2e2c.F... @@ -14565,7 +14601,6 @@ Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... -Compiling intd_init.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -14590,7 +14625,7 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intd_1e3ov.F... +Compiling intd_init.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -14599,9 +14634,9 @@ 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intd_1e3ov.F... Compiling intbd_init4c.F... Compiling intbd_2e4c.F... -Compiling intbdd_init4c.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -14618,6 +14653,7 @@ 293 | call ycopy((3*nint_s),0.0d00,0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... intbdd_2e4c.F:236:25: @@ -14970,6 +15006,44 @@ 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) + | 1 +Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) +texas_face.F:1463:48: + + 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then + | 2 +...... + 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +texas_face.F:1552:19: + + 1552 | common /ganz/ ll9(9) ,na,nn4(4) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) +texas_face.F:1159:19: + + 1159 | common /ganz/ lcore,iov,last,nganz(67) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) +texas_face.F:523:25: + + 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) +texas_face.F:1757:25: + + 1757 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) +texas_face.F:1917:25: + + 1917 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -15085,11 +15159,6 @@ 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1064:72: - - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) - | 1 -Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -15100,14 +15169,6 @@ 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1463:48: - - 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then - | 2 -...... - 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) @@ -15233,31 +15294,6 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1552:19: - - 1552 | common /ganz/ ll9(9) ,na,nn4(4) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (112 vs 672 bytes) -texas_face.F:1159:19: - - 1159 | common /ganz/ lcore,iov,last,nganz(67) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) -texas_face.F:523:25: - - 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) -texas_face.F:1757:25: - - 1757 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -texas_face.F:1917:25: - - 1917 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) Compiling big_service.F... big_service.F:805:72: @@ -16152,6 +16188,8 @@ Compiling prepint.F... Compiling lab_reorder.F... Compiling rt123.F... +Compiling shells.F... +Compiling time.f... precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -16182,8 +16220,6 @@ 1606 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here -Compiling shells.F... -Compiling time.f... Compiling zeroint.F... zeroint.F:41:72: @@ -16295,26 +16331,6 @@ :11:0: note: this is the location of the previous definition -precalc2.F:488:24: - - 488 | est_ip=1.d0 - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:24: - - 517 | est_jp=1.d0 - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:584:72: - - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:25: - - 562 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here Compiling uniq_pairs.F... uniq_pairs.F:73:72: @@ -16353,6 +16369,26 @@ 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:488:24: + + 488 | est_ip=1.d0 + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:517:24: + + 517 | est_jp=1.d0 + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:584:72: + + 584 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:562:25: + + 562 | factab=abs( est_is*est_js ) + | ^ +note: 'factab' was declared here Compiling derivat.F... Compiling convert.f... Compiling test_calc2.f... @@ -16856,13 +16892,12 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/NWints/dk' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/NWints/dk' Compiling int_1edk_ga.F... -Compiling dk_input.F... int_1edk_ga.F:194:13: 194 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling dkdiv_energy.F... +Compiling dk_input.F... dk_input.F:110:61: 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) @@ -16871,6 +16906,7 @@ 110 | if (.not. rtdb_put(rtdb, 'doug_kroll:type', mt_int, 1, dk_type)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dkdiv_energy.F... Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... int_1edkso_ga.F:182:13: @@ -16900,7 +16936,6 @@ Compiling orderd.F... Compiling atcond.F... Compiling denat.F... -Compiling hamild.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -16909,6 +16944,7 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling hamild.F... Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... @@ -16969,7 +17005,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ga_atom_blk.F... Compiling scf.F... -Compiling scf_input.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -16986,7 +17021,7 @@ 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling schwarz_init.F... +Compiling scf_input.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -17003,6 +17038,7 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling schwarz_init.F... Compiling vectors_inp.F... vectors_inp.F:234:51: @@ -17028,6 +17064,7 @@ Compiling vectors.F... Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... +Compiling mull_pop.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -17084,7 +17121,6 @@ 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 mull_pop.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -17279,7 +17315,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling rohf.F... -Compiling rohf_nr_sol.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -17288,6 +17323,7 @@ 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling rohf_nr_sol.F... Compiling rohf_wrap.F... rohf_wrap.F:209:58: @@ -17364,7 +17400,6 @@ Compiling fock_2e_file.F... Compiling rohf_hxx.F... Compiling rohf_fock.F... -Compiling rohf_fock2g.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -17397,6 +17432,7 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_fock2g.F... Compiling scf_movecs.F... scf_movecs.F:94:40: @@ -17859,7 +17895,6 @@ Compiling rohf_jkfac.F... Compiling uhf_jkfac.F... Compiling rohf_hessv3.F... -Compiling fock_2e_cam.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -17913,6 +17948,7 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +Compiling fock_2e_cam.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -17997,8 +18033,6 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/ddscf/fast' Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... -Compiling fock_labscal.F... -Compiling fock_2e_c.F... fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -18019,14 +18053,18 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) +Compiling 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 cheby.F... -Compiling fock_densc.F... +Compiling schwarz_sh.F... Compiling fastj.F... -Compiling schwarz_atom.F... +Compiling int2e_file.F... Compiling anlfit.F... -Compiling comp4_ext.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -18043,6 +18081,8 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ao_replicated.F... +Compiling cart_trans.F... anlfit.F:615:72: 615 | D(1)=PTWO @@ -18053,8 +18093,6 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -Compiling cart_trans.F... -Compiling schwarz_sh.F... Compiling gauleg.f... fastj.F:1639:72: @@ -18066,20 +18104,7 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here -Compiling int2e_file.F... Compiling solver.F... -Compiling ao_replicated.F... -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 solver.F:1030:15: 1029 | do j = 0,lmax @@ -18110,7 +18135,40 @@ 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... fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -18171,29 +18229,8 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here -Compiling fastj_direct.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 fastj_range.f... Compiling newfmm.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/ddscf' newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -18227,7 +18264,6 @@ 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^ Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/ddscf' newfmm.F:580:72: 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) @@ -18325,7 +18361,6 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/moints' Compiling atwtest.F... Compiling direct_mp2.F... -Compiling mointdriver.F... direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -18334,7 +18369,7 @@ 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling moints_1e.F... +Compiling mointdriver.F... mointdriver.F:96:28: 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) @@ -18343,6 +18378,7 @@ 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling moints_1e.F... Compiling moints_dbg.F... Compiling moints_gsh1.F... Compiling moints_mem.F... @@ -18598,6 +18634,7 @@ 1108 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dft_input.F... dft_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -18614,7 +18651,6 @@ 206 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dft_input.F... dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -18769,7 +18805,6 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/scf_dft' Compiling dft_swapab.F... Compiling dft_main0d.F... -Compiling dft_scf.F... dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -18786,8 +18821,8 @@ 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_scf.F... Compiling print_irrep_occp.F... -Compiling dft_fockbld.F... dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -18892,6 +18927,7 @@ 2468 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling dft_fockbld.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18941,7 +18977,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling dft_scfutil.F... -Compiling dft_symbr.F... dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -18955,6 +18990,7 @@ 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dft_symbr.F... Compiling dft_pstat.F... Compiling fukui.F... Compiling dft_canorg.F... @@ -19179,6 +19215,7 @@ 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)) @@ -19227,9 +19264,16 @@ 2351 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_densmso.F... Compiling dft_mxovlso.F... Compiling grad_force_so.F... +grad_force_so.F:269:63: + + 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 268 | $ ocdfit = .false. + 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling dft_gradients_so.F... dft_gradients_so.F:486:34: @@ -19247,14 +19291,6 @@ 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling vectors_so.F... Compiling grad_dens_so.F... Compiling grad1_so.F... @@ -19413,6 +19449,7 @@ 91 | integer size_atblock | ^ Warning: 'size_atblock' may be used uninitialized [-Wmaybe-uninitialized] +Compiling dft_fitvc.F... dft_fitcd.F:93:33: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) @@ -19429,7 +19466,6 @@ 202 | call ycopy(nbf_cd,0.D0,0,dbl_mb(iTcgtf),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_fitvc.F... Compiling dft_genspm.F... Compiling dft_get2eri.F... Compiling dft_getspm.F... @@ -19575,7 +19611,6 @@ | ^ note: 'nlfac' was declared here Compiling xc_xpw91.F... -Compiling xc_tarad.F... xc_pbe96.F:107:40: 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA @@ -19621,6 +19656,7 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +Compiling xc_tarad.F... Compiling xc_murakn.F... Compiling xc_mitani.F... Compiling xc_mitani_dmr.F... @@ -20131,6 +20167,7 @@ Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... +Compiling ts_eval_fnl.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -20139,7 +20176,6 @@ 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling ts_eval_fnl.F... Compiling ts_tf.F... Compiling ts_vw.F... Compiling xc_xn12.F... @@ -20808,7 +20844,6 @@ Compiling grid_sphere.F... Compiling grid_ssw.F... Compiling grid_sswold.F... -Compiling grid_beckew.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -20819,6 +20854,7 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here +Compiling grid_beckew.F... Compiling grid_signf.F... Compiling grid_quadvw.F... Compiling grid_quadvw1.F... @@ -20865,7 +20901,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling grid_quadv0a.F... -Compiling grid_quadv0b.F... grid_quadv0a.F:237:34: 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes @@ -20874,6 +20909,7 @@ 274 | call ga_dgop(2015, q_becke , ncenters, '+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling grid_quadv0b.F... grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -21020,7 +21056,6 @@ | ^ note: 'irdens_atom_fde' declared here Compiling grid_file.F... -Compiling grid_eaf.F... grid_quadv0b.F:467:72: 467 | & ttau_fde, kske, do_xdm) @@ -21031,6 +21066,7 @@ 92 | integer llap_fde, ilap_fde | ^ note: 'ilap_fde' was declared here +Compiling grid_eaf.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/grid' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/grid' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwdft.lock @@ -21133,7 +21169,6 @@ Compiling dftg_griddo.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/dftgrad' Compiling dftg_cdfit.F... -Compiling dftg_quadv0b.F... dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -21149,6 +21184,7 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) +Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... dftg_grad2.F:35:45: @@ -21327,7 +21363,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_dump.F... Compiling tddft_davidson.F... -Compiling tddft_transfm.F... tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -21336,6 +21371,7 @@ 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tddft_transfm.F... Compiling tddft_contract.F... Compiling tddft_epsilon.F... Compiling tddft_subspace.F... @@ -21412,7 +21448,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -21429,6 +21464,7 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_dipole.F... Compiling tddft_prod_v.F... tddft_prod_v.F:161:51: @@ -21485,15 +21521,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_init.F... -Compiling tddft_grad_input.F... -tddft_grad_input.F:45:19: - - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 -...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -21518,6 +21545,15 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_input.F... +tddft_grad_input.F:45:19: + + 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) + | 2 +...... + 45 | & 1,solve_thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tddft_grad_finalize.F... Compiling tddft_grad_print_info.F... Compiling tddft_grad_ints.F... @@ -21642,13 +21678,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling dft_zora_rhos.F... -dft_zora_utils_so.F:284:29: - - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 284 | call ga_dgop(20166103, ener_scal, 1, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -21659,6 +21688,13 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling dft_zora_rhos_so.F... Compiling gridNuclearPotential.F... dft_zora_rhos_so.F:746:15: @@ -21678,7 +21714,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling gridHartreePotential.F... -Compiling gridQpqPotential.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -21735,6 +21770,7 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). +Compiling gridQpqPotential.F... Compiling grid_moments.F... dft_zora_rhos_so.F:431:19: @@ -21746,7 +21782,6 @@ 432 | integer i_qbq | ^ Warning: 'i_qbq' may be used uninitialized [-Wmaybe-uninitialized] -Compiling zora_getv_EFGZ4_SR.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -21767,6 +21802,7 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here +Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... @@ -21774,7 +21810,6 @@ Compiling zora_getv_NMRCS_SR.F... Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... -Compiling dft_zora_EPR-NMR_tools.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -21791,7 +21826,7 @@ 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 zora_getv_EPR.F... +Compiling dft_zora_EPR-NMR_tools.F... dft_zora_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA @@ -21800,8 +21835,8 @@ 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... Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... dft_zora_EPR.F:376:72: 376 | factor=(-0.25d0)*coeffpol*ppt @@ -21812,7 +21847,9 @@ 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here +Compiling dft_zora_Hyperfine.F... Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -21829,24 +21866,7 @@ 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_HFine.F... Compiling zora_getv_sf.F... -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling zora_getv_so.F... zora_getv_sf.F:293:72: @@ -21868,16 +21888,22 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -dft_zora_Hyperfine.F:814:72: +dft_zora_Hyperfine.F:1515:38: - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:33: + 1504 | $ 1,hfineatoms)) + | 2 +...... + 1515 | $ hfineatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_Hyperfine.F:48:32: - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' declared here + 48 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 1504 | $ 1,hfineatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling calc_EFG.F... zora_getv_so.F:282:72: @@ -21899,6 +21925,16 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here +dft_zora_Hyperfine.F:814:72: + + 814 | & nexc) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: + + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here Compiling calc_zora_sf.F... Compiling calc_zora_so.F... Compiling calc_zora_facs.F... @@ -21916,6 +21952,7 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/spec' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/spec' Compiling dft_vspec.F... +Compiling dft_vspec_so.F... dft_vspec.F:108:57: 75 | if (.not. rtdb_get(rtdb,'dft:write_vspec',mt_log,1,write_vspec)) @@ -21924,7 +21961,6 @@ 108 | if (.not. rtdb_get(rtdb,'dft:nexcite_win',mt_int,1,nexcite_win)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dft_vspec_so.F... Compiling dft_xps.F... Compiling dft_polfromsos.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/spec' @@ -22103,7 +22139,6 @@ 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_import.F... rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -22169,6 +22204,7 @@ 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_import.F... Compiling rt_tddft_moocc.F... rt_tddft_movecs_import.F:330:72: @@ -22339,7 +22375,6 @@ 370 | $ g_zaproj, g_movecs_gs, g_zaback) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_mocap.F... rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -22356,8 +22391,8 @@ 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... -Compiling rt_tddft_spatialcap.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -22366,6 +22401,7 @@ 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling rt_tddft_spatialcap.F... Compiling rt_tddft_spatial_potential.F... Compiling rt_tddft_complex_evals.F... rt_tddft_complex_evals.F:246:29: @@ -22419,7 +22455,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling rt_tddft_input_field.F... -Compiling rt_tddft_input_print.F... rt_tddft_input_field.F:218:72: 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) @@ -22430,6 +22465,7 @@ 467 | call rt_tddft_field_rtdb_put (rtdb, nfields, this_field) | 1 Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +Compiling rt_tddft_input_print.F... Compiling rt_tddft_input_excite.F... Compiling rt_tddft_input_tolerances.F... rt_tddft_input_excite.F:223:72: @@ -22558,12 +22594,12 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling rt_tddft_init_check_params.F... -Compiling rt_tddft_init_overlap_canorg.F... rt_tddft_init_check_params.F:41:72: 41 | call rt_tddft_init_check_fields (params) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_init_overlap_canorg.F... Compiling rt_tddft_init_common.F... rt_tddft_init_common.F:79:22: @@ -22618,12 +22654,12 @@ Making all in propagators make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/rt_tddft/propagators' Compiling exp_diag.F... -Compiling exp_pseries.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) +Compiling exp_pseries.F... exp_pseries.F:81:72: 81 | $ call errquit (pname//"n1 must equal n2") @@ -22657,7 +22693,6 @@ Compiling rt_tddft_cs_confirm.F... Compiling rt_tddft_cs_checkpoint.F... Compiling rt_tddft_cs_restart.F... -Compiling rt_tddft_cs_prop.F... rt_tddft_cs_restart.F:54:67: 50 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_it', mt_int, 1, it)) @@ -22674,6 +22709,7 @@ 164 | if (.not.rtdb_get (params%rtdb,"rt_tddft:rest_tt",mt_dbl, 1, tt)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling rt_tddft_cs_prop.F... Compiling rt_tddft_cs_tdfock.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/rt_tddft/closedshell' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwdft.lock @@ -22815,12 +22851,12 @@ Compiling calc_x2c_wefg_scalar.F... Compiling calc_x2c_wmoment_scalar.F... Compiling calc_x2c_hfc_scalar.F... -Compiling write_x2c_pc_dip.F... calc_x2c_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) | 1 Warning: Missing actual argument for argument '_formal_13' at (1) +Compiling write_x2c_pc_dip.F... Compiling read_x2c_pc_dip.F... Compiling x2c_scf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwdft/x2c' @@ -22860,7 +22896,6 @@ Compiling put_3cints.F... Compiling get_3cints.F... Compiling rimp2.F... -Compiling dgecop.F... rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -22869,6 +22904,7 @@ 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... @@ -22886,6 +22922,7 @@ Compiling xf3ci_mem12.F... Compiling iamax.f... Compiling rimp2_e_mem.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/rimp2' rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -22894,7 +22931,6 @@ 124 | $ Mem_Avail, MA_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/rimp2' Compiling rimp2_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... @@ -22925,7 +22961,6 @@ Compiling stpr_inihes.F... Compiling stpr_face.F... Compiling stpr_locate.f... -Compiling stpr_matout.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -22942,6 +22977,7 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling stpr_matout.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... Compiling stpr_mktri.f... @@ -23022,46 +23058,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling lbfgs-b.F... -opt_drv.F:3480:23: - - 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) - | 2 - 3480 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -opt_drv.F:1968:23: - - 1968 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -...... - 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -opt_drv.F:2850:50: - - 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) - | 2 -...... - 2850 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -opt_drv.F:3714:11: - - 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) - | 2 -...... - 3714 | $ gx)) call errquit('driver: could not get gradient',0,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -opt_drv.F:956:26: - - 956 | 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) - | 1 -...... - 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling lbfgs-b_driver.F... lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n @@ -23139,6 +23135,7 @@ 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling lbfgs-b_driver.F... lbfgs-b_driver.F:126:58: 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) @@ -23153,6 +23150,45 @@ | 1 Warning: Missing actual argument for argument '_formal_12' at (1) Compiling lbfgs_driver.F... +opt_drv.F:3480:23: + + 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) + | 2 + 3480 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +opt_drv.F:1968:23: + + 1968 | call ga_brdcst(2,alpha, ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +...... + 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +opt_drv.F:2850:50: + + 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) + | 2 +...... + 2850 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +opt_drv.F:3714:11: + + 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) + | 2 +...... + 3714 | $ gx)) call errquit('driver: could not get gradient',0,0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +opt_drv.F:956:26: + + 956 | 20 call ga_brdcst(323, old_hessian, ma_sizeof(mt_log,1,mt_byte), 0) + | 1 +...... + 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). lbfgs_driver.F:86:57: 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) @@ -23163,7 +23199,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling lbfgs_utils.F... Compiling socket_driver.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/driver' socket_driver.F:150:42: 121 | call util_talker_read(sock,msg,12) @@ -23180,6 +23215,7 @@ 190 | call util_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/driver' Compiling driver_input.F... driver_input.F:60:60: @@ -23204,7 +23240,6 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/optim/deloc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/optim/deloc' Compiling deloc_driver.F... -Compiling deloc.F... deloc_driver.F:140:57: 105 | if(.not.rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) @@ -23213,6 +23248,7 @@ 140 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling deloc.F... Compiling deloc_utils.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/optim/deloc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/optim/deloc' @@ -23459,7 +23495,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cphf_solve.F... -Compiling cphf_solve2.F... cphf_solve.F:156:11: 152 | $ lshift)) lshift=0.0d0 @@ -23476,7 +23511,7 @@ 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling cphf_solve3.F... +Compiling cphf_solve2.F... cphf_solve2.F:165:11: 158 | $ lshift)) lshift=0.0 @@ -23493,6 +23528,23 @@ 237 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling cphf_solve3.F... +cphf_solve3.F:227:11: + + 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 2 +...... + 227 | $ precond_tol)) precond_tol=1d-4 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cphf_solve3.F:342:61: + + 339 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 342 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling cphf_solve4.F... cphf_solve4.F:153:11: @@ -23510,22 +23562,6 @@ 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cphf_solve3.F:227:11: - - 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 2 -...... - 227 | $ precond_tol)) precond_tol=1d-4 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cphf_solve3.F:342:61: - - 339 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 342 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/cphf' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libcphf.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libcphf.a cphf.o cphf_poliz.o cphf_solve.o cphf_solve2.o cphf_solve3.o cphf_solve4.o @@ -23564,6 +23600,7 @@ Compiling ccsd_mktau_ga.F... Compiling ccden_interm4.F... Compiling aoccsd2.F... +Compiling ccsd_itm.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -23572,7 +23609,6 @@ 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... Compiling ccsd_t2pm.F... Compiling ccsd_pampt2.F... @@ -23949,6 +23985,7 @@ | ^ note: 'temp' was declared here Compiling vib_phonon.F... +Compiling vib_zone_input.F... vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -23970,7 +24007,6 @@ 156 | > hess,dbl_mb(hessadjust(1))) | 1 Warning: Type mismatch in argument 'w1' at (1); passed COMPLEX(8) to REAL(8) -Compiling vib_zone_input.F... vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -24002,6 +24038,7 @@ Making libraries in mcscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/mcscf' Compiling mcscf.F... +Compiling mcscf_b.F... mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -24018,7 +24055,6 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling mcscf_b.F... mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -24046,6 +24082,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mcscf_etr.F... +Compiling mcscf_fcore.F... mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -24118,7 +24155,6 @@ 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling mcscf_fcore.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... mcscf_fock.F:576:40: @@ -24226,6 +24262,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling pre_check.F... Compiling pre_collaps.F... +Compiling pre_crop.F... pre_collaps.F:45:26: 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) @@ -24242,7 +24279,6 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here -Compiling pre_crop.F... Compiling pre_dih.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... @@ -24253,6 +24289,8 @@ Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... +Compiling pre_frgsiz.F... +Compiling pre_frgrd.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -24263,8 +24301,6 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^ note: 'jcomb' was declared here -Compiling pre_frgsiz.F... -Compiling pre_frgrd.F... Compiling pre_gensgm.F... Compiling pre_his.F... Compiling pre_hnames.F... @@ -24483,7 +24519,6 @@ Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... -Compiling esp_input.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -24492,7 +24527,7 @@ 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling esp_malloc.F... +Compiling esp_input.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -24517,11 +24552,13 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... Compiling esp_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... +Compiling esp_wrtinp.F... esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 @@ -24546,7 +24583,6 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_wrtinp.F... Compiling esp_jacobi.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/esp' @@ -24594,6 +24630,7 @@ Compiling xc_d2expl.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' Compiling hess_init.F... +Compiling hess_energyinit.F... hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -24610,7 +24647,7 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_energyinit.F... +Compiling hess_check.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -24635,7 +24672,6 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling hess_check.F... hess_check.F:53:57: 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) @@ -24656,6 +24692,7 @@ Compiling xc_init_index.F... Compiling twodd_cont.F... Compiling xc_nucder_gen.F... +Compiling twodd_coul_ex.F... xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) @@ -24667,9 +24704,9 @@ | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) Compiling dft_3dacc.F... -Compiling twodd_coul_ex.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' Compiling shell_fock_build.F... +Compiling shell_fock_build_cam.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -24687,8 +24724,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/hessian/analytic/dft' -Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... +Compiling hess_pxfy.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -24697,7 +24734,6 @@ 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: @@ -24709,16 +24745,16 @@ | 1 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... +Compiling hess_hssout.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 +Compiling hess_print.F... 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_restart.F... -Compiling hess_hssout.F... -Compiling hess_print.F... Compiling hess_tidy.F... hess_tidy.F:77:59: @@ -24975,6 +25011,38 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling selci.F... +selci.F:110:59: + + 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) + | 2 +...... + 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +selci.F:186:64: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:224:64: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:228:29: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 228 | $ mt_dbl, nroot, rootspt)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ptidy.F... ptidy.F:46:22: @@ -25008,38 +25076,6 @@ 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:110:59: - - 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) - | 2 -...... - 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -selci.F:186:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:224:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:228:29: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 228 | $ mt_dbl, nroot, rootspt)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling anal.F... Compiling mkindx.F... Compiling slect.F... @@ -25099,6 +25135,7 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/dplot' Compiling dplot.F... +Compiling get_grid.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -25107,6 +25144,8 @@ 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling create_contour.F... +Compiling dmat.F... dplot.F:448:72: 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) @@ -25117,9 +25156,6 @@ 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off | ^ note: 'atom_off' was declared here -Compiling get_grid.F... -Compiling create_contour.F... -Compiling dmat.F... Compiling errmem.F... Compiling get_dens.F... Compiling dplot_input.F... @@ -25135,6 +25171,7 @@ Compiling dplot_defgrid.F... Compiling dplot_dump.F... Compiling dplot_dos.F... +Compiling ao_rdm_read.F... dplot_dos.F:86:11: 84 | & 1,nstep)) nstep=1000 @@ -25143,8 +25180,6 @@ 86 | & 1,sigma)) sigma=0.025d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ao_rdm_read.F... -Compiling get_transden.F... ao_rdm_read.F:123:72: 123 | return @@ -25155,6 +25190,8 @@ 1 | logical function ao_rdm_read(filename,basis, g_dens) | ^ note: '__result_ao_rdm_read' was declared here +Compiling get_transden.F... +Compiling get_diffden.F... get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -25202,7 +25239,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling get_diffden.F... get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -25262,6 +25298,7 @@ Making libraries in mp2_grad make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/mp2_grad' Compiling mp2_grad.F... +Compiling mp2_energy.F... mp2_grad.F:44:54: 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -25270,7 +25307,6 @@ 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling mp2_energy.F... Compiling mp2_grad_doit.F... mp2_energy.F:153:11: @@ -25322,6 +25358,7 @@ Compiling mp2_make_nos.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/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)) @@ -25330,7 +25367,6 @@ 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: @@ -25429,6 +25465,7 @@ make[3]: Entering 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' Compiling hnd_efgmap.F... +Compiling hnd_efgmap_z4.F... hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -25445,7 +25482,7 @@ 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... +Compiling hnd_elfmap.F... hnd_efgmap.F:39:19: 39 | integer i_cbq @@ -25456,24 +25493,7 @@ 40 | integer i_qbq | ^ Warning: 'i_qbq' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_elfmap.F... Compiling hnd_elpmap.F... -hnd_elfmap.F:140:35: - - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 -...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_elfmap.F:275:44: - - 274 | call ecce_print1('EField components',MT_DBL,elf,3) - | 2 - 275 | call ecce_print1('EField',MT_DBL,elfld,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hnd_eldmap.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -25514,6 +25534,21 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_elfmap.F:140:35: + + 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) + | 2 +...... + 140 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +hnd_elfmap.F:275:44: + + 274 | call ecce_print1('EField components',MT_DBL,elf,3) + | 2 + 275 | call ecce_print1('EField',MT_DBL,elfld,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -25522,6 +25557,7 @@ 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... Compiling hnd_elpiso.F... Compiling hnd_spind.F... hnd_spind.F:214:59: @@ -25532,7 +25568,6 @@ 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_elfcon.F... hnd_efgmap_z4.F:50:28: 50 | integer bq_ncent,i_cbq,i_qbq @@ -25543,6 +25578,7 @@ 50 | integer bq_ncent,i_cbq,i_qbq | ^ Warning: 'i_qbq' may be used uninitialized [-Wmaybe-uninitialized] +Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... @@ -25565,6 +25601,15 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here +Compiling prop.F... +prop.F:59:48: + + 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) + | 2 +...... + 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -25581,16 +25626,7 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling prop.F... Compiling prp.F... -prop.F:59:48: - - 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) - | 2 -...... - 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling hnd_mulken.F... Compiling wnbofile.F... Compiling wefgfile.F... @@ -25607,7 +25643,6 @@ 82 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_prp_get_dens.F... wgshiftfile.F:316:72: 316 | open (lfn, file=fname_gshift, status='unknown') @@ -25618,7 +25653,9 @@ 85 | 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... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -25629,7 +25666,6 @@ 73 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... Compiling giaofock.F... hnd_property.F:96:50: @@ -25660,6 +25696,8 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here +Compiling hnd_gshift_zora.F... +Compiling hnd_giaox_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -25676,7 +25714,6 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_gshift_zora.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -25687,7 +25724,7 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -25708,6 +25745,7 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here +Compiling giao_aotomo.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -25728,7 +25766,7 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here -Compiling int_giao_1ega.F... +Compiling hnd_diag.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -25749,31 +25787,7 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -Compiling giao_aotomo.F... -hnd_giaox_zora.F:352:60: - - 256 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:681:32: - - 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then - | 2 -...... - 681 | & mt_log,1,skip_cphf_ev_shield)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:1072:61: - - 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) - | 2 - 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) - 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_spinspin.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -25798,9 +25812,32 @@ 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_diag.F... -Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... +hnd_giaox_zora.F:352:60: + + 256 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_giaox_zora.F:681:32: + + 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then + | 2 +...... + 681 | & mt_log,1,skip_cphf_ev_shield)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_giaox_zora.F:1072:61: + + 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) + | 2 + 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) + 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_psoten.F... hnd_spinspin.F:299:54: 291 | call ecce_print1('index atom one',MT_INT,i,1) @@ -25809,37 +25846,8 @@ 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_psoten.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_dsoten.F... +Compiling prop_atom.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -25888,9 +25896,37 @@ 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_dsoten.F... -Compiling prop_atom.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 Compiling aoresponse_driver.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: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 aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -25899,6 +25935,7 @@ 215 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling aoresponse_driver_new.F... aoresponse_driver.F:942:26: 704 | if (.not.ga_destroy(g_temp)) call @@ -25907,35 +25944,9 @@ 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... Compiling int_mpole_1ega.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 aoresponse.F... Compiling aoresponse_beta.F... -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -aoresponse_beta.F:568:58: - - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aor_write_roadata.F... hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -25966,16 +25977,23 @@ 5075 | & val_ov_1e,val_ov_eSji | ^ note: 'val_ov_esji' was declared here -Compiling aoresponse_beta2.F... -aoresponse_beta2.F:452:58: +aoresponse_driver_new.F:256:21: - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 ...... - 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +aoresponse.F:636:58: + + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 +...... + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling fiao_f1_movecs.F... +Compiling aor_write_roadata.F... hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -25996,6 +26014,25 @@ 4881 | & l_xyz,k_xyz ! dummy variables | ^ note: 'k_xyz' was declared here +Compiling aoresponse_beta2.F... +aoresponse_beta.F:568:58: + + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aoresponse_beta2.F:452:58: + + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling fiao_f1_movecs.F... +Compiling aor_r1_tensor.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -26004,7 +26041,6 @@ 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling aor_r1_tensor.F... Compiling aor_r1_tensor_giao.F... Compiling aor_r1_beta.F... aor_r1_tensor.F:391:72: @@ -26028,7 +26064,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling fiao_b1_movecs.F... -Compiling get_vecB1.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -26037,10 +26072,10 @@ 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling get_vecB1.F... Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -26049,6 +26084,7 @@ 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aoresponse_giao_rhs.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -26372,6 +26408,14 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling cosmo_charges.F... +cosmo_charges.F:102:55: + + 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 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... grad_hnd_cos.F:197:23: @@ -26381,15 +26425,6 @@ 197 | $ int_mb(k_efciat))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cosmo_charges.F:102:55: - - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 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 hnd_cosmo_lib.F... cosmo_charges.F:346:72: 346 | do i = 1, ndens @@ -26400,6 +26435,7 @@ 263 | integer ndens,nvirt(2) | ^ note: 'ndens' declared here +Compiling hnd_cosmo_lib.F... grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -26936,6 +26972,15 @@ 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling D1dBs-mpi.F... +D1dBs-mpi.F:142:25: + + 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, + | 2 +...... + 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3216:22: 1027 | > Ain(shift), 2*npack1, @@ -27120,15 +27165,6 @@ 7851 | > Aout(shift),int_mb(ma2(1,ms)+taskid_i), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling D1dBs-mpi.F... -D1dBs-mpi.F:142:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:7243:72: 7243 | > 'work1in',work1in(2),work1in(1)) @@ -27153,92 +27189,6 @@ Compiling D3dB-new.F... Compiling D3dBs-new.F... Compiling generate_map_indexes.F... -D3dBs-new.F:41:62: - - 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 2 -...... - 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:62: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:96:64: - - 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) - | 2 -...... - 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:573:72: - - 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:582:72: - - 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:641:72: - - 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:647:72: - - 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:673:31: - - 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) - | 2 -...... - 673 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:686:31: - - 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) - | 2 -...... - 686 | call scfftb(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:852:72: - - 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:956:72: - - 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) - | 1 -Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) -D3dBs-new.F:1015:31: - - 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) - | 2 -...... - 1015 | call srfftf(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-new.F:1028:31: - - 879 | > scpl_mb(tmpy(1,nb)+offset)) - | 2 -...... - 1028 | call scfftf(ny,A(1,i),tmpy) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -27325,6 +27275,92 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dBs-new.F:41:62: + + 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) + | 2 +...... + 41 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:96:62: + + 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) + | 2 +...... + 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:96:64: + + 71 | call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B) + | 2 +...... + 96 | call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:573:72: + + 573 | call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:582:72: + + 582 | call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:641:72: + + 641 | call cshift1_sfftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:647:72: + + 647 | call zeroend_sfftb(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:673:31: + + 578 | call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb))) + | 2 +...... + 673 | call srfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:686:31: + + 513 | call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb))) + | 2 +...... + 686 | call scfftb(ny,A(1,i),tmpy) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:852:72: + + 852 | call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:956:72: + + 956 | call cshift_sfftf(nx(nb),nq1(nb),1,1,A) + | 1 +Warning: Type mismatch in argument 'a' at (1); passed COMPLEX(4) to REAL(4) +D3dBs-new.F:1015:31: + + 850 | call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset)) + | 2 +...... + 1015 | call srfftf(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-new.F:1028:31: + + 879 | > scpl_mb(tmpy(1,nb)+offset)) + | 2 +...... + 1028 | call scfftf(ny,A(1,i),tmpy) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). Compiling hilbert.c... hilbert.c: In function 'hilbert2d': hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] @@ -28882,7 +28918,6 @@ 475 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling G_init.F... cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) @@ -28945,6 +28980,7 @@ 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling G_init.F... Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... @@ -28982,17 +29018,12 @@ Compiling incell2.f... Compiling incell3.f... Compiling unfold.f... -Compiling shake_chain.F... Compiling xyz.F... -Compiling shake_chain2.F... Compiling ion.F... -Compiling shake_chain3.F... -Compiling shake_bonddiff.F... Compiling katm_list.F... Compiling fcoord.f... -Compiling shake_analysis.F... Compiling seperate_molpsp.F... -Compiling molecular.F... +Compiling shake_chain.F... Compiling seperate_pointcharge.F... seperate_molpsp.F:199:72: @@ -29064,7 +29095,7 @@ 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -Compiling pspw_molecule.c... +Compiling shake_chain2.F... Compiling ion_scaling_atoms.F... seperate_pointcharge.F:210:72: @@ -29136,7 +29167,6 @@ 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -Compiling pspw_atom.c... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -29179,20 +29209,26 @@ 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_chain3.F... +Compiling shake_bonddiff.F... +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-mpich/src/nwpw/nwpwlib/ion/shake' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/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] 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 shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o echo /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/ion/shake' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/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] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/ion' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -29320,6 +29356,10 @@ 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] @@ -29328,10 +29368,6 @@ qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ -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 get_word.c... get_word.c: In function 'get_line': get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] @@ -29408,7 +29444,6 @@ zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ -Compiling dft.c... 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); @@ -29416,6 +29451,7 @@ schrodin.c:46:16: note: 'de' was declared here 46 | double E, de, | ^~ +Compiling dft.c... dft.c: In function 'R_Screening_Cut': dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] 140 | int k,NN,n0,n1=0; @@ -29610,6 +29646,7 @@ rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; | ^~~~~ +Compiling rpsp.c... rhamann.c: In function 'solve_RelHamann': rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 423 | R_Correlation_DFT (f, Vc, &ec, &pc); @@ -29617,7 +29654,6 @@ rhamann.c:193:17: note: 'w1l_prime' was declared here 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; | ^~~~~~~~~ -Compiling rpsp.c... rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -29830,10 +29866,6 @@ 356 | node, | ^~~~ Compiling paw_orbitals.c... -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ 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]); @@ -29854,6 +29886,10 @@ 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]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ Compiling paw_kinetic_energy.c... paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] @@ -29942,10 +29978,7 @@ Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... Compiling nwpw_interp.F... -Compiling nwpw_gaunt.F... Compiling kerker_G.F... -Compiling nwpw_compcharge.F... -Compiling nwpw_gintegrals3.F... Compiling cpmd_properties.F... cpmd_properties.F:163:36: @@ -29955,9 +29988,24 @@ 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_xc.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... +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... nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -29979,24 +30027,22 @@ 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_dist.F... -Compiling nwpw_gga.F... -Compiling pair_dist2.F... +Compiling generate_unfolded_xyz.F... +Compiling matrix.f... Compiling nwpw_SpecialKummer.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 simp.F... Compiling nwpw_GaussBessel.F... -Compiling auto_corr.F... +Compiling is_sORd.F... Compiling nwpw_WGaussian.F... -Compiling generate_unfolded_xyz.F... -Compiling matrix.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... +Compiling MOTION_nframes.F... +Compiling spdf_name.F... +Compiling cell.F... nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -30027,13 +30073,42 @@ 1136 | integer Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling simp.F... -Compiling is_sORd.F... -Compiling psi_filefind.F... -Compiling v_psi_filefind.F... -Compiling getfilling.F... -Compiling CIF_write.F... -Compiling densityofstates.F... +Compiling 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... +Compiling log_integrate.F... +Compiling nwpw_parse.F... +Compiling nwpw_matrix_invert.F... +Compiling analysis_expansion_coef.F... +analysis_expansion_coef.F:70:49: + + 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) + | 2 +...... + 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling nwpw_double_factorial.F... +Compiling nwpw_kbpp_ray.F... +Compiling nwpw_talker.c... +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ nwpw_compcharge.F:4476:72: 4476 | > dbl_mb(tmp(1))) @@ -30064,7 +30139,32 @@ 4373 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling MOTION_nframes.F... +Compiling nwpw_expression.F... +nwpw_expression.F:79:60: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpw_expression.F:82:58: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +nwpw_expression.F:143:48: + + 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 + | 2 +...... + 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling nwpw_emachine.c... nwpw_compcharge.F:4728:72: 4728 | > dbl_mb(tmp(1))) @@ -30095,9 +30195,27 @@ 4644 | integer indx,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling spdf_name.F... -Compiling cell.F... -Compiling cellgeometry.F... +nwpw_emachine.c: In function 'nwpw_gencode': +nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~~ +nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine': +nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] + 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_fmachine': +nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] + 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': +nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] + 971 | int i; + | ^ +Compiling BA_memory.F... +Compiling btdb.F... nwpw_compcharge.F:5438:72: 5438 | call Pack_tt_idot(0,dbl_mb(Gx),dbl_mb(gvtmp(1)),e1x) @@ -30128,99 +30246,12 @@ 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here -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... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling butter.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling print_elapsed_time.F... -Compiling log_integrate.F... -Compiling nwpw_parse.F... -Compiling nwpw_matrix_invert.F... -Compiling analysis_expansion_coef.F... -analysis_expansion_coef.F:70:49: - - 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) - | 2 -...... - 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling nwpw_double_factorial.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 nwpw_kbpp_ray.F... -Compiling nwpw_talker.c... -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ -Compiling nwpw_expression.F... -nwpw_expression.F:79:60: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpw_expression.F:82:58: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwpw_expression.F:143:48: - - 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 - | 2 -...... - 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling nwpw_emachine.c... -nwpw_emachine.c: In function 'nwpw_gencode': -nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] - 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_fmachine': -nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] - 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] - 971 | int i; - | ^ -Compiling BA_memory.F... -Compiling btdb.F... Compiling beom.F... Compiling task_paulsmatrix.F... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_cosmo.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' +Compiling nwpw_born.F... nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -30285,7 +30316,6 @@ 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)) @@ -30361,6 +30391,12 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities' +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' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/utilities' 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_filefind.o nwpw_scratch.o nwpw_list.o nwpw_scf_mixing.o nwpw_spline.o nwpw_interp.o kerker_G.o cpmd_properties.o nwpw_rdf.o pair_dist.o pair_dist2.o pair_distab.o auto_corr.o generate_unfolded_xyz.o matrix.o simp.o is_sORd.o psi_filefind.o v_psi_filefind.o getfilling.o CIF_write.o densityofstates.o MOTION_nframes.o spdf_name.o cell.o cellgeometry.o cpsi_data.o psi_data.o butter.o print_elapsed_time.o log_integrate.o nwpw_parse.o nwpw_matrix_invert.o analysis_expansion_coef.o nwpw_double_factorial.o nwpw_kbpp_ray.o nwpw_talker.o nwpw_expression.o nwpw_emachine.o BA_memory.o btdb.o beom.o task_paulsmatrix.o nwpw_cosmo.o nwpw_born.o nwpw_cdft.o nwpw_fftpack3d.o @@ -30492,6 +30528,7 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/ewald' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/ewald' Compiling ewald.F... +Compiling ewald_strfac.F... ewald.F:605:11: 605 | do i=ion_nion_qm(1)+1,ion_nion() @@ -30513,7 +30550,6 @@ 1179 | call ycopy((2*enpack),0.0d0,0,dcpl_mb(strf(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling ewald_strfac.F... ewald.F:1127:23: 1127 | integer H(2),F(2),tmp1(2),tmp2(2),exi(2),strf(2) @@ -30568,47 +30604,6 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/MetaDynamics' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/MetaDynamics' Compiling metadynamics_input.F... -Compiling metadynamics_aux.F... -metadynamics_aux.F:227:14: - - 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:229:14: - - 229 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:243:20: - - 243 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:255:17: - - 255 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:306:14: - - 306 | C1 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:308:14: - - 308 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:336:20: - - 336 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics_aux.F:368:17: - - 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, - | 1 -Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) metadynamics_input.F:272:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -31137,6 +31132,47 @@ 2096 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling metadynamics_aux.F... +metadynamics_aux.F:227:14: + + 227 | C1 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) +metadynamics_aux.F:229:14: + + 229 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) +metadynamics_aux.F:243:20: + + 243 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) +metadynamics_aux.F:255:17: + + 255 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) +metadynamics_aux.F:306:14: + + 306 | C1 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) +metadynamics_aux.F:308:14: + + 308 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) +metadynamics_aux.F:336:20: + + 336 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) +metadynamics_aux.F:368:17: + + 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, + | 1 +Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) Compiling metadynamics.F... metadynamics.F:71:51: @@ -31831,6 +31867,7 @@ Compiling nwpwxc_add.F... Compiling nwpwxc_query.F... Compiling nwpwxc_nwchem.F... +Compiling nwpwxc_vdw3d.F... nwpwxc_nwchem.F:256:33: 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) @@ -31863,7 +31900,6 @@ 366 | status=status.and.rtdb_get(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling nwpwxc_vdw3d.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/nwpwxc' Compiling nwpwxc_eval.F... Compiling nwpwxc_x_att.F... @@ -31904,7 +31940,6 @@ Compiling nwpwxc_c_Mpbe.F... Compiling nwpwxc_c_pkzb99.F... Compiling nwpwxc_c_tpss03.F... -Compiling nwpwxc_c_vs98.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -31915,6 +31950,7 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here +Compiling nwpwxc_c_vs98.F... Compiling nwpwxc_c_lsda.F... Compiling nwpwxc_c_vwn1.F... Compiling nwpwxc_c_vwn1_rpa.F... @@ -32024,6 +32060,7 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +Compiling nwpwxc_x_b97.F... nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -32036,7 +32073,6 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ -Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3b.F:1137:9: @@ -32163,16 +32199,6 @@ 1849 | real*8 cn(n),i6,e6,e8,e10,edisp | ^ Warning: 'e6' is used uninitialized [-Wuninitialized] -nwpwxc_vdw3c.F:2723:72: - - 2723 | edisp=-(e6+e8) - | ^ -Warning: 'e6' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:2581:24: - - 2581 | real*8 cn(n),i6,e6,e8,e10,edisp - | ^ -note: 'e6' was declared here nwpwxc_vdw3a.F:395:19: 395 | if(minc6.and.j.lt.1)then @@ -32193,6 +32219,16 @@ 128 | integer i,j,k,z,nn,iat,jat,i1,i2 | ^ note: 'k' was declared here +nwpwxc_vdw3c.F:2723:72: + + 2723 | edisp=-(e6+e8) + | ^ +Warning: 'e6' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_vdw3c.F:2581:24: + + 2581 | real*8 cn(n),i6,e6,e8,e10,edisp + | ^ +note: 'e6' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/nwpwxc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/nwpwlib/nwpwxc' /build/reproducible-path/nwchem-7.2.2/build-mpich/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/mpich/include -I/usr/lib/x86_64-linux-gnu/mpich/include > dependencies @@ -32495,6 +32531,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_psi_read.F... +Compiling v_psi_write.F... v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -32526,23 +32563,6 @@ 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_write.F... -v_psi_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 2 - 101 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: - - 100 | call iwrite(6,version,1) - | 2 -...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_new.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -32626,14 +32646,6 @@ 3253 | call D3dB_r_Copy(1,vcee,vc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi_new.F:138:42: - - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). psi.F:3260:45: 3165 | call D3dB_rr_daxpy(1,-0.5d0,vcc,vcge) @@ -32810,7 +32822,22 @@ 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 v_psi_new.F... +v_psi_write.F:101:26: + + 100 | call iwrite(6,version,1) + | 2 + 101 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_write.F:104:26: + + 100 | call iwrite(6,version,1) + | 2 +...... + 104 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling psi_new.F... psi.F:10902:72: 10902 | return @@ -32821,6 +32848,15 @@ 10847 | logical function psi_2epsi_gradients(gn) | ^ note: '__result_psi_2epsi_gradients' was declared here +Compiling v_psi_new.F... +psi_new.F:138:42: + + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 +...... + 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling psi_history.F... Compiling psi_write_filename.F... psi_write_filename.F:92:26: @@ -32855,6 +32891,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_read_filename.F... +Compiling polarizability.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -32918,14 +32955,13 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling polarizability.F... Compiling berry_phase_pol.F... -Compiling rho_symmetrizer.F... psi.F:2954:27: 2954 | real*8 ehfx,phfx,Eion | ^ Warning: 'eion' may be used uninitialized [-Wmaybe-uninitialized] +Compiling rho_symmetrizer.F... psi.F:2514:27: 2514 | real*8 ehfx,phfx,Eion @@ -32953,6 +32989,22 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling psi_Hv4.F... +psi_Hv4.F:112:39: + + 104 | > dbl_mb(Hpsi_r(1))) + | 2 +...... + 112 | > dcpl_mb(vall(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psi_Hv4.F:611:34: + + 608 | call ycopy(n2ft3d,0.0d0,0,dbl_mb(Horb_r(1)),1) + | 2 +...... + 611 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_H.F:583:72: 583 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) @@ -32963,7 +33015,6 @@ 555 | integer vpsi(2),Horb_r(2) | ^ note: 'horb_r' declared here -Compiling electron.F... psi_H.F:755:72: 755 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) @@ -32974,22 +33025,7 @@ 726 | integer vpsi(2),Horb_r(2) | ^ note: 'horb_r' declared here -psi_Hv4.F:112:39: - - 104 | > dbl_mb(Hpsi_r(1))) - | 2 -...... - 112 | > dcpl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_Hv4.F:611:34: - - 608 | call ycopy(n2ft3d,0.0d0,0,dbl_mb(Horb_r(1)),1) - | 2 -...... - 611 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling electron.F... electron.F:2375:25: 2143 | call Pack_c_Copy(1,psi_k(1+(n-1)*npack1), @@ -33268,22 +33304,6 @@ | ^ note: 'xfn' declared here Compiling nwpw_meta_gga.F... -nwpw_meta_gga.F:163:39: - - 45 | > dbl_mb(dfdtau(1))) - | 2 -...... - 163 | > dcpl_mb(dpsi(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_meta_gga.F:290:36: - - 190 | call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) - | 2 -...... - 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -33304,6 +33324,22 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfn' declared here +nwpw_meta_gga.F:163:39: + + 45 | > dbl_mb(dfdtau(1))) + | 2 +...... + 163 | > dcpl_mb(dpsi(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_meta_gga.F:290:36: + + 190 | call D3dB_r_Zero_Ends(1,dbl_mb(tau(1)+(ms-1)*n2ft3d)) + | 2 +...... + 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pbe96.f... Compiling pbesol.f... Compiling revpbe.f... @@ -33384,6 +33420,7 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/lib/hfx' Compiling pspw_hfx.F... Compiling pspw_shfx.F... +Compiling pspw_hfx_localized.F... pspw_shfx.F:946:72: 946 | > real_mb(dn(1))) @@ -33533,7 +33570,6 @@ 99 | > mt_dbl,1,rcut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling pspw_hfx_localized.F... pspw_hfx_localized.F:306:23: 296 | > psi_r,1, @@ -34061,6 +34097,7 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling semicore_force.F... paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -34198,7 +34235,6 @@ 3184 | > dbl_mb(vl_notpaw(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling semicore_force.F... paw.F:3185:50: 3086 | > dcpl_mb(vl1(1)), @@ -34852,7 +34888,6 @@ Compiling HGH_nonlocal.F... Compiling Tesseral.F... Compiling kbppv3.F... -Compiling kbppv3-stress.F... kbppv3.F:110:48: 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34901,6 +34936,7 @@ 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3-stress.F... kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -34969,30 +35005,6 @@ Compiling integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... -Compiling kbppv3d_stress.F... -kbppv3d_stress.F:102:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3d_stress.F:106:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d_stress.F:321:23: - - 320 | call iwrite(2,version,1) - | 2 - 321 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -35033,6 +35045,30 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3d_stress.F... +kbppv3d_stress.F:102:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3d_stress.F:106:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3d_stress.F:321:23: + + 320 | call iwrite(2,version,1) + | 2 + 321 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... @@ -35095,7 +35131,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -35119,6 +35154,7 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e.f... Compiling integrate_kbppv3e_new.f... Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... @@ -35909,6 +35945,22 @@ | 1~~~~~~ Warning: #warning backspace [-Wcpp] Compiling cpmdv5.F... +cpmdv5.F:354:50: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpmdv5.F:412:42: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsdv5.F:995:19: 230 | call ycopy(60,0.0d0,0,E,1) @@ -35926,22 +35978,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling mmsdv1.F... -cpmdv5.F:354:50: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpmdv5.F:412:42: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling inner_loop_md.F... inner_loop_md.F:465:27: @@ -36143,7 +36179,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgoptimize1.F... -Compiling cgmdv5.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -36176,6 +36211,7 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgmdv5.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -36233,7 +36269,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_noit_energy.F... cgsdv5.F:648:13: 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ @@ -36244,8 +36279,8 @@ 61 | real*8 EV,EVQ,pi,rs | ^ note: 'evq' was declared here +Compiling cgsd_noit_energy.F... Compiling cgsd_energy.F... -Compiling cgsd_excited.F... cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -36280,6 +36315,7 @@ 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling cgsd_excited.F... Compiling cgsd_oep_eigenvalues.F... cgmontecarlov1.F:832:72: @@ -36300,7 +36336,6 @@ Compiling bfgsminimizeABC.F... Compiling bybminimize0.F... Compiling bybminimize.F... -Compiling bybminimize2.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -36311,11 +36346,11 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here +Compiling bybminimize2.F... Compiling sdminimize.F... Compiling nominimize.F... Compiling md_energy.F... Compiling kp_structure.F... -Compiling pspw_director.F... kp_structure.F:122:72: 122 | dist = dist + (kv(3)-kold(3))**2 @@ -36346,6 +36381,7 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here +Compiling pspw_director.F... pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -36379,8 +36415,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/analysis' Making all in APC make[6]: Entering 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' Compiling analysis_input.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/analysis/APC' Compiling analysis.F... analysis.F:167:40: @@ -36393,7 +36429,6 @@ Compiling orb_pop.F... Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... -Compiling pspw_APC.F... Compiling orb.F... orb.F:75:45: @@ -36403,6 +36438,10 @@ 75 | > dbl_mb(b0(1)+(k-1)*6))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling pspw_Lubin_water_analysis.F... +Compiling pspw_atom_analysis.F... +Compiling pspw_APC.F... +Compiling pspw_atom_Efield.F... pspw_APC.F:1313:47: 1313 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) @@ -36429,9 +36468,8 @@ 62 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling pspw_atom_Efield.F... -Compiling pspw_Lubin_water_analysis.F... Compiling util_diag_jacobi.F... +Compiling util_sorteps.F... pspw_APC.F:358:72: 358 | > dbl_mb(b(1)+ngs+(i-1))) @@ -36462,8 +36500,6 @@ 267 | integer G(3) | ^ note: 'g[2]' was declared here -Compiling util_sorteps.F... -Compiling pspw_atom_analysis.F... Compiling pspw_atom_Efield_grad.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/analysis' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/analysis/APC' @@ -36630,9 +36666,8 @@ 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... -Compiling pspw_qmmm.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) @@ -36705,7 +36740,16 @@ 2115 | if (.not.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... +pspw_2qmmm.F:78:46: + + 60 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nfrag)) nfrag = 0 + | 2 +...... + 78 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling pspw_springs.F... pspw_qmmm.F:106:46: @@ -36715,14 +36759,6 @@ 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_LJ.F... pspw_LJ.F:99:59: @@ -36734,6 +36770,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[7]: Leaving 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' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/qmmm' 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 pspw_LJ.o echo /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libpspw.a @@ -36742,7 +36779,6 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/qmmm' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' @@ -36796,6 +36832,7 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/charge' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/pspw/charge' Compiling pspw_charge.F... +Compiling pspw_efield.F... pspw_charge.F:110:51: 103 | > 'nwpw:charge_type',mt_int,1,charge_type)) then @@ -36827,7 +36864,6 @@ 692 | call Pack_tc_Mul2(0,dbl_mb(vc2_charge(1)),dcpl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling pspw_efield.F... pspw_efield.F:31:59: 27 | if (.not.btdb_get(rtdb,'nwpw:efield',mt_log,1,efield_on)) @@ -37135,8 +37171,6 @@ Compiling chkerr.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling double_factorial.f... -Compiling bessel_transform.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] double_factorial.f:15:72: 15 | end @@ -37147,6 +37181,8 @@ 1 | double precision function double_factorial(n) | ^ note: '__result_double_factorial' was declared here +Compiling bessel_transform.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_gauss_weights.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_spher_grid.F... @@ -37542,6 +37578,7 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/paw/paw_mult' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/paw/paw_mult' Compiling paw_mult.F... +Compiling paw_mult_interaction.F... paw_mult.F:1118:40: 1118 | call ycopy((lmax+1)*nkatm,0.0d0,0,coeff,1) @@ -37550,7 +37587,6 @@ 1163 | > dcpl_mb(comp_coeff(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling paw_mult_interaction.F... Compiling paw_mult_energy.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/paw/paw_mult' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/paw/paw_mult' @@ -37882,6 +37918,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling paw_psi2.F... Compiling paw_psi_new.F... +Compiling paw_psi_H.F... +Compiling paw_electron.F... paw_psi2.F:2471:31: 722 | > rho, 1, @@ -37938,18 +37976,23 @@ 3011 | call ycopy(2*nemax,0.0d0,0,dbl_mb(eig_excited(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -paw_psi2.F:189:72: +Compiling paw_geodesic.F... +paw_geodesic.F:315:20: - 189 | > dcpl_mb(t(1))) - | ^ -Warning: 'lmbda_r0' may be used uninitialized [-Wmaybe-uninitialized] -paw_psi2.F:115:54: + 315 | > dbl_mb( Vt(1)+shift2),n, + | 1 +...... + 671 | > A,2*npack, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_geodesic.F:318:20: - 115 | real*8 e0,eold,percent_error,error0,de0,lmbda_r0,lmbda_r1 - | ^ -note: 'lmbda_r0' was declared here -Compiling paw_psi_H.F... -Compiling paw_electron.F... + 318 | > dbl_mb(tmp2(1)+shift2),n) + | 1 +...... + 674 | > U,2*npack) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1266:30: 431 | > dcpl_mb(tmp2(1))) @@ -38062,23 +38105,16 @@ 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: +paw_psi2.F:189:72: - 315 | > dbl_mb( Vt(1)+shift2),n, - | 1 -...... - 671 | > A,2*npack, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_geodesic.F:318:20: + 189 | > dcpl_mb(t(1))) + | ^ +Warning: 'lmbda_r0' may be used uninitialized [-Wmaybe-uninitialized] +paw_psi2.F:115:54: - 318 | > dbl_mb(tmp2(1)+shift2),n) - | 1 -...... - 674 | > U,2*npack) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). + 115 | real*8 e0,eold,percent_error,error0,de0,lmbda_r0,lmbda_r1 + | ^ +note: 'lmbda_r0' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/paw/paw_psi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/paw/paw_psi' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libpaw.lock @@ -38100,7 +38136,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling paw_cpmd.F... -Compiling paw_inner_loop.F... paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -38117,6 +38152,7 @@ 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling paw_inner_loop.F... paw_inner_loop.F:327:32: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) @@ -38294,6 +38330,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling paw_cgsd_energy.F... +Compiling paw_cgminimize.F... +Compiling paw_bfgsminimize.F... paw_minimizer.F:505:72: 505 | > 3*nion,dbl_mb(fion(1))) @@ -38304,8 +38342,6 @@ 64 | integer i,k,ia,nion,minimizer,mapping,lmax,mapping1d | ^ note: 'nion' was declared here -Compiling paw_cgminimize.F... -Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... @@ -38484,6 +38520,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling c_cgsd_energy.F... +Compiling c_cgsd_noit_energy.F... +Compiling c_cgsd_energy_gradient.F... band_minimizer.F:652:72: 652 | > 3*nion,dbl_mb(fion(1))) @@ -38494,8 +38532,6 @@ 61 | integer i,k,ia,nion,vers,nbrillioun,nb,ms | ^ note: 'nion' was declared here -Compiling c_cgsd_noit_energy.F... -Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_energy_stress.F... c_cgsd_energy_stress.F:64:19: @@ -38554,6 +38590,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling band_interpolate_structure.F... +Compiling band_kp_structure.F... band_interpolate_structure.F:264:72: 264 | dist = dist + (kv(3)-kold(3))**2 @@ -38584,7 +38621,7 @@ 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -Compiling band_kp_structure.F... +Compiling band_fft_structure.F... band_kp_structure.F:192:72: 192 | dist = dist + (kv(3)-kold(3))**2 @@ -38615,7 +38652,6 @@ 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -Compiling band_fft_structure.F... band_structure.F:745:72: 745 | dist=dsqrt((f4-kold(1))**2+(f5-kold(2))**2+(f6-kold(3))**2) @@ -38659,6 +38695,22 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/cpsd' Compiling band_sd.F... Compiling band_cpmd.F... +Compiling band_inner_loop.F... +band_inner_loop.F:389:72: + + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) +band_inner_loop.F:389:72: + + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) +band_inner_loop.F:389:72: + + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_sd.F:922:72: 922 | write(luout,1457) E(20),E(20)/n2(ispin) @@ -38679,22 +38731,6 @@ 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall | ^ note: 'n2' declared here -Compiling band_inner_loop.F... -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) Compiling band_inner_loop_md.F... band_inner_loop_md.F:311:35: @@ -39163,6 +39199,7 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here +Compiling integrate_kbpp_e_band_nonlocal.F... rkbpp_band.F:761:72: 761 | f(k)=a*vv*rho(k) @@ -39173,7 +39210,6 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_nonlocal.F... Compiling integrate_kbpp_e_band_nonlocal_new.F... Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... @@ -39726,7 +39762,6 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling cpsp_projector.F... cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -39759,6 +39794,7 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling cpsp_projector.F... Compiling cpsp_stress.F... cpsp_stress.F:587:22: @@ -39815,6 +39851,41 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling c_semicore_force.F... +cpsp_relativistic.F:837:72: + + 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) + | ^ +Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] +cpsp_relativistic.F:650:25: + + 650 | integer nfft3d,G(3),npack1,npack + | ^ +note: 'g[0]' was declared here +cpsp_relativistic.F:838:72: + + 838 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) + | ^ +Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] +cpsp_relativistic.F:650:25: + + 650 | integer nfft3d,G(3),npack1,npack + | ^ +note: 'g[1]' was declared here +cpsp_relativistic.F:839:72: + + 839 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) + | ^ +Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] +cpsp_relativistic.F:650:25: + + 650 | integer nfft3d,G(3),npack1,npack + | ^ +note: 'g[2]' was declared here +cpsp_stress.F:249:56: + + 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift + | ^ +Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:734:72: 734 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -39860,41 +39931,6 @@ 643 | integer occ_tag,occ_shift,occ1_shift | ^ note: 'occ1_shift' was declared here -cpsp_relativistic.F:837:72: - - 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:650:25: - - 650 | integer nfft3d,G(3),npack1,npack - | ^ -note: 'g[0]' was declared here -cpsp_relativistic.F:838:72: - - 838 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:650:25: - - 650 | integer nfft3d,G(3),npack1,npack - | ^ -note: 'g[1]' was declared here -cpsp_relativistic.F:839:72: - - 839 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:650:25: - - 650 | integer nfft3d,G(3),npack1,npack - | ^ -note: 'g[2]' was declared here -cpsp_stress.F:249:56: - - 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift - | ^ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:1104:72: 1104 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -40860,7 +40896,6 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/lib/borbs' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/lib/borbs' Compiling borbs.F... -Compiling borb_projector.F... borbs.F:447:22: 446 | call iread(5,version,1) @@ -40921,6 +40956,7 @@ 612 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +Compiling borb_projector.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/lib/borbs' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/lib/borbs' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libband.lock @@ -40945,6 +40981,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling band_dplot.F... +Compiling band_dplot_iteration.F... band_dplot.F:661:49: 626 | call K1dB_Vector_SumAll(nfft3d,dbl_mb(rho(1))) @@ -40985,7 +41022,6 @@ 1766 | call yscal(2*nfft3d,scal1,dcpl_mb(tmp2(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling band_dplot_iteration.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/dplot' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/nwpw/band/dplot' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libband.lock @@ -41854,6 +41890,7 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradb3.F... Compiling dradb4.F... +Compiling sradb4.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -41902,8 +41939,8 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb4.F... Compiling dradb5.F... +Compiling sradb5.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -41968,10 +42005,10 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb5.F... Compiling dradbg.F... Compiling sradbg.F... Compiling dradf2.F... +Compiling sradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -41987,7 +42024,6 @@ 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf2.F... Compiling dradf3.F... dradf3.F:32:44: @@ -42071,6 +42107,7 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf4.F... Compiling dradf5.F... +Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -42134,7 +42171,6 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf5.F... Compiling dradfg.F... Compiling sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/fft/pfft1.0/fftpack' @@ -42214,10 +42250,10 @@ 37 | Py_DEPRECATED(3.11) PyAPI_FUNC(void) Py_SetProgramName(const wchar_t *); | ^~~~~~~~~~~~~~~~~ Compiling nwchem_wrap.c... -Compiling nw_inp_from_string.c... nwchem_wrap.c:1800:18: warning: 'error_out' defined but not used [-Wunused-function] 1800 | static PyObject* error_out(PyObject *m) { | ^~~~~~~~~ +Compiling nw_inp_from_string.c... nw_inp_from_string.c: In function 'nw_inp_from_string': nw_inp_from_string.c:33:10: warning: unused variable 'fstring' [-Wunused-variable] 33 | char fstring[255]; @@ -42325,6 +42361,7 @@ 424 | real*8 xa(3),xb(3),xc(3) | ^ note: 'xb[1]' was declared here +Compiling ana_rama.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -42333,11 +42370,9 @@ 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling ana_rama.F... Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... -Compiling ana_rdref.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -42345,8 +42380,8 @@ 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ana_rdref.F... Compiling ana_rdtop.F... -Compiling ana_report.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -42355,7 +42390,7 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ana_rmsdev.F... +Compiling ana_report.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -42366,11 +42401,11 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here +Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... Compiling ana_select.F... Compiling ana_sizref.F... Compiling ana_tag.F... -Compiling ana_task.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -42378,6 +42413,7 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +Compiling ana_task.F... Compiling ana_torsion.F... Compiling ana_wtfram.F... ana_task.F:1004:72: @@ -42625,7 +42661,6 @@ Compiling cf_list.F... Compiling cf_main.F... Compiling cf_pairs.F... -Compiling cf_pbc.F... cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -42650,6 +42685,7 @@ 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_pbc.F... Compiling cf_rdgeom.F... cf_rdgeom.F:162:28: @@ -42662,24 +42698,6 @@ 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) -Compiling cf_uhop.F... -Compiling pme_init.F... cf_init.F:2133:72: 2133 | rlam(1)=one-rlam(1) @@ -42700,6 +42718,24 @@ 2109 | real*8 tlam(3),rlam(3),slam(3) | ^ note: 'rlam' declared here +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) +Compiling cf_uhop.F... +Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... pme_grid.F:522:49: @@ -42898,78 +42934,6 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/space' Compiling sp_init.F... Compiling sp_main.F... -sp_main.F:3870:15: - - 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) - | 2 -...... - 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:3397:7: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3397:23: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:51: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:69: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:2895:7: - - 2880 | + isga(ndxda+1),msa) - | 2 -...... - 2895 | + xs(ndxda+1,1),msa) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:2187:7: - - 2180 | + iwl(indexw,1),mwm,handle_iw) - | 2 -...... - 2187 | + xw(indexw,1,1),mwm,handle_w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:706:43: - - 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) - | 2 -...... - 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:1986:26: - - 1986 | call ga_igop(msp_23,nfold,1,'+') - | 1 -...... - 3585 | call ga_igop(msp_14,nlst,2*npp,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:4060:54: 4047 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) @@ -43065,6 +43029,78 @@ 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3870:15: + + 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) + | 2 +...... + 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:3397:7: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3397:23: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:51: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:69: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:2895:7: + + 2880 | + isga(ndxda+1),msa) + | 2 +...... + 2895 | + xs(ndxda+1,1),msa) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:2187:7: + + 2180 | + iwl(indexw,1),mwm,handle_iw) + | 2 +...... + 2187 | + xw(indexw,1,1),mwm,handle_w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:706:43: + + 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) + | 2 +...... + 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:1986:26: + + 1986 | call ga_igop(msp_23,nfold,1,'+') + | 1 +...... + 3585 | call ga_igop(msp_14,nlst,2*npp,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/space' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libspace.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libspace.a sp_init.o sp_main.o @@ -43322,15 +43358,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling qmmm_check_forces.F... -Compiling qmmm_bq.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)). task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -43347,6 +43374,15 @@ 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmmm_bq.F... +qmmm_check_forces.F:100:56: + + 47 | > mt_int,1,nregion)) + | 2 +...... + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -43358,7 +43394,6 @@ Compiling qmmm_esp.F... Compiling qmmm_cons.F... Compiling qmmm_geom.F... -Compiling qmmm_bq_data.F... qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -43375,6 +43410,7 @@ 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling qmmm_bq_data.F... qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) @@ -43385,23 +43421,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... -Compiling qmmm_output.F... -task_qmmm_dynamics.F:110:28: - - 102 | > mt_int,1,nregion)) - | 2 -...... - 110 | $ 1, oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -task_qmmm_dynamics.F:44:57: - - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 265 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -43425,11 +43444,27 @@ 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] +task_qmmm_dynamics.F:110:28: + + 102 | > mt_int,1,nregion)) + | 2 +...... + 110 | $ 1, oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_dynamics.F:44:57: + + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43440,6 +43475,7 @@ 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 qmmm_output.F... qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43599,15 +43635,6 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) -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)). -Compiling mm_utils.F... task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -43632,6 +43659,15 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_output.F:70:43: + + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +...... + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling mm_utils.F... Compiling qmmm_input.F... qmmm_input.F:550:44: @@ -43844,6 +43880,8 @@ Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... +Compiling qmd_geom_store.F... +Compiling qmd_thermostat.F... qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -43852,8 +43890,6 @@ 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_geom_store.F... -Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... Compiling qmd_write_rst.F... @@ -43933,6 +43969,8 @@ Making libraries in etrans make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/etrans' Compiling et_calc.F... +Compiling et_calc_fmo.F... +Compiling et_fmo_util.F... et_calc.F:632:53: 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then @@ -43941,8 +43979,6 @@ 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling et_calc_fmo.F... -Compiling et_fmo_util.F... Compiling et_input.F... et_input.F:51:60: @@ -43955,6 +43991,7 @@ Compiling et_det.F... Compiling et_2e.F... Compiling et_movecs_read.F... +Compiling et_vectors_inp.F... et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -43963,7 +44000,6 @@ 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling et_vectors_inp.F... Compiling et_fock.F... Compiling et_dens_prod.F... Compiling et_omega2_mult.F... @@ -44192,9 +44228,8 @@ 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-mpich/src/tce/include' -Compiling tce_ao1e.F... +Compiling tce_tile.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -44203,27 +44238,15 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_ao1e.F... Compiling tce_mo1e.F... Compiling tce_ao2e.F... Compiling tce_filename.F... Compiling createfile.F... -Compiling deletefile.F... -Compiling reconcilefile.F... -deletefile.F:131:12: - - 131 | if (j.lt.nfiles) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:22:17: - - 22 | integer i,j - | ^ -note: 'j' was declared here 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... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -44234,6 +44257,19 @@ 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling deletefile.F... +Compiling reconcilefile.F... +deletefile.F:131:12: + + 131 | if (j.lt.nfiles) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +deletefile.F:22:17: + + 22 | integer i,j + | ^ +note: 'j' was declared here +Compiling dratoga.F... Compiling gatodra.F... Compiling gatoeaf.F... Compiling get_block.F... @@ -44244,7 +44280,6 @@ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling put_block.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' -Compiling add_block.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -44255,6 +44290,7 @@ 21 | integer i,j | ^ note: 'j' was declared here +Compiling add_block.F... Compiling tce_tidy.F... add_block.F:29:17: @@ -44266,34 +44302,34 @@ Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... -Compiling tce_diis.F... Compiling tce_e_offset.F... -Compiling tce_diis_init.F... +Compiling tce_diis.F... Compiling tce_guess_t1.F... -Compiling tce_diis_switch.F... +Compiling tce_diis_init.F... Compiling tce_guess_t2.F... -Compiling tce_diis_tidy.F... +Compiling tce_diis_switch.F... Compiling tce_zero.F... -Compiling tce_jacobi_t1.F... +Compiling tce_diis_tidy.F... Compiling tce_print_x1.F... -Compiling tce_jacobi_t2.F... +Compiling tce_jacobi_t1.F... Compiling tce_print_x2.F... -Compiling tce_jacobi_t3.F... +Compiling tce_jacobi_t2.F... Compiling tce_residual_t1.F... -Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_t3.F... Compiling tce_residual_t2.F... -Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_t4.F... Compiling tce_residual_t3.F... -Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l1.F... Compiling tce_residual_t4.F... -Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l2.F... Compiling ma_pack.F... -Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_l3.F... Compiling sf_print.F... -Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_l4.F... Compiling ma_print_compact.F... -Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x1.F... Compiling ma_scale.F... +Compiling tce_jacobi_x2.F... Compiling tce_jacobi_x3.F... Compiling copyfile.F... Compiling tce_jacobi_x4.F... @@ -44302,8 +44338,8 @@ Compiling daxfile.F... Compiling tce_jacobi_y2.F... Compiling daxpyfile.F... -Compiling tce_jacobi_y3.F... Compiling dscalfile.F... +Compiling tce_jacobi_y3.F... Compiling tce_jacobi_y4.F... Compiling tce_aod1.F... Compiling tce_jacobi_t3a.F... @@ -44314,6 +44350,8 @@ Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... +Compiling tce_mod1_offset_new.F... +Compiling tce_eom_init.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -44323,10 +44361,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' -Compiling tce_mod1_offset_new.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' -Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/diis' Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... @@ -44365,7 +44401,6 @@ Compiling tce_x3a_offset.F... Compiling tce_jacobi_tr3.F... Compiling tce_cholesky.F... -Compiling tce_jacobi_tr4.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44374,6 +44409,7 @@ 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_tr4.F... Compiling tce_ao2e_cholesky.F... Compiling tce_jacobi_lr1.F... Compiling tce_ao2e_cholesky_2d.F... @@ -44445,11 +44481,10 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_mo2e_offset_intorb.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' Compiling tce_mo2e_offset_size.F... -Compiling tce_mo2e_trans.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -44560,9 +44595,9 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here +Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -44613,6 +44648,7 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here +Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling tce_restart.F... Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.lock @@ -44623,7 +44659,6 @@ 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... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -44634,9 +44669,8 @@ 78 | 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... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -44647,6 +44681,8 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +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... @@ -44657,10 +44693,8 @@ 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_gradient.F... -Compiling tce_fock_create.F... +Compiling tce_diagnose_t1.F... Compiling ccsd_energy.F... tce_gradient.F:325:54: @@ -44678,10 +44712,16 @@ 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 tce_multipole_create.F... +Compiling tce_fourindex_driver.F... Compiling ccsd_left.F... -Compiling tce_reference_check.F... Compiling ccsd_gradient.F... +Compiling tce_fock_create.F... +Compiling ccsd_1pdm_hh_mo.F... +Compiling tce_multipole_create.F... +Compiling tce_reference_check.F... +Compiling ccsd_1pdm_pp_mo.F... +Compiling ccsd_1pdm_hp_mo.F... +Compiling tce_fourindex_cleanup.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -44690,117 +44730,115 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_fourindex_cleanup.F... -Compiling ccsd_1pdm_hh_mo.F... +Compiling ccsd_1pdm_ph_mo.F... Compiling tce_fock_destroy.F... -Compiling ccsd_1pdm_pp_mo.F... +Compiling ccsd_2pdm_hhhh_mo.F... Compiling tce_multipole_destroy.F... -Compiling ccsd_1pdm_hp_mo.F... Compiling tce_create_t1.F... -Compiling ccsd_1pdm_ph_mo.F... +Compiling ccsd_2pdm_hhhp_mo.F... Compiling tce_create_t2.F... -Compiling ccsd_2pdm_hhhh_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... +Compiling ccsd_2pdm_hphh_mo.F... Compiling tce_create_t3.F... -Compiling ccsd_2pdm_hhhp_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling tce_create_t4.F... -Compiling ccsd_2pdm_hhpp_mo.F... Compiling tce_create_x1.F... -Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hppp_mo.F... Compiling tce_create_x2.F... -Compiling ccsd_2pdm_hphp_mo.F... +Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_create_x3.F... -Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_2pdm_pphp_mo.F... Compiling tce_create_x4.F... -Compiling ccsd_2pdm_pphh_mo.F... +Compiling ccsd_2pdm_pppp_mo.F... Compiling tce_create_y1.F... -Compiling ccsd_2pdm_pphp_mo.F... +Compiling zvec_x_a_a.F... Compiling tce_create_y2.F... -Compiling ccsd_2pdm_pppp_mo.F... +Compiling zvec_x_a_b_a.F... Compiling tce_create_y3.F... -Compiling zvec_x_a_a.F... +Compiling zvec_x_a_b_b.F... Compiling tce_create_y4.F... -Compiling zvec_x_a_b_a.F... +Compiling zvec_x_a_c_a.F... Compiling tce_clone_x1.F... -Compiling zvec_x_a_b_b.F... +Compiling zvec_x_a_c_b.F... Compiling tce_clone_x2.F... -Compiling zvec_x_a_c_a.F... +Compiling zvec_x_a_d.F... Compiling tce_clone_x3.F... -Compiling zvec_x_a_c_b.F... +Compiling zvec_x_a_e_a.F... Compiling tce_clone_x4.F... -Compiling zvec_x_a_d.F... +Compiling zvec_x_a_e_b.F... Compiling tce_clone_y1.F... -Compiling zvec_x_a_e_a.F... Compiling tce_clone_y2.F... -Compiling zvec_x_a_e_b.F... -Compiling tce_clone_y3.F... Compiling zvec_x_a_f_a.F... -Compiling tce_clone_y4.F... +Compiling tce_clone_y3.F... Compiling zvec_x_a_f_b.F... -Compiling tce_t1_offset_new.F... +Compiling tce_clone_y4.F... Compiling zvec_x_b_a_a.F... -Compiling tce_t2_offset_new.F... +Compiling tce_t1_offset_new.F... Compiling zvec_x_b_a_b.F... -Compiling tce_t3_offset_new.F... +Compiling tce_t2_offset_new.F... Compiling zvec_x_b_b_a.F... -Compiling tce_t4_offset_new.F... +Compiling tce_t3_offset_new.F... Compiling zvec_x_b_b_b.F... -Compiling tce_x1_offset_new.F... +Compiling tce_t4_offset_new.F... Compiling zvec_x_b_c.F... -Compiling tce_x2_offset_new.F... Compiling zvec_x_b_d_a.F... -Compiling tce_x3_offset_new.F... +Compiling tce_x1_offset_new.F... Compiling zvec_x_b_d_b.F... -Compiling tce_x4_offset_new.F... +Compiling tce_x2_offset_new.F... Compiling zvec_x_b_e_a.F... -Compiling tce_y1_offset_new.F... +Compiling tce_x3_offset_new.F... Compiling zvec_x_b_e_b.F... -Compiling tce_y2_offset_new.F... +Compiling tce_x4_offset_new.F... Compiling zvec_x_b_f.F... -Compiling tce_y3_offset_new.F... +Compiling tce_y1_offset_new.F... Compiling zvec_x_c_a.F... -Compiling tce_y4_offset_new.F... +Compiling tce_y2_offset_new.F... Compiling zvec_x_c_b.F... -Compiling tce_ccsd_driver.F... +Compiling tce_y3_offset_new.F... Compiling ccsd_zvec.F... -Compiling tce_ccsdt_driver.F... +Compiling tce_y4_offset_new.F... Compiling wdm_hh_mo_a.F... -Compiling tce_ccsdtq_driver.F... +Compiling tce_ccsd_driver.F... Compiling wdm_hh_mo_b_a_a.F... -Compiling tce_ccsd_perturbative.F... +Compiling tce_ccsdt_driver.F... Compiling wdm_hh_mo_b_a_b.F... -Compiling tce_ccsd_lambda_perturbative.F... +Compiling tce_ccsdtq_driver.F... Compiling wdm_hh_mo_b_b_a.F... -Compiling tce_ccsd_lambda_driver.F... +Compiling tce_ccsd_perturbative.F... Compiling wdm_hh_mo_b_b_b.F... -Compiling tce_ccsdt_lambda_driver.F... +Compiling tce_ccsd_lambda_perturbative.F... Compiling wdm_hh_mo_c_a.F... -Compiling tce_ccsdtq_lambda_driver.F... +Compiling tce_ccsd_lambda_driver.F... Compiling wdm_hh_mo_c_b_a.F... -Compiling tce_ccsd_response_driver.F... +Compiling tce_ccsdt_lambda_driver.F... Compiling wdm_hh_mo_c_b_b.F... -Compiling tce_ccsdt_response_driver.F... +Compiling tce_ccsdtq_lambda_driver.F... Compiling wdm_hh_mo_c_c_a.F... -Compiling tce_ccsdtq_response_driver.F... +Compiling tce_ccsd_response_driver.F... Compiling wdm_hh_mo_c_c_b.F... -Compiling tce_ccsd_symm_polar.F... +Compiling tce_ccsdt_response_driver.F... +Compiling tce_ccsdtq_response_driver.F... Compiling wdm_hh_mo_c_d.F... -Compiling tce_ccsdt_symm_polar.F... +Compiling tce_ccsd_symm_polar.F... Compiling wdm_hh_mo_c_e_a.F... -Compiling tce_ccsdtq_symm_polar.F... +Compiling tce_ccsdt_symm_polar.F... Compiling wdm_hh_mo_c_e_b.F... -Compiling tce_ccsd_lambda_response_driver.F... -Compiling tce_ccsd_asym_polar.F... +Compiling tce_ccsdtq_symm_polar.F... Compiling wdm_hh_mo_c_f_a.F... +Compiling tce_ccsd_lambda_response_driver.F... Compiling wdm_hh_mo_c_f_b.F... -Compiling tce_ccsd_hyperpolar.F... Compiling wdm_hh_mo_d.F... +Compiling tce_ccsd_asym_polar.F... +Compiling wdm_hp_mo_a.F... +Compiling tce_ccsd_hyperpolar.F... +Compiling wdm_hp_mo_b_a_a.F... Compiling tce_ao2e_new.F... +Compiling wdm_hp_mo_b_a_b.F... Compiling tce_mo2e_new.F... -Compiling wdm_hp_mo_a.F... +Compiling wdm_hp_mo_b_b_a.F... Compiling tce_tile_new.F... -Compiling wdm_hp_mo_b_a_a.F... +Compiling wdm_hp_mo_b_b_b.F... Compiling tce_init_new.F... -Compiling wdm_hp_mo_b_a_b.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -44809,8 +44847,6 @@ 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 tce_mo2e_zones_4a_disk_4s_new_patch.F... -Compiling wdm_hp_mo_b_b_a.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -44851,7 +44887,9 @@ 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_b_b_b.F... +Compiling wdm_hp_mo_b_c.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... +Compiling wdm_hp_mo_b_d_a.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... tce_tile_new.F:451:72: @@ -44863,10 +44901,8 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling wdm_hp_mo_b_d_b.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling wdm_hp_mo_b_c.F... -Compiling tce_ao2e_disk.F... -Compiling wdm_hp_mo_b_d_a.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -44877,8 +44913,8 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling tce_mo2e_disk.F... -Compiling wdm_hp_mo_b_d_b.F... +Compiling wdm_hp_mo_b_e_a.F... +Compiling tce_ao2e_disk.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -44889,88 +44925,90 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling wdm_hp_mo_b_e_b.F... +Compiling tce_mo2e_disk.F... +Compiling wdm_hp_mo_b_f.F... Compiling tce_mo2e_disk_2eorb.F... -Compiling wdm_hp_mo_b_e_a.F... +Compiling wdm_hp_mo_c.F... Compiling tce_mo2e_incore_2eorb.F... -Compiling wdm_hp_mo_b_e_b.F... +Compiling wdm_pp_mo_a.F... Compiling tce_mo2e_incore_2eorb_split.F... -Compiling wdm_hp_mo_b_f.F... +Compiling wdm_pp_mo_b_a_a.F... Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling wdm_hp_mo_c.F... +Compiling wdm_pp_mo_b_a_b.F... Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling wdm_pp_mo_a.F... +Compiling wdm_pp_mo_b_b_a.F... Compiling tce_mo2e_2emet3.F... -Compiling wdm_pp_mo_b_a_a.F... -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 261 | if(size_4af.le.size_max2) then - | ^ + 262 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here +Compiling wdm_pp_mo_b_b_b.F... Compiling tce_mo2e_2emet3_n5.F... -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 261 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: 101 | integer size_max1,size_max2,ip_max1,ip_max2 | ^ note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 262 | if(size_4af.le.size_max2) then - | ^ + 261 | if(size_4af.le.size_max2) then + | ^ Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling wdm_pp_mo_b_a_b.F... +Compiling wdm_pp_mo_b_c.F... Compiling tce_mo2e_2emet4.F... -Compiling wdm_pp_mo_b_b_a.F... +Compiling wdm_pp_mo_b_d_a.F... Compiling tce_mo2e_2emet4_n5.F... -Compiling wdm_pp_mo_b_b_b.F... -tce_mo2e_2emet3_n5.F:602:72: +tce_mo2e_2emet3.F:572:72: - 602 | key_end(i)=ibuba + 572 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: +tce_mo2e_2emet3.F:76:34: 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet3.F:572:72: +Compiling wdm_pp_mo_b_d_b.F... +Compiling get_hash_block_ma.F... +tce_mo2e_2emet3_n5.F:602:72: - 572 | key_end(i)=ibuba + 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:34: +tce_mo2e_2emet3_n5.F:76:34: 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling get_hash_block_ma.F... -Compiling wdm_pp_mo_b_c.F... +Compiling wdm_pp_mo_b_e_a.F... Compiling ccsd_energy_loc.F... -Compiling wdm_pp_mo_b_d_a.F... tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -44981,6 +45019,20 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling wdm_pp_mo_b_e_b.F... +Compiling cc2_energy.F... +tce_mo2e_2emet4_n5.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4_n5.F:82:34: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling wdm_pp_mo_b_f.F... +Compiling ccsd_lambda.F... tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -45001,28 +45053,12 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling cc2_energy.F... -tce_mo2e_2emet4_n5.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling wdm_pp_mo_b_d_b.F... -Compiling ccsd_lambda.F... -Compiling wdm_pp_mo_b_e_a.F... +Compiling tce_grad_tidy.F... Compiling ccsd_lr_alpha.F... -Compiling wdm_pp_mo_b_e_b.F... +Compiling tce_ccsd_1prdm.F... Compiling ccsd_qr_beta.F... -Compiling wdm_pp_mo_b_f.F... +Compiling tce_dens_hhhh_offset.F... Compiling tce_dgeev.F... -Compiling tce_grad_tidy.F... -Compiling tce_ccsd_1prdm.F... -Compiling tce_schmidt.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -45033,7 +45069,9 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here -Compiling tce_dens_hhhh_offset.F... +Compiling tce_dens_hhhp_offset.F... +Compiling tce_schmidt.F... +Compiling tce_dens_hhpp_offset.F... Compiling tensor_read_write.F... tensor_read_write.F:129:39: @@ -45051,19 +45089,22 @@ 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_hphh_offset.F... Compiling tce_diis_act.F... -Compiling tce_dens_hhhp_offset.F... +Compiling tce_dens_hphp_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_dens_hhpp_offset.F... +Compiling tce_dens_hppp_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling tce_dens_hphh_offset.F... -Compiling tce_dens_hphp_offset.F... +Compiling tce_dens_pphh_offset.F... Compiling tce_t2a_offset.F... +Compiling tce_dens_pphp_offset.F... Compiling tce_x2a_offset.F... -Compiling tce_dens_hppp_offset.F... -Compiling tce_dens_pphh_offset.F... +Compiling tce_dens_pppp_offset.F... Compiling new_ga4ind_N5.F... -Compiling tce_dens_pphp_offset.F... +Compiling tce_zvec_x1_offset.F... +Compiling new4ind_N5_osu.F... +Compiling tce_2pdm_offset.F... +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -45074,9 +45115,8 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_dens_pppp_offset.F... +Compiling put_2pdm_hhhh.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba @@ -45087,20 +45127,15 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling tce_zvec_x1_offset.F... +Compiling put_2pdm_hhhp.F... +Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +Compiling put_2pdm_hhpp.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 tce_2pdm_offset.F... -Compiling tce_eom_xguess.F... -Compiling put_2pdm_hhhh.F... -Compiling tce_eom_yguess.F... -Compiling put_2pdm_hhhp.F... -Compiling ma_transpose.F... -Compiling put_2pdm_hhpp.F... tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -45111,6 +45146,7 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling ma_transpose.F... Compiling put_2pdm_hphh.F... tce_mo2e_zones_4a_disk_ga_N5.F:700:72: @@ -45128,8 +45164,8 @@ Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... Compiling tce_1pdm_offset.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce' Compiling put_1pdm_hh.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce' Compiling put_1pdm_hp.F... Compiling put_1pdm_ph.F... Compiling put_1pdm_ph_2.F... @@ -45140,7 +45176,6 @@ Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... -Compiling tce_grad1.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -45149,11 +45184,11 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tce_grad1.F... Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... Compiling eomccsd_energy.F... -Compiling eomccsd_left.F... eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -45174,6 +45209,7 @@ 26 | double precision cpu, wall | ^ note: 'wall' declared here +Compiling eomccsd_left.F... eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -45333,7 +45369,6 @@ | ^ note: 'k_left' declared here Compiling ccsd2_q.F... -Compiling ccsd2_q_left.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -45344,7 +45379,7 @@ 32 | integer k_right,l_right | ^ note: 'k_right' declared here -Compiling ccsd2_q_right.F... +Compiling ccsd2_q_left.F... ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -45355,8 +45390,8 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsd2_q_right.F... Compiling ccsdt2_q.F... -Compiling ccsdt2_q_left.F... ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -45367,7 +45402,7 @@ 42 | integer k_right,l_right | ^ note: 'k_right' declared here -Compiling ccsdt2_q_right.F... +Compiling ccsdt2_q_left.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -45378,6 +45413,7 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... @@ -45402,8 +45438,6 @@ | 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... 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) @@ -45424,6 +45458,8 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling ccsd_t_singles_l_6dts.F... +Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... Compiling ccsd_t_transpose.F... Compiling offl_ccsd_t_doubles_l.F... @@ -45728,124 +45764,124 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb2.F:295:72: +emb1.F:288:72: - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:22: +emb1.F:80:22: - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: +emb1.F:81:22: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:19: +emb1.F:79:19: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^ note: 'k_den' declared here -emb2.F:313:72: +emb1.F:308:72: - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:20: +emb1.F:89:20: - 92 | integer k_den0,l_den0 + 89 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:20: +emb1.F:126:20: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:25: +emb1.F:128:25: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -emb1.F:288:72: +emb2.F:295:72: - 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:80:22: +emb2.F:82:22: - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:22: +emb2.F:83:22: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:19: +emb2.F:81:19: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^ note: 'k_den' declared here -emb1.F:308:72: +emb2.F:313:72: - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:89:20: +emb2.F:92:20: - 89 | integer k_den0,l_den0 + 92 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:20: +emb2.F:129:20: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:25: +emb2.F:131:25: - 128 | integer l_c1v,k_c1v + 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/emb' @@ -46108,6 +46144,7 @@ Compiling creomccsd_t_n2_act_mem.F... Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... +Compiling ccsd_t_d_act.F... cr_eomccsd_tasim.F:261:72: 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46128,7 +46165,6 @@ 86 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsd_t_d_act.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/cr_eomccsd_t_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/cr_eomccsd_t_act' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libtce.lock @@ -47514,11 +47550,11 @@ 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' -Compiling tce_mrcc_uhf.F... Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... tce_mrcc_tile.F:671:72: @@ -47545,19 +47581,16 @@ | ^ note: '__result_nxtasksub' was declared here Compiling tce_mrcc_sublock.c... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/tce/mrcc/ccsd' 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 tce_mrcc_force_orben.F... -Compiling mr_ccsd_e.F... Compiling tce_mrcc_diis_init.F... -Compiling mr_ccsd_t1.F... Compiling tce_mrcc_heff.F... -Compiling mr_ccsd_t2.F... Compiling tce_mrcc_diis.F... -Compiling mr_ccsd_dcl.F... +Compiling mr_ccsd_e.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -47575,16 +47608,19 @@ | 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 T2_C2_1.F... +Compiling mr_ccsd_t1.F... Compiling tce_mrcc_jacobi_t2.F... -Compiling T2_C2.F... +Compiling mr_ccsd_t2.F... Compiling tce_mrcc_gacp.F... -Compiling T2_pg_C2_1.F... +Compiling mr_ccsd_dcl.F... Compiling tce_mrcc_daxfile.F... -Compiling T2_pg_C2.F... +Compiling T2_C2_1.F... Compiling tce_mrcc_diis_tidy.F... +Compiling T2_C2.F... Compiling tce_jacobi_sub_t1.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... @@ -47694,7 +47730,6 @@ | ^ note: 'ioff' was declared here Compiling tce_uss_offdiagonal_3.F... -Compiling tce_uss_offdiagonal_4.F... tce_uss_offdiagonal_2.F:417:11: 417 | if(ioff1.ne.ioff) then @@ -47705,6 +47740,7 @@ 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^ 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) @@ -47715,6 +47751,7 @@ 33 | integer l_r4a,k_r4a | ^ note: 'k_r4a' declared here +Compiling ccsd_r3.F... tce_uss_offdiagonal_3.F:462:11: 462 | if(ioff1.ne.ioff) then @@ -47725,7 +47762,7 @@ 57 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^ note: 'ioff' was declared here -Compiling ccsd_r3.F... +Compiling ccsd_r4.F... tce_uss_offdiagonal_4.F:465:11: 465 | if(ioff1.ne.ioff) then @@ -47736,7 +47773,6 @@ 49 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^ note: 'ioff' was declared here -Compiling ccsd_r4.F... Compiling tce_uss_aux.F... Compiling tce_uss_T1_R1.F... Compiling tce_uss_T2_R2.F... @@ -47793,6 +47829,8 @@ Compiling mm_bond_coords.F... Compiling mm_link.F... Compiling mm_geom.F... +Compiling mm_vdw_coords.F... +Compiling mm_bq.F... mm_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) @@ -47801,10 +47839,16 @@ 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling mm_vdw_coords.F... -Compiling mm_bq.F... Compiling mm_neb.F... Compiling mm_cons.F... +mm_cons.F:68:29: + + 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) + | 2 +...... + 68 | + ns,dbl_mb(i_as))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). mm_neb.F:46:52: 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) @@ -47818,14 +47862,6 @@ 143 | & call errquit("error getting crdparm "//pname,0 -1) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -mm_cons.F:68:29: - - 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) - | 2 -...... - 68 | + ns,dbl_mb(i_as))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/mm' Got lock on /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libmm.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-mpich/lib/LINUX64/libmm.a mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o @@ -48031,7 +48067,6 @@ Making libraries in ccca make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/ccca' Compiling task_ccca.F... -Compiling ccca_utils.F... task_ccca.F:69:27: 45 | + call errquit('task_ccca: rtdb_cput failed',0,RTDB_ERR) @@ -48058,6 +48093,7 @@ 140 | call ccca_err(rtdb_put(rtdb,'ccca:stage',MT_INT,1,0),errcode) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccca_utils.F... ccca_utils.F:1476:51: 1469 | if (.not.rtdb_put(rtdb,'ccca:nopen',mt_int,1,nopen)) @@ -48085,7 +48121,6 @@ Making libraries in dimqm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-mpich/src/dimqm' Compiling dimqm_input.F... -Compiling dimpar_input.F... dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -48094,6 +48129,7 @@ 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dimpar_input.F... dimpar_input.F:265:38: 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) @@ -48103,7 +48139,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling dimqm_prep.F... -Compiling dimqm_main.F... dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -48128,6 +48163,7 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling dimqm_main.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -48167,14 +48203,6 @@ Compiling dimqm_iterative.F... Compiling qmr_real.F... Compiling qmr_complex.F... -Compiling matvecReal.F... -matvecReal.F:59:62: - - 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -48183,6 +48211,14 @@ 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling matvecReal.F... +matvecReal.F:59:62: + + 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling matvecComplex.F... matvecComplex.F:63:62: @@ -48321,7 +48357,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling dimqm_tidy.F... Compiling qmr_seed_complex.F... -Compiling seeded_qmr_complex.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -48338,6 +48373,7 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling seeded_qmr_complex.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -48393,7 +48429,6 @@ Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... -Compiling dimqm_util.F... dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) @@ -48402,6 +48437,7 @@ 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling dimqm_util.F... dimqm_util.F:73:57: 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -48575,7 +48611,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling gw_init.F... -Compiling gw_finalize.F... gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -48592,6 +48627,7 @@ 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling gw_finalize.F... Compiling gw_memory.F... Compiling gw_vxc.F... Compiling gw_donewton.F... @@ -48624,7 +48660,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling gw_analytic.F... Compiling gw_analytic_newton.F... -Compiling gw_analytic_graph.F... gw_analytic_newton.F:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48640,6 +48675,7 @@ 204 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling gw_analytic_graph.F... gw_analytic_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) @@ -52474,7 +52510,7 @@ 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.2341443 +Could not open file: tce_mrcc_sublock.F.2111809 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 @@ -52656,17 +52692,17 @@ for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$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 @@ -52688,26 +52724,26 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.F +echo "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/$routine/g stub.skeleton >> ../stubs.F ; \ done +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$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 -cp util_module_avail_F.begin ../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 "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F 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 -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 >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG @@ -54268,22 +54304,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling geom_numcore.F... -geom_numcore.F:106:51: - - 99 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then - | 2 -...... - 106 | if(rtdb_get(rtdb, key, mt_int, num_elem, tagfrz)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -geom_numcore.F:111:54: - - 99 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then - | 2 -...... - 111 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) geom.F:1105:11: 1101 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -54300,6 +54320,22 @@ 602 | $ coords(1,1,geom)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +geom_numcore.F:106:51: + + 99 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then + | 2 +...... + 106 | if(rtdb_get(rtdb, key, mt_int, num_elem, tagfrz)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +geom_numcore.F:111:54: + + 99 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then + | 2 +...... + 111 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) geom.F:2406:30: 2406 | geom_isbq = inp_compare(0,tag,'bq') @@ -54685,7 +54721,6 @@ 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... -Compiling task_ncc.F... task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -54726,6 +54761,7 @@ 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_ncc.F... Compiling task_rfcf.F... task_rfcf.F:117:61: @@ -54953,6 +54989,7 @@ Compiling util_getarg.F... Compiling util_nwchemrc.F... Compiling util_md.F... +Compiling util_md_c.c... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -54985,7 +55022,6 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling util_md_c.c... Compiling util_md_sockets.c... Compiling dgewr.F... Compiling atoi.F... @@ -55129,7 +55165,6 @@ 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... -Compiling util_ga_test.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -55146,6 +55181,7 @@ 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_ga_test.F... Compiling util.c... util_ga_test.F:1198:35: @@ -55380,7 +55416,6 @@ 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 @@ -55391,6 +55426,7 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here +Compiling util_io.F... Compiling util_xyz.F... Compiling util_ma.F... Compiling util_mpinap.c... @@ -55485,6 +55521,8 @@ 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: @@ -55494,8 +55532,6 @@ 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-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 dabssum.F... 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 @@ -55504,8 +55540,8 @@ Compiling dabsmax.F... Compiling util_version.F... Compiling dfill.F... -Compiling ifill.f... Compiling util_scalapack_info.F... +Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... @@ -55549,6 +55585,16 @@ | ^ note: 'c' was declared here Compiling util_gnxtval.c... +util_rsg.f:325:72: + + 325 | 60 b(j,i) = x / y + | ^ +Warning: 'y' may be used uninitialized [-Wmaybe-uninitialized] +util_rsg.f:256:26: + + 256 | double precision x,y + | ^ +note: 'y' was declared here Compiling nxtask.F... nxtask.F:125:72: @@ -55560,16 +55606,6 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -util_rsg.f:325:72: - - 325 | 60 b(j,i) = x / y - | ^ -Warning: 'y' may be used uninitialized [-Wmaybe-uninitialized] -util_rsg.f:256:26: - - 256 | double precision x,y - | ^ -note: 'y' was declared here nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] Compiling util_mirror.F... util_mirror.F:24:23: @@ -57256,7 +57292,6 @@ Compiling cons.F... Compiling cons_utils.F... Compiling cons_springs.F... -Compiling cons_rtdb.F... cons.F:564:20: 564 | > mt_int,1,nfa) @@ -57265,6 +57300,7 @@ 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling cons_rtdb.F... Compiling cons_data.F... cons_springs.F:184:52: @@ -57428,6 +57464,8 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intd_init.F... +Compiling intd_1e3ov.F... +Compiling intbd_init4c.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -57436,8 +57474,6 @@ 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intd_1e3ov.F... -Compiling intbd_init4c.F... Compiling intbd_2e4c.F... intbd_2e4c.F:283:29: @@ -57773,7 +57809,6 @@ Compiling hfdkei.F... Compiling hfdnai.f... Compiling hfefi.f... -Compiling hf2d_2a.F... hfderi.F:246:16: 246 | if( kl.gt.ij ) go to 480 @@ -57784,6 +57819,7 @@ 120 | ij = (ma*(ma-1))/2 + mb | ^ note: 'ij' was declared here +Compiling hf2d_2a.F... Compiling hf2d_2b.F... Compiling hf2d_2a2b.F... Compiling hf2d_3a.F... @@ -58461,6 +58497,8 @@ | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) Compiling spec_block.F... +Compiling cshneg.f... +Compiling d_datlog.F... spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) @@ -58551,8 +58589,6 @@ 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: @@ -59154,24 +59190,6 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -Compiling transfor.F... -Compiling gencon.f... -gencon.f:352:72: - - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:366:72: - - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:370:72: - - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -Compiling derivat.F... precalc2.F:488:24: 488 | est_ip=1.d0 @@ -59192,6 +59210,24 @@ 562 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here +Compiling transfor.F... +Compiling gencon.f... +gencon.f:352:72: + + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:366:72: + + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:370:72: + + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Compiling derivat.F... Compiling convert.f... Compiling test_calc2.f... Compiling screened_op.F... @@ -59807,6 +59843,22 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling ga_atom_blk.F... Compiling scf.F... +scf.F:193:9: + + 191 | & cam_exch)) cam_exch=.false. + | 2 + 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, + 193 | & cam_omega)) cam_omega=0.d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +scf.F:307:56: + + 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) + | 2 +...... + 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling scf_input.F... scf_input.F:52:60: @@ -59824,22 +59876,6 @@ 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -scf.F:193:9: - - 191 | & cam_exch)) cam_exch=.false. - | 2 - 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, - 193 | & cam_omega)) cam_omega=0.d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -scf.F:307:56: - - 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) - | 2 -...... - 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling schwarz_init.F... Compiling vectors_inp.F... vectors_inp.F:234:51: @@ -60060,6 +60096,7 @@ 164 | $ odensityscreen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rohf.F... scf_vec_guess.F:295:31: 144 | call ga_copy(g_tmp, g_movecs) @@ -60116,7 +60153,6 @@ 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -60420,6 +60456,7 @@ Compiling uhf.F... Compiling uhf_hessv.F... Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -60508,7 +60545,6 @@ 1591 | if (odebug) call ga_print(g_grad) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling uhf_hessv2.F... Compiling print_integ_list.F... Compiling print_1eints.F... Compiling riscf_square.F... @@ -60818,6 +60854,7 @@ Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... Compiling cosmo_fock.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf' uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -60828,7 +60865,6 @@ 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -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' Compiling fock_2e_task.F... @@ -60859,12 +60895,14 @@ Compiling fock_2e_c.F... Compiling fock_scale.F... Compiling fock_densc.F... -Compiling xlm_poles.F... Compiling schwarz_atom.F... -Compiling cheby.F... +Compiling xlm_poles.F... Compiling comp4_ext.F... -Compiling fastj.F... +Compiling cheby.F... Compiling schwarz_sh.F... +Compiling fastj.F... +Compiling int2e_file.F... +Compiling anlfit.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -60881,8 +60919,8 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling anlfit.F... -Compiling int2e_file.F... +Compiling ao_replicated.F... +Compiling cart_trans.F... anlfit.F:615:72: 615 | D(1)=PTWO @@ -60893,7 +60931,7 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -Compiling cart_trans.F... +Compiling gauleg.f... fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -60904,8 +60942,6 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here -Compiling ao_replicated.F... -Compiling gauleg.f... Compiling solver.F... solver.F:1030:15: @@ -60937,6 +60973,7 @@ 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... ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -60957,6 +60994,18 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^ note: 'ihi' declared here +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... fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -61017,26 +61066,7 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was 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... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf' -Compiling fastj_direct.F... Compiling fastj_range.f... -pot_shell.F:88:52: - - 88 | double precision qm2, qm1, q0, qp1, qp2, start - | ^ -Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] Compiling newfmm.F... newfmm.F:1152:26: @@ -61054,8 +61084,14 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf' Compiling potential.F... Compiling sint.F... +pot_shell.F:88:52: + + 88 | double precision qm2, qm1, q0, qp1, qp2, start + | ^ +Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) @@ -61066,16 +61102,6 @@ 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) @@ -61106,6 +61132,16 @@ 530 | double precision hx, hy, hz, xo, yo, zo, sum, | ^ note: 'zo' was declared here +solver.F:99:72: + + 99 | $ write(6,15) etime(tt) - start + | ^ +Warning: 'start' may be used uninitialized [-Wmaybe-uninitialized] +solver.F:34:32: + + 34 | real*4 etime, tt(2), start + | ^ +note: 'start' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf/fast' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/ddscf/fast' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libddscf.lock @@ -61258,6 +61294,7 @@ Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) Compiling sifs0.F... 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 ) @@ -61266,7 +61303,6 @@ 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' Compiling moints_cutil.c... Compiling moints_aodisk.F... Compiling moints_2x.F... @@ -61453,15 +61489,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling dft_input.F... -Compiling tol_inp.F... -tol_inp.F:70:57: - - 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) - | 2 -...... - 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -61518,8 +61545,16 @@ 926 | if (.not.rtdb_put(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tol_inp.F... +tol_inp.F:70:57: + + 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) + | 2 +...... + 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling grid_inp.F... -Compiling xc_inp.F... grid_inp.F:144:60: 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) @@ -61528,6 +61563,7 @@ 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling xc_inp.F... Compiling conv_inp.F... conv_inp.F:191:55: @@ -61553,7 +61589,6 @@ 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cdft_inp.F... xc_inp.F:4094:55: 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) @@ -61562,6 +61597,7 @@ 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 cdft_inp.F... cdft_inp.F:71:54: 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) @@ -61894,6 +61930,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling dft_cg_info.F... +Compiling dft_cg_guess.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -61918,7 +61955,6 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_cg_guess.F... Compiling dft_cg_solve.F... dft_cg_solve.F:120:11: @@ -61930,6 +61966,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... +Compiling dft_roks_fock.F... dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -61938,7 +61975,6 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling dft_roks_fock.F... dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -61994,6 +62030,8 @@ Compiling dft_roks_search_precond.F... Compiling dft_roks_step_energy.F... Compiling dft_uks_energy.F... +Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_hessv.F... dft_uks_energy.F:331:49: 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then @@ -62002,8 +62040,6 @@ 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_uks_hessv_2e.F... -Compiling dft_uks_hessv.F... Compiling dft_uks_nr_solve.F... Compiling dft_uks_search_precond.F... Compiling dft_uks_step_energy.F... @@ -62096,6 +62132,7 @@ Compiling vectors_so.F... Compiling grad_dens_so.F... Compiling grad1_so.F... +Compiling diis_driver_so.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -62112,7 +62149,6 @@ 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling diis_driver_so.F... Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... Compiling diis_core_so.F... @@ -62183,6 +62219,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling movecs_anal_so.F... +Compiling getv_coul.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -62199,7 +62236,6 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling getv_coul.F... Compiling getv_exch0.F... Compiling getv_exchX.F... Compiling getv_exchY.F... @@ -62245,12 +62281,13 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/coulomb' Compiling dft_3cincor.F... Compiling dft_mem3c.F... +Compiling dft_fitcd.F... dft_3cincor.F:91:26: 91 | integer size_atblock | ^ Warning: 'size_atblock' may be used uninitialized [-Wmaybe-uninitialized] -Compiling dft_fitcd.F... +Compiling dft_fitvc.F... dft_fitcd.F:93:33: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) @@ -62267,7 +62304,6 @@ 202 | call ycopy(nbf_cd,0.D0,0,dbl_mb(iTcgtf),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_fitvc.F... Compiling dft_genspm.F... Compiling dft_get2eri.F... Compiling dft_getspm.F... @@ -62290,6 +62326,7 @@ Compiling chk_dens.F... Compiling xc_util.F... Compiling xc_chkdispauto.F... +Compiling xc_vdw_init.F... xc_util.F:368:55: 363 | xc_getxcfac=rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, @@ -62306,7 +62343,6 @@ 463 | if (.not.rtdb_put(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling xc_vdw_init.F... Compiling 2ndDerivB97.c... 2ndDerivB97.c: In function 'dft_xckernel_cb97_': 2ndDerivB97.c:499:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] @@ -62329,6 +62365,7 @@ 500 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ Compiling xc_eval_basis.F... +Compiling a_dist.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -62337,7 +62374,6 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling a_dist.F... Compiling eumac.F... Compiling qdist.F... Compiling scat_mat.F... @@ -62376,6 +62412,7 @@ Compiling xc_fd.F... Compiling xc_pbe96.F... Compiling xc_hcth.F... +Compiling xc_xpbe96.F... xc_pbe96.F:30:26: 30 | double precision fac, facl @@ -62411,7 +62448,7 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_xpbe96.F... +Compiling xc_xpw91.F... xc_pbe96.F:107:40: 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA @@ -62457,7 +62494,9 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_xpw91.F... +Compiling xc_tarad.F... +Compiling xc_murakn.F... +Compiling xc_mitani.F... xc_pbe96.F:30:26: 30 | double precision fac, facl @@ -62543,9 +62582,6 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^ note: 'd2fatnumdtda' was declared here -Compiling xc_tarad.F... -Compiling xc_murakn.F... -Compiling xc_mitani.F... Compiling xc_mitani_dmr.F... Compiling xc_signf.F... Compiling xc_gill96.F... @@ -62570,7 +62606,6 @@ Compiling xc_kop.F... Compiling xc_bc95.F... Compiling xc_xm05.F... -Compiling xc_cm05.F... xc_xm05.F:53:26: 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 @@ -62676,6 +62711,8 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here +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)) @@ -62716,7 +62753,6 @@ 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))) @@ -62773,6 +62809,7 @@ Compiling xc_xwpbe.F... Compiling hse08fx.F... Compiling xc_xsogga.F... +Compiling xc_xmvs15.F... xc_xsogga.F:56:27: 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 @@ -62868,7 +62905,6 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here -Compiling xc_xmvs15.F... Compiling xc_xm11.F... Compiling xc_xmn12.F... Compiling xc_xmn15.F... @@ -62970,6 +63006,7 @@ Compiling xc_xb86b.F... Compiling xc_xdm.F... Compiling ts_eval_fnl.F... +Compiling ts_tf.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -62978,7 +63015,6 @@ 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling ts_tf.F... Compiling ts_vw.F... Compiling xc_xn12.F... xc_xn12.F:196:11: @@ -63380,7 +63416,6 @@ Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... Compiling xc_vdw_main.F... -Compiling xc_vdw_util.F... xc_vdw_main.F:516:53: 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) @@ -63389,6 +63424,7 @@ 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling xc_vdw_util.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/xc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/xc' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwdft.lock @@ -63405,8 +63441,6 @@ Compiling ga_inv_seq.F... Compiling dft_invio.F... Compiling dft_print_mats.F... -Compiling dft_save_mats.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/util' dft_print_mats.F:85:27: 62 | call ga_get(g_s, ibf, ibf, jbf, jbf, val, 1) @@ -63415,6 +63449,8 @@ 85 | call ga_get(g_svecs, ibf, ibf, jbf, jbf, val, 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling dft_save_mats.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/util' Compiling dft_gather.F... Compiling dft_header.F... Compiling dft_mpole.F... @@ -63426,6 +63462,8 @@ Compiling nbf_to_mbf.F... Compiling dft_frozemb.F... Compiling dft_frozemb_fde.F... +Compiling int_1e_fde.F... +Compiling sca_lab_mat.F... dft_frozemb_fde.F:238:20: 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then @@ -63447,8 +63485,6 @@ 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling int_1e_fde.F... -Compiling sca_lab_mat.F... Compiling dft_utilmap.F... Compiling dft_genutils.F... dft_utilmap.F:125:72: @@ -63491,6 +63527,7 @@ 70 | integer get_lo(3),get_hi(3) | ^ note: 'get_hi' declared here +Compiling dft_cholinv.F... dft_genutils.F:45:72: 45 | $ call errquit (pname//"n1 must equal n2") @@ -63517,7 +63554,6 @@ 134 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dft_cholinv.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/util' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/util' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwdft.lock @@ -63673,6 +63709,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling grid_qpts.F... Compiling grid_quadv0.F... +Compiling grid_quadv0a.F... grid_quadv0.F:463:72: 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) @@ -63702,7 +63739,6 @@ 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_quadv0a.F... Compiling grid_quadv0b.F... grid_quadv0a.F:237:34: @@ -63722,6 +63758,71 @@ 63 | logical oprint_qbecke | ^ note: 'oprint_qbecke' was declared here +Compiling grid_quadvc.F... +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) @@ -63792,72 +63893,8 @@ 126 | integer irdens_atom_fde, lrdens_atom_fde | ^ note: 'irdens_atom_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... +Compiling grid_eaf.F... grid_quadv0b.F:467:72: 467 | & ttau_fde, kske, do_xdm) @@ -63868,7 +63905,6 @@ 92 | integer llap_fde, ilap_fde | ^ note: 'ilap_fde' was declared here -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' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwdft.lock @@ -63882,6 +63918,7 @@ Compiling dft_grad_top.F... Compiling dftg_getxc.F... Compiling dft_gradients.F... +Compiling grad_dft.F... dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -63914,7 +63951,6 @@ 657 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling grad_dft.F... Compiling dftg_getcden.F... Compiling dftg_getxden.F... Compiling dftg_gridpart.F... @@ -64014,7 +64050,6 @@ Compiling dftg_wderiv.F... Compiling dftg_gridssw.F... Compiling dftg_gridsswold.F... -Compiling dftg_signf.F... dftg_gridssw.F:163:34: 163 | double precision mu,mu1,dmu1,dmu2,dmu3,dmu1dmu @@ -64035,6 +64070,7 @@ 163 | double precision mu,mu1,dmu1,dmu2,dmu3,dmu1dmu | ^ note: 'dmu3' was declared here +Compiling dftg_signf.F... Compiling dftg_quadv0b_adft.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/dftgrad' @@ -64299,6 +64335,7 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/lr_tddft_grad' Compiling tddft_gradient.F... Compiling tddft_grad_init.F... +Compiling tddft_grad_input.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -64347,7 +64384,6 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_input.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -64370,6 +64406,7 @@ Compiling tddft_grad_compute_t.F... Compiling tddft_grad_r.F... Compiling tddft_grad_compute_r.F... +Compiling tddft_grad_trans_mo2ao.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -64378,12 +64415,15 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... Compiling tddft_grad_epsilon.F... Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... +Compiling tddft_grad_compute_w.F... +Compiling tddft_grad_g.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -64392,9 +64432,6 @@ 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_solve_precond.F... -Compiling tddft_grad_compute_p.F... -Compiling tddft_grad_compute_w.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -64403,11 +64440,9 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... -Compiling tddft_grad_grad_1e.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -64432,6 +64467,7 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_grad_1e.F... Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... @@ -64479,6 +64515,7 @@ 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_rhos.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -64489,7 +64526,6 @@ 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, '+') @@ -64498,6 +64534,7 @@ | 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)) @@ -64514,6 +64551,7 @@ 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 gridHartreePotential.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -64570,7 +64608,18 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(8)). -Compiling gridNuclearPotential.F... +Compiling gridQpqPotential.F... +dft_zora_rhos_so.F:431:19: + + 431 | integer i_cbq + | ^ +Warning: 'i_cbq' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_rhos_so.F:432:19: + + 432 | integer i_qbq + | ^ +Warning: 'i_qbq' may be used uninitialized [-Wmaybe-uninitialized] +Compiling grid_moments.F... dft_zora_rhos.F:487:15: 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) @@ -64591,19 +64640,6 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here -Compiling gridHartreePotential.F... -dft_zora_rhos_so.F:431:19: - - 431 | integer i_cbq - | ^ -Warning: 'i_cbq' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos_so.F:432:19: - - 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... Compiling zora_getv_EFGZ4_SO.F... @@ -64611,6 +64647,7 @@ Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... Compiling calc_zora_NMRCS_SR.F... +Compiling dft_zora_EPR.F... dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -64627,7 +64664,7 @@ 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 dft_zora_EPR.F... +Compiling dft_zora_EPR-NMR_tools.F... dft_zora_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA @@ -64636,7 +64673,8 @@ 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 dft_zora_EPR-NMR_tools.F... +Compiling zora_getv_EPR.F... +Compiling calc_zora_EPR.F... dft_zora_EPR.F:376:72: 376 | factor=(-0.25d0)*coeffpol*ppt @@ -64647,9 +64685,9 @@ 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... +Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -64666,7 +64704,7 @@ 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 zora_getv_HFine.F... +Compiling zora_getv_sf.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -64683,18 +64721,7 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_Hyperfine.F:814:72: - - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:33: - - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' declared here -Compiling calc_zora_HFine.F... -Compiling zora_getv_sf.F... +Compiling zora_getv_so.F... zora_getv_sf.F:293:72: 293 | g_dens(1)=g_dens0(1) @@ -64715,7 +64742,16 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -Compiling zora_getv_so.F... +dft_zora_Hyperfine.F:814:72: + + 814 | & nexc) + | ^ +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: + + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here Compiling calc_EFG.F... zora_getv_so.F:282:72: @@ -64754,6 +64790,7 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/spec' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/spec' Compiling dft_vspec.F... +Compiling dft_vspec_so.F... dft_vspec.F:108:57: 75 | if (.not. rtdb_get(rtdb,'dft:write_vspec',mt_log,1,write_vspec)) @@ -64762,7 +64799,6 @@ 108 | if (.not. rtdb_get(rtdb,'dft:nexcite_win',mt_int,1,nexcite_win)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dft_vspec_so.F... Compiling dft_xps.F... Compiling dft_polfromsos.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/spec' @@ -64933,6 +64969,7 @@ Compiling rt_tddft_output.F... Compiling rt_tddft_calc.F... Compiling rt_tddft_movecs_gs.F... +Compiling rt_tddft_movecs_import.F... rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -64998,7 +65035,9 @@ 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_import.F... +Compiling rt_tddft_moocc.F... +Compiling rt_tddft_atpoint.F... +Compiling rt_tddft_snapshot.F... rt_tddft_calc.F:363:31: 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) @@ -65007,8 +65046,6 @@ 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_moocc.F... -Compiling rt_tddft_atpoint.F... rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -65039,7 +65076,6 @@ 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_snapshot.F... Compiling rt_tddft_geom_mask.F... rt_tddft_snapshot.F:205:72: @@ -65071,6 +65107,8 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_estimate_rem.F... +Compiling rt_tddft_vec_quad.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -65101,6 +65139,7 @@ 99 | $ call errquit (pname//"failed to create fullre",0, GA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling rt_tddft_excite.F... rt_tddft_geom_mask.F:103:72: 103 | $ call errquit (pname//"failed to create fullim",0, GA_ERR) @@ -65121,10 +65160,9 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling rt_tddft_estimate_rem.F... -Compiling rt_tddft_vec_quad.F... -Compiling rt_tddft_excite.F... Compiling rt_tddft_checkpoint.F... +Compiling rt_tddft_zora_scale.F... +Compiling rt_tddft_project.F... rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -65153,8 +65191,6 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). -Compiling rt_tddft_zora_scale.F... -Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... Compiling rt_tddft_restart.F... rt_tddft_restart.F:240:29: @@ -65195,6 +65231,7 @@ Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... +Compiling rt_tddft_spatialcap.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -65203,17 +65240,8 @@ 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling rt_tddft_spatialcap.F... Compiling rt_tddft_spatial_potential.F... Compiling rt_tddft_complex_evals.F... -rt_tddft_complex_evals.F:246:29: - - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 -...... - 246 | call ga_brdcst(100002, imax, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// @@ -65238,6 +65266,14 @@ 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_complex_evals.F:246:29: + + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 +...... + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/rt_tddft/rtutils' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwdft.a rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o @@ -65248,6 +65284,8 @@ Making all in input make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/rt_tddft/input' Compiling rt_tddft_input_put_defaults.F... +Compiling rt_tddft_input_field.F... +Compiling rt_tddft_input_print.F... rt_tddft_input_put_defaults.F:110:20: 63 | $ mt_log,1,.true.)) @@ -65256,7 +65294,6 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rt_tddft_input_field.F... rt_tddft_input_field.F:218:72: 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) @@ -65267,15 +65304,14 @@ 467 | call rt_tddft_field_rtdb_put (rtdb, nfields, this_field) | 1 Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -Compiling rt_tddft_input_print.F... Compiling rt_tddft_input_excite.F... +Compiling rt_tddft_input_tolerances.F... +Compiling rt_tddft_input_visualization.F... rt_tddft_input_excite.F:223:72: 223 | call rt_tddft_excite_rtdb_put (rtdb, nexcites, excite) | 1 Warning: Type mismatch in argument 'excite' at (1); passed TYPE(rt_excite_t) to TYPE(rt_excite_t) -Compiling rt_tddft_input_tolerances.F... -Compiling rt_tddft_input_visualization.F... rt_tddft_input_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) @@ -65456,12 +65492,12 @@ Making all in propagators make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/rt_tddft/propagators' Compiling exp_diag.F... -Compiling exp_pseries.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) +Compiling exp_pseries.F... exp_pseries.F:81:72: 81 | $ call errquit (pname//"n1 must equal n2") @@ -65570,6 +65606,7 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/libxc' Compiling nwchem_libxc_read.F... Compiling nwchem_libxc_util.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/libxc' nwchem_libxc_util.F:173:10: 149 | $ libxc_nfuncs)) @@ -65586,7 +65623,6 @@ 215 | $ libxc_facts)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/libxc' Compiling nwchem_libxc_compute.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/libxc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwdft/libxc' @@ -65678,7 +65714,6 @@ Making libraries in rimp2 make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/rimp2' Compiling rimp2_v_e2.F... -Compiling mk_1d_shdist.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -65687,6 +65722,7 @@ 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... @@ -65698,6 +65734,7 @@ Compiling put_3cints.F... Compiling get_3cints.F... Compiling rimp2.F... +Compiling dgecop.F... rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -65706,7 +65743,6 @@ 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... @@ -65724,6 +65760,7 @@ Compiling xf3ci_mem12.F... Compiling iamax.f... Compiling rimp2_e_mem.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/rimp2' rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -65732,7 +65769,6 @@ 124 | $ Mem_Avail, MA_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/rimp2' Compiling rimp2_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... @@ -65762,6 +65798,8 @@ Compiling stpr_hmass.f... Compiling stpr_inihes.F... Compiling stpr_face.F... +Compiling stpr_locate.f... +Compiling stpr_matout.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -65778,8 +65816,6 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling stpr_locate.f... -Compiling stpr_matout.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... Compiling stpr_mktri.f... @@ -65801,6 +65837,7 @@ Compiling stpr_wrtsq.F... Compiling stpr_walk.F... Compiling stpr_datestp.f... +Compiling distang.F... stpr_walk.F:176:14: 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) @@ -65809,9 +65846,9 @@ 176 | $ okeepgeom)) okeepgeom = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling distang.F... Compiling stpr_gh_at.F... Compiling stpr_gen_aux.F... +Compiling stpr_filenames.F... stpr_gh_at.F:244:72: 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) @@ -65825,7 +65862,6 @@ 371 | & rank_hess,dbl_mb(k_gradm))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling stpr_filenames.F... Compiling stepper_inp.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/stepper' Compiling stpr_partit.F... @@ -65937,6 +65973,20 @@ 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling lbfgs-b_driver.F... +lbfgs-b_driver.F:126:58: + + 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) + | 2 +...... + 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +lbfgs-b_driver.F:578:72: + + 578 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_12' at (1) opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -65976,20 +66026,6 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling lbfgs-b_driver.F... -lbfgs-b_driver.F:126:58: - - 110 | if (.not. rtdb_get(irtdb,'onlystress',mt_log,1,onlystress)) - | 2 -...... - 126 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -lbfgs-b_driver.F:578:72: - - 578 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_12' at (1) Compiling lbfgs_driver.F... lbfgs_driver.F:86:57: @@ -66186,6 +66222,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling neb_drv.F... +Compiling neb_utils.F... neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -66202,7 +66239,6 @@ 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling neb_utils.F... Compiling bead_list.F... neb_utils.F:863:54: @@ -66241,6 +66277,14 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/optim/string' Compiling string.F... Compiling string_input.F... +string_input.F:70:14: + + 46 | if (.not. rtdb_put(rtdb,'string:tol',mt_dbl,1,tol)) + | 2 +...... + 70 | $ nbeads)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). string.F:479:58: 475 | if (.not. rtdb_get(rtdb, 'string:linopt', mt_log,1,linopt)) @@ -66265,14 +66309,6 @@ 1821 | if(.not.rtdb_put(rtdb,"scf:converged",mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -string_input.F:70:14: - - 46 | if (.not. rtdb_put(rtdb,'string:tol',mt_dbl,1,tol)) - | 2 -...... - 70 | $ nbeads)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/optim/string' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/optim/string' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/liboptim.lock @@ -66288,6 +66324,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/cphf' Compiling cphf.F... Compiling cphf_poliz.F... +Compiling cphf_solve.F... +Compiling cphf_solve2.F... cphf_poliz.F:133:52: 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) @@ -66296,7 +66334,6 @@ 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cphf_solve.F... cphf_solve.F:156:11: 152 | $ lshift)) lshift=0.0d0 @@ -66313,7 +66350,6 @@ 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling cphf_solve2.F... cphf_solve2.F:165:11: 158 | $ lshift)) lshift=0.0 @@ -66331,6 +66367,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling cphf_solve3.F... +Compiling cphf_solve4.F... cphf_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call @@ -66347,7 +66384,6 @@ 342 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling cphf_solve4.F... cphf_solve4.F:153:11: 151 | $ precond_tol)) precond_tol=1d-4 @@ -66448,6 +66484,7 @@ Compiling ccsd_trpdrv_omp.F... Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... +Compiling ccsd.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -66583,7 +66620,6 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd.F... Compiling ccsd_aux.F... Compiling ccsd_get_param.F... ccsd_get_param.F:21:22: @@ -66840,7 +66876,6 @@ Making libraries in mcscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/mcscf' Compiling mcscf.F... -Compiling mcscf_b.F... mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -66857,7 +66892,7 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling mcscf_aux.F... +Compiling mcscf_b.F... mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -66874,8 +66909,8 @@ 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling mcscf_aux.F... Compiling mcscf_ci.F... -Compiling mcscf_etr.F... mcscf_ci.F:158:59: 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) @@ -66884,6 +66919,7 @@ 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mcscf_etr.F... Compiling mcscf_fcore.F... mcscf_aux.F:337:58: @@ -67064,6 +67100,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling pre_check.F... Compiling pre_collaps.F... +Compiling pre_crop.F... pre_collaps.F:45:26: 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) @@ -67080,7 +67117,6 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here -Compiling pre_crop.F... Compiling pre_dih.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... @@ -67092,6 +67128,7 @@ Compiling pre_ffield.F... Compiling pre_fix.F... Compiling pre_frgsiz.F... +Compiling pre_frgrd.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -67102,14 +67139,12 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^ note: 'jcomb' was declared here -Compiling pre_frgrd.F... Compiling pre_gensgm.F... Compiling pre_his.F... Compiling pre_hnames.F... Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.F... -Compiling pre_links.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -67160,6 +67195,7 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling pre_links.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 @@ -67222,6 +67258,7 @@ Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... +Compiling pre_rtdbsq.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -67262,14 +67299,13 @@ 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_rtdbsq.F... Compiling pre_select.F... +Compiling pre_seqsiz.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) -Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... @@ -67321,6 +67357,14 @@ Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... +esp_grid.F:70:31: + + 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 +...... + 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling esp_input.F... esp_input.F:441:53: @@ -67346,14 +67390,6 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_grid.F:70:31: - - 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 -...... - 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... @@ -67398,7 +67434,6 @@ Making libraries in hessian make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/hessian' Compiling hess_blas.F... -Compiling hess_input.F... hess_blas.F:161:31: 79 | $ g_vecs, 1, nbf, 1, nocc, @@ -67415,6 +67450,7 @@ 183 | $ g_dens, 1, nbf, 1, nocc, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hess_input.F... hess_input.F:40:63: 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) @@ -67485,16 +67521,15 @@ Compiling nucdd_cont.F... Compiling nucdd_calc.F... Compiling oned_calc.F... -Compiling xc_cpks_coeff.F... Compiling onedd_cont.F... -Compiling xc_exit_index.F... Compiling get_wdens.F... -Compiling xc_init_index.F... +Compiling xc_cpks_coeff.F... Compiling onedd_calc.F... -Compiling xc_nucder_gen.F... +Compiling xc_exit_index.F... Compiling hess_dipder.F... -Compiling dft_3dacc.F... +Compiling xc_init_index.F... Compiling twodd_cont.F... +Compiling xc_nucder_gen.F... xc_nucder_gen.F:26:43: 26 | , g_dens, nactive, oactive, hess, 0, 2) @@ -67506,9 +67541,10 @@ | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) Compiling twodd_coul_ex.F... +Compiling dft_3dacc.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 shell_fock_build.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/hessian/analytic/dft' shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -67537,13 +67573,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling hess_sxsy.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 sx_dra.F... sx_dra.F:105:51: @@ -67555,10 +67584,16 @@ 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... -Compiling uhf_fock_setup.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -67567,6 +67602,7 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling uhf_fock_setup.F... Compiling uhf_fock_finish.F... Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... @@ -67946,6 +67982,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling get_grid.F... +Compiling create_contour.F... dplot.F:448:72: 448 | Call ycopy(3*nAtom,Dbl_mb(k_xyz),1,Dbl_mb(k_Grid+3*Atom_Off),1) @@ -67956,7 +67993,6 @@ 44 | Integer nGrid,k_Grid,l_Grid,nPoint,nAtom,iAtom,Atom_Off | ^ note: 'atom_off' was declared here -Compiling create_contour.F... Compiling dmat.F... Compiling errmem.F... Compiling get_dens.F... @@ -68170,21 +68206,21 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling mp2_pijab_uhf.F... -mp2_pijab_uhf.F:109:55: +Compiling mp2_wijab_uhf.F... +mp2_wijab_uhf.F:102:55: - 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling mp2_wijab_uhf.F... -mp2_wijab_uhf.F:102:55: +mp2_pijab_uhf.F:109:55: - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling mp2_lai_uhf.F... @@ -68267,6 +68303,7 @@ make[3]: Entering 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' Compiling hnd_efgmap.F... +Compiling hnd_efgmap_z4.F... hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -68283,7 +68320,6 @@ 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 @@ -68295,6 +68331,7 @@ | ^ Warning: 'i_qbq' may be used uninitialized [-Wmaybe-uninitialized] Compiling hnd_elfmap.F... +Compiling hnd_elpmap.F... hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -68310,7 +68347,15 @@ 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hnd_elpmap.F... +hnd_elpmap.F:147:35: + + 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 147 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling hnd_eldmap.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -68351,17 +68396,17 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_elpmap.F:147:35: - - 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 147 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling hnd_eldmap.F... Compiling hnd_elpiso.F... Compiling hnd_spind.F... +hnd_spind.F:214:59: + + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 +...... + 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_elfcon.F... hnd_efgmap_z4.F:50:28: 50 | integer bq_ncent,i_cbq,i_qbq @@ -68372,18 +68417,10 @@ 50 | integer bq_ncent,i_cbq,i_qbq | ^ Warning: 'i_qbq' may be used uninitialized [-Wmaybe-uninitialized] -hnd_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... +Compiling prop_input.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -68402,7 +68439,6 @@ 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.)) @@ -68420,6 +68456,7 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling prop.F... +Compiling prp.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -68428,11 +68465,11 @@ 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling prp.F... Compiling hnd_mulken.F... Compiling wnbofile.F... Compiling wefgfile.F... Compiling whypfile.F... +Compiling wgshiftfile.F... whypfile.F:302:72: 302 | open (lfn, file=fname_hyp, status='unknown') @@ -68443,32 +68480,33 @@ 82 | integer lfn | ^ note: 'lfn' was declared here -Compiling wgshiftfile.F... Compiling wshldfile.F... -wgshiftfile.F:316:72: +Compiling hnd_prp_get_dens.F... +wshldfile.F:296:72: - 316 | open (lfn, file=fname_gshift, status='unknown') + 296 | open (lfn, file=fname_shield, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:17: +wshldfile.F:73:17: - 85 | integer lfn + 73 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_prp_get_dens.F... -wshldfile.F:296:72: +wgshiftfile.F:316:72: - 296 | open (lfn, file=fname_shield, status='unknown') + 316 | open (lfn, file=fname_gshift, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:17: +wgshiftfile.F:85:17: - 73 | integer lfn + 85 | integer lfn | ^ note: 'lfn' was declared here Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... +Compiling giaofock.F... +Compiling hnd_giaox.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -68485,8 +68523,7 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling giaofock.F... -Compiling hnd_giaox.F... +Compiling hnd_hyperfine_zora.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -68497,6 +68534,7 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here +Compiling hnd_gshift_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -68513,7 +68551,7 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_hyperfine_zora.F... +Compiling hnd_giaox_zora.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -68524,7 +68562,7 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling hnd_gshift_zora.F... +Compiling int_giao_1ega.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -68545,6 +68583,7 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here +Compiling giao_aotomo.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -68565,6 +68604,26 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here +int_giao_1ega.F:155:10: + + 155 | if (type.lt.9) then + | ^ +Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] +int_giao_1ega.F:42:18: + + 42 | integer type + | ^ +note: 'type' declared here +int_giao_1ega.F:168:72: + + 168 | max1e = max1e*nblocks + | ^ +Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] +int_giao_1ega.F:45:21: + + 45 | integer nblocks + | ^ +note: 'nblocks' was declared here hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -68589,28 +68648,42 @@ 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: +Compiling hnd_diag.F... +Compiling hnd_spinspin.F... +hnd_giaox_zora.F:352:60: - 155 | if (type.lt.9) then - | ^ -Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:42:18: + 256 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_giaox_zora.F:681:32: - 42 | integer type - | ^ -note: 'type' declared here -int_giao_1ega.F:168:72: + 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then + | 2 +...... + 681 | & mt_log,1,skip_cphf_ev_shield)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_giaox_zora.F:1072:61: - 168 | max1e = max1e*nblocks - | ^ -Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:45:21: + 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) + | 2 + 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) + 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_sdfc.F... +hnd_spinspin.F:299:54: - 45 | integer nblocks - | ^ -note: 'nblocks' was declared here + 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_psoten.F... hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -68641,32 +68714,7 @@ 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))) - | 2 -...... - 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:681:32: - - 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then - | 2 -...... - 681 | & mt_log,1,skip_cphf_ev_shield)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:1072:61: - - 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) - | 2 - 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) - 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling giao_aotomo.F... -Compiling hnd_diag.F... +Compiling hnd_dsoten.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -68715,19 +68763,53 @@ 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_spinspin.F:299:54: +Compiling prop_atom.F... +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +aoresponse_driver.F:215:21: - 291 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 ...... - 299 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 + 215 | & mt_dbl, 1,gamwidth)) + | 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... +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 int_mpole_1ega.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 aoresponse.F... +aoresponse.F:636:58: + + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 +...... + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aoresponse_beta.F... +aoresponse_beta.F:568:58: + + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aor_write_roadata.F... hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -68758,6 +68840,7 @@ 5075 | & val_ov_1e,val_ov_eSji | ^ note: 'val_ov_esji' was declared here +Compiling aoresponse_beta2.F... hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -68768,7 +68851,6 @@ 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) @@ -68779,52 +68861,6 @@ 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... -Compiling int_mpole_1ega.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 aoresponse.F... -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aoresponse_beta.F... -aoresponse_beta.F:568:58: - - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -68844,6 +68880,7 @@ 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... +Compiling aor_r1_beta.F... aor_r1_tensor.F:391:72: 391 | & g_temp) ! in : scratch GA array @@ -68854,7 +68891,6 @@ 128 | double precision ga_trace_diag,coeffre,coeffim | ^ note: 'coeffim' was declared here -Compiling aor_r1_beta.F... Compiling aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... giao_b1_movecs.F:355:26: @@ -68887,7 +68923,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -68896,8 +68931,8 @@ 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -68918,7 +68953,7 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -Compiling localization_driver.F... +Compiling CalcPerturbedTDPmat1_opt.F... get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -68939,6 +68974,7 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here +Compiling localization_driver.F... localization_driver.F:422:53: 271 | $ 1.0d0, g_smat, g_movecs(1), 0.0d0, g_sc) @@ -69218,6 +69254,15 @@ 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... +grad_hnd_cos.F:197:23: + + 188 | $ dbl_mb(k_rad)) + | 2 +...... + 197 | $ int_mb(k_efciat))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cosmo_charges.F:346:72: 346 | do i = 1, ndens @@ -69228,15 +69273,7 @@ 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)) - | 2 -...... - 197 | $ int_mb(k_efciat))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling hnd_cosmo_lib.F... grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -69257,15 +69294,6 @@ 129 | double precision dE, qfac, fact, dx, dy, dz, rr | ^ note: 'fact' was declared here -Compiling hnd_cosmo_lib.F... -hnd_cosmo_lib.F:897:55: - - 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 897 | if(.not.rtdb_put(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling hnd_coschg.F... hnd_coschg.F:619:43: @@ -69308,6 +69336,14 @@ | 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: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_cosmo_lib.F:612:32: 612 | $ iangleb.lt.1.and.fibonacci.lt.1) then @@ -69734,6 +69770,47 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling D1dB-mpi.F... +Compiling D1dBs-mpi.F... +D1dB-mpi.F:86:27: + + 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, + | 2 +...... + 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +D1dB-mpi.F:86:39: + + 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, + | 2 +...... + 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +D1dB-mpi.F:234:25: + + 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, + | 2 +...... + 234 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +D1dB-mpi.F:300:32: + + 174 | call stupid_icopy8to4(1,isum,iisum) + | 2 +...... + 300 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +D1dB-mpi.F:305:48: + + 177 | call stupid_icopy4to8(1,isumall,isum) + | 2 +...... + 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3216:22: 1027 | > Ain(shift), 2*npack1, @@ -69918,47 +69995,6 @@ 7851 | > Aout(shift),int_mb(ma2(1,ms)+taskid_i), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D1dB-mpi.F:86:27: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -D1dB-mpi.F:86:39: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 86 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -D1dB-mpi.F:234:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 234 | call MPI_Allreduce(sum,dbl_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D1dB-mpi.F:300:32: - - 174 | call stupid_icopy8to4(1,isum,iisum) - | 2 -...... - 300 | call stupid_icopy8to4(n,sum,int_mb(sumall1(1))) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D1dB-mpi.F:305:48: - - 177 | call stupid_icopy4to8(1,isumall,isum) - | 2 -...... - 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling D1dBs-mpi.F... D1dBs-mpi.F:142:25: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, @@ -69990,6 +70026,7 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/D3dB' Compiling D3dB-new.F... Compiling D3dBs-new.F... +Compiling generate_map_indexes.F... D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -70162,7 +70199,6 @@ 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] @@ -70180,6 +70216,7 @@ Compiling trans.F... Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... +Compiling D3dB-mpi.F... D3dB_pfft.F:4018:35: 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) @@ -70252,7 +70289,6 @@ 3828 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling D3dB-mpi.F... D3dBs_pfft.F:972:24: 972 | call srfftf(nx,A(1,i),tmpx) @@ -71447,6 +71483,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rho_check_header.F... +Compiling get_psp_type.F... rho_check_header.F:58:25: 57 | call iread(4,version,1) @@ -71462,7 +71499,6 @@ 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling get_psp_type.F... control.F:4968:26: 4968 | > dbl_mb(kvs(1))) @@ -71654,7 +71690,6 @@ Compiling mask_init.F... Compiling pack.F... Compiling cloak.F... -Compiling cram.F... pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -71686,6 +71721,7 @@ 758 | call icopy(nfft3d,0,0,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cram.F... Compiling balance.F... balance.F:483:24: @@ -71813,24 +71849,21 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/ion' Making all in shake make[6]: Entering 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' Compiling center.f... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... Compiling unfold.f... Compiling xyz.F... -Compiling shake_chain.F... Compiling ion.F... -Compiling shake_chain2.F... -Compiling shake_chain3.F... +Compiling shake_chain.F... Compiling katm_list.F... Compiling fcoord.f... -Compiling shake_bonddiff.F... +Compiling shake_chain2.F... Compiling seperate_molpsp.F... -Compiling seperate_pointcharge.F... -Compiling shake_analysis.F... +Compiling shake_chain3.F... seperate_molpsp.F:199:72: 199 | do i=1,nion3 @@ -71901,50 +71934,9 @@ 163 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -ion.F:815:15: - - 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) - | 1 -Warning: Missing actual argument for argument '_formal_23' at (1) -ion.F:4867:27: - - 4714 | call ycopy(N,0.0d0,0,G1,1) - | 2 -...... - 4867 | call ycopy(nat3*nat3,hess,1,hessp,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling seperate_pointcharge.F... +Compiling shake_bonddiff.F... Compiling ion_scaling_atoms.F... -ion.F:117:56: - - 117 | value = btdb_put(rtdb,"nwpw:ke_count",mt_int,1,ke_count) - | 1 -...... - 4520 | > nhess,dbl_mb(ihess(1)))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ion.F:397:57: - - 397 | if (.not.btdb_get(rtdb,"nwpw:ke_count",mt_int,1,ke_count)) - | 1 -...... - 4483 | > nhess,dbl_mb(ihess(1))) .and. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ion.F:758:15: - - 758 | if (.not. beom_tag_to_element(t,symbol,name,q)) - | 1 -Warning: Missing actual argument for argument '_formal_23' at (1) -Compiling molecular.F... -ion.F:3071:26: - - 3071 | call ycopy((3*nion),rion,1,dbl_mb(r1(1)),1) - | 1 -...... - 4714 | call ycopy(N,0.0d0,0,G1,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) seperate_pointcharge.F:210:72: 210 | do i=1,nion3 @@ -72015,22 +72007,66 @@ 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here +ion.F:815:15: + + 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) + | 1 +Warning: Missing actual argument for argument '_formal_23' at (1) +ion.F:4867:27: + + 4714 | call ycopy(N,0.0d0,0,G1,1) + | 2 +...... + 4867 | call ycopy(nat3*nat3,hess,1,hessp,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +ion.F:117:56: + + 117 | value = btdb_put(rtdb,"nwpw:ke_count",mt_int,1,ke_count) + | 1 +...... + 4520 | > nhess,dbl_mb(ihess(1)))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +ion.F:397:57: + + 397 | if (.not.btdb_get(rtdb,"nwpw:ke_count",mt_int,1,ke_count)) + | 1 +...... + 4483 | > nhess,dbl_mb(ihess(1))) .and. + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +ion.F:758:15: + + 758 | if (.not. beom_tag_to_element(t,symbol,name,q)) + | 1 +Warning: Missing actual argument for argument '_formal_23' at (1) +ion.F:3071:26: + + 3071 | call ycopy((3*nion),rion,1,dbl_mb(r1(1)),1) + | 1 +...... + 4714 | call ycopy(N,0.0d0,0,G1,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling 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' make[7]: Entering 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] 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 shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o echo /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/ion/shake' make[6]: 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] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/ion' make[6]: Entering 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 @@ -72158,6 +72194,10 @@ 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] @@ -72166,10 +72206,6 @@ qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ -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 get_word.c... get_word.c: In function 'get_line': get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] @@ -72428,7 +72464,6 @@ xpansion.c:281:12: note: 'ddelta' was declared here 281 | double ddelta; | ^~~~~~ -Compiling psp1d.c... xpansion.c: In function 'get_c0_c12': xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -72436,6 +72471,7 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ +Compiling psp1d.c... Compiling generate_rho_semicore.c... Compiling debug.c... Compiling rhamann.c... @@ -72667,7 +72703,6 @@ paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 356 | node, | ^~~~ -Compiling paw_orbitals.c... paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -72678,6 +72713,7 @@ paw_basis.c:1217:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling paw_orbitals.c... paw_basis.c: In function 'paw_print_basis_test_to_file': paw_basis.c:1299:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -72782,7 +72818,6 @@ 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)) @@ -72791,6 +72826,7 @@ 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_gaunt.F... Compiling nwpw_rdf.F... Compiling nwpw_compcharge.F... Compiling pair_dist.F... @@ -72798,7 +72834,6 @@ Compiling pair_dist2.F... Compiling nwpw_xc.F... Compiling pair_distab.F... -Compiling nwpw_vosko.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -72806,8 +72841,8 @@ 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... nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -72829,6 +72864,7 @@ 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 nwpw_gga.F... Compiling generate_unfolded_xyz.F... Compiling nwpw_SpecialKummer.F... Compiling matrix.f... @@ -72843,7 +72879,6 @@ Compiling CIF_write.F... Compiling densityofstates.F... Compiling MOTION_nframes.F... -Compiling spdf_name.F... nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -72874,6 +72909,7 @@ 1136 | integer Gx,Gy,Gz | ^ note: 'gz' was declared here +Compiling spdf_name.F... Compiling cell.F... Compiling cellgeometry.F... Compiling cpsi_data.F... @@ -72900,8 +72936,6 @@ 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)). -Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... nwpw_compcharge.F:4476:72: 4476 | > dbl_mb(tmp(1))) @@ -72932,15 +72966,7 @@ 4373 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here -Compiling nwpw_talker.c... -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ +Compiling nwpw_double_factorial.F... nwpw_compcharge.F:4728:72: 4728 | > dbl_mb(tmp(1))) @@ -72951,6 +72977,7 @@ 4644 | integer indx,indx1,indx2,Gx,Gy,Gz | ^ note: 'gx' was declared here +Compiling nwpw_kbpp_ray.F... nwpw_compcharge.F:4730:72: 4730 | > dbl_mb(tmp(1)+1)) @@ -72971,7 +72998,46 @@ 4644 | integer indx,indx1,indx2,Gx,Gy,Gz | ^ note: 'gz' was declared here +Compiling nwpw_talker.c... +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ Compiling nwpw_expression.F... +nwpw_compcharge.F:5438:72: + + 5438 | call Pack_tt_idot(0,dbl_mb(Gx),dbl_mb(gvtmp(1)),e1x) + | ^ +Warning: 'gx' may be used uninitialized [-Wmaybe-uninitialized] +nwpw_compcharge.F:5348:44: + + 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz + | ^ +note: 'gx' was declared here +nwpw_compcharge.F:5439:72: + + 5439 | call Pack_tt_idot(0,dbl_mb(Gy),dbl_mb(gvtmp(1)),e1y) + | ^ +Warning: 'gy' may be used uninitialized [-Wmaybe-uninitialized] +nwpw_compcharge.F:5348:47: + + 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz + | ^ +note: 'gy' was declared here +nwpw_compcharge.F:5440:72: + + 5440 | call Pack_tt_idot(0,dbl_mb(Gz),dbl_mb(gvtmp(1)),e1z) + | ^ +Warning: 'gz' may be used uninitialized [-Wmaybe-uninitialized] +nwpw_compcharge.F:5348:50: + + 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz + | ^ +note: 'gz' was declared here nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -73016,43 +73082,14 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling BA_memory.F... -nwpw_compcharge.F:5438:72: - - 5438 | call Pack_tt_idot(0,dbl_mb(Gx),dbl_mb(gvtmp(1)),e1x) - | ^ -Warning: 'gx' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:5348:44: - - 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz - | ^ -note: 'gx' was declared here -nwpw_compcharge.F:5439:72: - - 5439 | call Pack_tt_idot(0,dbl_mb(Gy),dbl_mb(gvtmp(1)),e1y) - | ^ -Warning: 'gy' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:5348:47: - - 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz - | ^ -note: 'gy' was declared here -nwpw_compcharge.F:5440:72: - - 5440 | call Pack_tt_idot(0,dbl_mb(Gz),dbl_mb(gvtmp(1)),e1z) - | ^ -Warning: 'gz' may be used uninitialized [-Wmaybe-uninitialized] -nwpw_compcharge.F:5348:50: - - 5348 | integer indx1up,indx2up,indx1,indx2,Gx,Gy,Gz - | ^ -note: 'gz' was declared here +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling btdb.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling beom.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/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)) @@ -73117,7 +73154,6 @@ 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)) @@ -73192,13 +73228,13 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities' 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' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/utilities' 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_filefind.o nwpw_scratch.o nwpw_list.o nwpw_scf_mixing.o nwpw_spline.o nwpw_interp.o kerker_G.o cpmd_properties.o nwpw_rdf.o pair_dist.o pair_dist2.o pair_distab.o auto_corr.o generate_unfolded_xyz.o matrix.o simp.o is_sORd.o psi_filefind.o v_psi_filefind.o getfilling.o CIF_write.o densityofstates.o MOTION_nframes.o spdf_name.o cell.o cellgeometry.o cpsi_data.o psi_data.o butter.o print_elapsed_time.o log_integrate.o nwpw_parse.o nwpw_matrix_invert.o analysis_expansion_coef.o nwpw_double_factorial.o nwpw_kbpp_ray.o nwpw_talker.o nwpw_expression.o nwpw_emachine.o BA_memory.o btdb.o beom.o task_paulsmatrix.o nwpw_cosmo.o nwpw_born.o nwpw_cdft.o nwpw_fftpack3d.o @@ -74669,6 +74705,7 @@ Compiling nwpwxc_add.F... Compiling nwpwxc_query.F... Compiling nwpwxc_nwchem.F... +Compiling nwpwxc_vdw3d.F... nwpwxc_nwchem.F:256:33: 250 | status=status.and.rtdb_put(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) @@ -74701,7 +74738,6 @@ 366 | status=status.and.rtdb_get(rtdb,rtdb_key,MT_INT,1,nwpwxc_num_f) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling nwpwxc_vdw3d.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/nwpwxc' Compiling nwpwxc_eval.F... Compiling nwpwxc_x_att.F... @@ -74763,22 +74799,13 @@ Compiling nwpwxc_c_op.F... Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... +Compiling nwpwxc_vdw3c.F... nwpwxc_vdw3b.F:1333:6: 1333 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_vdw3c.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 +Compiling nwpwxcP_xc_b97.c... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -74864,7 +74891,6 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxcP_xc_b97.c... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -74872,6 +74898,7 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +Compiling nwpwxc_x_b97.F... nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -74884,35 +74911,26 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ -Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_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 Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... -nwpwxc_vdw3c.F:1082:53: - - 1082 | real*8, allocatable,dimension(:,:,:,:) :: drij !d(E)/d(r_ij) derivative wrt. dist. iat-jat - | ^ -Warning: 'drij.offset' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[2].stride' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[3].stride' may be used uninitialized [-Wmaybe-uninitialized] Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... -nwpwxc_vdw3c.F:2723:72: - - 2723 | edisp=-(e6+e8) - | ^ -Warning: 'e6' may be used uninitialized [-Wmaybe-uninitialized] -nwpwxc_vdw3c.F:2581:24: - - 2581 | real*8 cn(n),i6,e6,e8,e10,edisp - | ^ -note: 'e6' was declared here ./build_dftd3a.sh Compiling nwpwxc_c_scan.F... using existing dftd3.tgz @@ -75006,6 +75024,14 @@ 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_vdw3c.F:1082:53: + + 1082 | real*8, allocatable,dimension(:,:,:,:) :: drij !d(E)/d(r_ij) derivative wrt. dist. iat-jat + | ^ +Warning: 'drij.offset' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[2].stride' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_vdw3c.F:1082:53: Warning: 'drij.dim[3].stride' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3a.F:1849:24: 1849 | real*8 cn(n),i6,e6,e8,e10,edisp @@ -75031,6 +75057,16 @@ 128 | integer i,j,k,z,nn,iat,jat,i1,i2 | ^ note: 'k' was declared here +nwpwxc_vdw3c.F:2723:72: + + 2723 | edisp=-(e6+e8) + | ^ +Warning: 'e6' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_vdw3c.F:2581:24: + + 2581 | real*8 cn(n),i6,e6,e8,e10,edisp + | ^ +note: 'e6' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/nwpwxc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/nwpwlib/nwpwxc' /build/reproducible-path/nwchem-7.2.2/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/lib -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/lib > dependencies @@ -75047,6 +75083,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/libraryps' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/libraryps' Compiling nwpw_library.F... +Compiling nwpw_libfile.F... +Compiling nwpw_set_library.F... nwpw_library.F:155:72: 155 | keyread=line(sqptr_l+1:sqptr_r-1) @@ -75057,8 +75095,6 @@ 116 | integer l_lgth,i,sqptr_l,sqptr_r,k_lgth | ^ note: 'sqptr_r' was declared here -Compiling nwpw_libfile.F... -Compiling nwpw_set_library.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/libraryps' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/libraryps' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libnwpwlib.lock @@ -75099,6 +75135,287 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling psi_dmatrix.F... +Compiling psi_read.F... +Compiling psi_write.F... +psi_dmatrix.F:338:20: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_write.F:105:26: + + 104 | call iwrite(6,version,1) + | 2 + 105 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:108:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 108 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:264:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 264 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:267:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 267 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:425:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 425 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:428:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 428 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 586 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_write.F... +psi_read.F:93:25: + + 92 | call iread(5,version,1) + | 2 + 93 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:96:25: + + 92 | call iread(5,version,1) + | 2 +...... + 96 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:117:56: + + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 117 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:123:56: + + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 123 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:290:22: + + 92 | call iread(5,version,1) + | 2 +...... + 290 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:293:22: + + 92 | call iread(5,version,1) + | 2 +...... + 293 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:301:56: + + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 301 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:307:56: + + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 307 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:472:22: + + 92 | call iread(5,version,1) + | 2 +...... + 472 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:475:22: + + 92 | call iread(5,version,1) + | 2 +...... + 475 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:483:56: + + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 483 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:489:56: + + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 489 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:655:22: + + 92 | call iread(5,version,1) + | 2 +...... + 655 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:658:22: + + 92 | call iread(5,version,1) + | 2 +...... + 658 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:667:56: + + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 667 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:673:56: + + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_read.F... +rho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:82:25: + + 81 | call iread(5,version,1) + | 2 + 82 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:104:56: + + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_psi_read.F... +v_psi_read.F:89:22: + + 88 | call iread(5,version,1) + | 2 + 89 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:92:22: + + 88 | call iread(5,version,1) + | 2 +...... + 92 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:100:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 99 | msglen = 3 + 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:107:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_psi_write.F... +v_psi_write.F:101:26: + + 100 | call iwrite(6,version,1) + | 2 + 101 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_write.F:104:26: + + 100 | call iwrite(6,version,1) + | 2 +...... + 104 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -75358,307 +75675,6 @@ 12018 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi.F:10902:72: - -10902 | return - | ^ -Warning: '__result_psi_2epsi_gradients' is used uninitialized [-Wuninitialized] -psi.F:10847:42: - -10847 | logical function psi_2epsi_gradients(gn) - | ^ -note: '__result_psi_2epsi_gradients' was declared here -Compiling psi_dmatrix.F... -psi_dmatrix.F:338:20: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling psi_read.F... -psi_read.F:93:25: - - 92 | call iread(5,version,1) - | 2 - 93 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:96:25: - - 92 | call iread(5,version,1) - | 2 -...... - 96 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:117:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 117 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:123:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 123 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:290:22: - - 92 | call iread(5,version,1) - | 2 -...... - 290 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:293:22: - - 92 | call iread(5,version,1) - | 2 -...... - 293 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:301:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 301 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:307:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 307 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:472:22: - - 92 | call iread(5,version,1) - | 2 -...... - 472 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:475:22: - - 92 | call iread(5,version,1) - | 2 -...... - 475 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:483:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 483 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:489:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 489 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:655:22: - - 92 | call iread(5,version,1) - | 2 -...... - 655 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:658:22: - - 92 | call iread(5,version,1) - | 2 -...... - 658 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:667:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 667 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:673:56: - - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_write.F... -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 108 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 267 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 425 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 428 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 583 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 586 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi.F:2954:27: - - 2954 | real*8 ehfx,phfx,Eion - | ^ -Warning: 'eion' may be used uninitialized [-Wmaybe-uninitialized] -Compiling rho_write.F... -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi.F:2514:27: - - 2514 | real*8 ehfx,phfx,Eion - | ^ -Warning: 'eion' may be used uninitialized [-Wmaybe-uninitialized] -Compiling rho_read.F... -rho_read.F:82:25: - - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:104:56: - - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_read.F... -v_psi_read.F:89:22: - - 88 | call iread(5,version,1) - | 2 - 89 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:92:22: - - 88 | call iread(5,version,1) - | 2 -...... - 92 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:100:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 99 | msglen = 3 - 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:107:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_write.F... -v_psi_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 2 - 101 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: - - 100 | call iwrite(6,version,1) - | 2 -...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling psi_new.F... psi_new.F:138:42: @@ -75669,6 +75685,16 @@ | 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:10902:72: + +10902 | return + | ^ +Warning: '__result_psi_2epsi_gradients' is used uninitialized [-Wuninitialized] +psi.F:10847:42: + +10847 | logical function psi_2epsi_gradients(gn) + | ^ +note: '__result_psi_2epsi_gradients' was declared here Compiling psi_history.F... Compiling psi_write_filename.F... psi_write_filename.F:92:26: @@ -75769,6 +75795,16 @@ Compiling polarizability.F... Compiling berry_phase_pol.F... Compiling rho_symmetrizer.F... +psi.F:2954:27: + + 2954 | real*8 ehfx,phfx,Eion + | ^ +Warning: 'eion' may be used uninitialized [-Wmaybe-uninitialized] +psi.F:2514:27: + + 2514 | real*8 ehfx,phfx,Eion + | ^ +Warning: 'eion' may be used uninitialized [-Wmaybe-uninitialized] make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/psi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/psi' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libpspw.lock @@ -75790,6 +75826,7 @@ 113 | > 2*nfft3d,dcpl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling psi_Hv4.F... psi_H.F:583:72: 583 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) @@ -75810,7 +75847,7 @@ 726 | integer vpsi(2),Horb_r(2) | ^ note: 'horb_r' declared here -Compiling psi_Hv4.F... +Compiling electron.F... psi_Hv4.F:112:39: 104 | > dbl_mb(Hpsi_r(1))) @@ -75827,7 +75864,6 @@ 611 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling electron.F... electron.F:2375:25: 2143 | call Pack_c_Copy(1,psi_k(1+(n-1)*npack1), @@ -76018,8 +76054,8 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' Making all in vdw-DF make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_exc.F... Compiling v_dirac.F... Compiling v_mexc.F... @@ -76104,26 +76140,8 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfn' declared here -Compiling vdw-DF.F... Compiling v_bwexc_euv.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 nwpw_meta_gga.F... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -76144,8 +76162,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfn' declared here -Compiling vdw_DF_kernel.F... -Compiling nwpw_meta_gga.F... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -76163,24 +76179,38 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pbe96.f... -Compiling vdw_DF_get_qmesh_filename.F... -make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling pbesol.f... -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +Compiling vdw-DF.F... Compiling revpbe.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 blyp.f... +Compiling vdw_DF_kernel.F... Compiling b3lyp.F... +Compiling vdw_DF_get_qmesh_filename.F... Compiling bnl2007_x.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... -Compiling vs98.f... -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 -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 vs98.f... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling tpss03.f... Compiling scan.f... Compiling r2scan.f... @@ -76190,6 +76220,12 @@ 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 +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' 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 @@ -76221,14 +76257,6 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/hfx' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/hfx' Compiling pspw_hfx.F... -pspw_hfx.F:99:37: - - 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) - | 2 -...... - 99 | > mt_dbl,1,rcut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling pspw_shfx.F... pspw_shfx.F:946:72: @@ -76372,6 +76400,14 @@ | 1 Warning: Missing actual argument for argument '_formal_18' at (1) Compiling pspw_hfx_localized.F... +pspw_hfx.F:99:37: + + 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) + | 2 +...... + 99 | > mt_dbl,1,rcut)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). pspw_hfx_localized.F:306:23: 296 | > psi_r,1, @@ -76441,6 +76477,58 @@ Compiling psp.F... Compiling psp_olddebug.F... Compiling psp_cmp_dE_Qlm.F... +psp_olddebug.F:227:72: + + 227 | > dbl_mb(sum(1)+3*(n-1))) + | ^ +Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] +psp_olddebug.F:35:18: + + 35 | integer G(3),npack1,nion,nu + | ^ +note: 'g[0]' was declared here +psp_olddebug.F:229:72: + + 229 | > dbl_mb(sum(1)+1+3*(n-1))) + | ^ +Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] +psp_olddebug.F:35:18: + + 35 | integer G(3),npack1,nion,nu + | ^ +note: 'g[1]' was declared here +psp_olddebug.F:231:72: + + 231 | > dbl_mb(sum(1)+2+3*(n-1))) + | ^ +Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] +psp_olddebug.F:35:18: + + 35 | integer G(3),npack1,nion,nu + | ^ +note: 'g[2]' was declared here +Compiling paw.F... +Compiling psp_stress.F... +psp_stress.F:558:22: + + 557 | call iread(5,version,1) + | 2 + 558 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress.F:567:56: + + 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 566 | msglen = 3 + 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress.F:705:72: + + 705 | > ierr) + | 1 +Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) psp.F:4339:22: 4337 | call iread(5,psp_type,1) @@ -76782,58 +76870,71 @@ 4812 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) -psp_olddebug.F:227:72: - - 227 | > dbl_mb(sum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:18: +Compiling semicore.F... +semicore.F:549:32: - 35 | integer G(3),npack1,nion,nu - | ^ -note: 'g[0]' was declared here -psp_olddebug.F:229:72: + 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 549 | call ycopy(n2ft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +semicore.F:573:32: - 229 | > dbl_mb(sum(1)+1+3*(n-1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:18: + 573 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + | 1 +...... + 773 | call Pack_c_unpack(0,dbl_mb(tmp1(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +semicore.F:575:32: - 35 | integer G(3),npack1,nion,nu - | ^ -note: 'g[1]' was declared here -psp_olddebug.F:231:72: + 575 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + | 1 +...... + 759 | call D3dB_cr_fft3b(1,dbl_mb(tmp1(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +semicore.F:255:31: - 231 | > dbl_mb(sum(1)+2+3*(n-1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:18: + 255 | call D3dB_rr_Sqr1(1,dcpl_mb(tmp(1))) + | 1 +...... + 781 | call D3dB_rr_Sqr1(1,dbl_mb(tmp1(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +semicore.F:348:30: - 35 | integer G(3),npack1,nion,nu - | ^ -note: 'g[2]' was declared here -Compiling paw.F... -Compiling psp_stress.F... -psp_stress.F:558:22: + 348 | call D3dB_r_dsum(1,dcpl_mb(tmp(1)),sum) + | 1 +...... + 762 | call D3dB_r_dsum(1,dbl_mb(tmp1(1)),ss) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +semicore.F:841:24: - 557 | call iread(5,version,1) - | 2 - 558 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress.F:567:56: + 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) + | 2 +...... + 841 | call D3dB_r_SMul1(scal2,dcpl_mb(tmp1(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +semicore.F:841:30: - 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 566 | msglen = 3 - 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress.F:705:72: + 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) + | 2 +...... + 841 | call D3dB_r_SMul1(scal2,dcpl_mb(tmp1(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +semicore.F:854:25: - 705 | > ierr) - | 1 -Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) + 772 | call Pack_c_pack(0,dbl_mb(tmp1(1))) + | 2 +...... + 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -77025,102 +77126,59 @@ 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -Compiling semicore.F... -semicore.F:549:32: - - 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 549 | call ycopy(n2ft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -semicore.F:573:32: - - 573 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) - | 1 -...... - 773 | call Pack_c_unpack(0,dbl_mb(tmp1(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -semicore.F:575:32: - - 575 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) - | 1 -...... - 759 | call D3dB_cr_fft3b(1,dbl_mb(tmp1(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -semicore.F:255:31: - - 255 | call D3dB_rr_Sqr1(1,dcpl_mb(tmp(1))) - | 1 -...... - 781 | call D3dB_rr_Sqr1(1,dbl_mb(tmp1(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -semicore.F:348:30: +Compiling semicore_force.F... +Compiling psp_U.F... +Compiling psp_ld.F... +psp_U.F:825:72: - 348 | call D3dB_r_dsum(1,dcpl_mb(tmp(1)),sum) - | 1 -...... - 762 | call D3dB_r_dsum(1,dbl_mb(tmp1(1)),ss) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -semicore.F:841:24: + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: - 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) - | 2 -...... - 841 | call D3dB_r_SMul1(scal2,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -semicore.F:841:30: + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here +psp_U.F:825:72: - 593 | call D3dB_r_SMul1(1,scal2*scal2,Aus) - | 2 -...... - 841 | call D3dB_r_SMul1(scal2,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -semicore.F:854:25: + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: - 772 | call Pack_c_pack(0,dbl_mb(tmp1(1))) - | 2 -...... - 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psp.F:2033:72: + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here +psp_U.F:394:72: - 2033 | > dbl_mb(xtmp(1)),fion(1,ii)) + 394 | > dbl_mb(asum(1)+3*(n-1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:1921:41: +psp_U.F:200:18: - 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) - | ^ + 200 | integer G(3),npack1,nion,nu + | ^ note: 'g[0]' was declared here -psp.F:2035:72: +psp_U.F:396:72: - 2035 | > dbl_mb(xtmp(1)),fion(2,ii)) + 396 | > dbl_mb(asum(1)+1+3*(n-1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:1921:41: +psp_U.F:200:18: - 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) - | ^ + 200 | integer G(3),npack1,nion,nu + | ^ note: 'g[1]' was declared here -psp.F:2037:72: +psp_U.F:398:72: - 2037 | > dbl_mb(xtmp(1)),fion(3,ii)) + 398 | > dbl_mb(asum(1)+2+3*(n-1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:1921:41: +psp_U.F:200:18: - 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) - | ^ + 200 | integer G(3),npack1,nion,nu + | ^ note: 'g[2]' was declared here -Compiling semicore_force.F... paw.F:1195:72: 1195 | call Pack_tt_idot(0,dbl_mb(G(1)),dbl_mb(xtmp(1)),fion(1,ii)) @@ -77151,93 +77209,71 @@ 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here -Compiling psp_U.F... -psp.F:3537:72: +psp.F:2033:72: - 3537 | > dbl_mb(sum(1))) + 2033 | > dbl_mb(xtmp(1)),fion(1,ii)) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:3223:18: +psp.F:1921:41: - 3223 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm - | ^ + 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) + | ^ note: 'g[0]' was declared here -psp.F:3537:72: +psp.F:2035:72: - 3537 | > dbl_mb(sum(1))) + 2035 | > dbl_mb(xtmp(1)),fion(2,ii)) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:3223:18: +psp.F:1921:41: - 3223 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm - | ^ + 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) + | ^ note: 'g[1]' was declared here -psp.F:3537:72: +psp.F:2037:72: - 3537 | > dbl_mb(sum(1))) + 2037 | > dbl_mb(xtmp(1)),fion(3,ii)) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp.F:3223:18: +psp.F:1921:41: - 3223 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm - | ^ + 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) + | ^ note: 'g[2]' was declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: +paw.F:3420:23: - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here -psp_U.F:394:72: + 3420 | real*8 wij,taunt + | ^ +Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] +psp.F:3537:72: - 394 | > dbl_mb(asum(1)+3*(n-1))) + 3537 | > dbl_mb(sum(1))) | ^ Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: +psp.F:3223:18: - 200 | integer G(3),npack1,nion,nu + 3223 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm | ^ note: 'g[0]' was declared here -psp_U.F:396:72: +psp.F:3537:72: - 396 | > dbl_mb(asum(1)+1+3*(n-1))) + 3537 | > dbl_mb(sum(1))) | ^ Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: +psp.F:3223:18: - 200 | integer G(3),npack1,nion,nu + 3223 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm | ^ note: 'g[1]' was declared here -psp_U.F:398:72: +psp.F:3537:72: - 398 | > dbl_mb(asum(1)+2+3*(n-1))) + 3537 | > dbl_mb(sum(1))) | ^ Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:200:18: +psp.F:3223:18: - 200 | integer G(3),npack1,nion,nu + 3223 | integer G(3),npack0,npack1,nion,nu,mult_l,m,ms,lm | ^ note: 'g[2]' was declared here -Compiling psp_ld.F... -paw.F:3420:23: - - 3420 | real*8 wij,taunt - | ^ -Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/psp' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/lib/psp' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libpspw.lock @@ -77350,6 +77386,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pspw_diis.F... +Compiling pspw_rmmdiis.F... pspw_diis.F:78:26: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) @@ -77366,7 +77403,6 @@ 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pspw_rmmdiis.F... pspw_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) @@ -77490,6 +77526,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/kbpp' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/kbpp' Compiling psp_formatter_input.F... +Compiling psp_formatter.F... +Compiling psp_stress_formatter.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -77498,7 +77536,6 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling psp_formatter.F... psp_formatter.F:78:33: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -77515,7 +77552,6 @@ 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psp_stress_formatter.F... psp_stress_formatter.F:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -77638,6 +77674,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling hghppv1.F... +Compiling HGH_local.F... hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -77686,7 +77723,6 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling HGH_local.F... Compiling HGH_nonlocal.F... Compiling Tesseral.F... Compiling kbppv3.F... @@ -77739,6 +77775,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling kbppv3-stress.F... +Compiling setup_kbpp.f... kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -77762,7 +77799,6 @@ 322 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling setup_kbpp.f... Compiling kbpp_ray.F... Compiling integrate_kbppv3.f... Compiling integrate_kbppv3_new.f... @@ -78480,6 +78516,7 @@ 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here +Compiling silvestrelli_minimize.F... silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -78490,7 +78527,6 @@ 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... Compiling silvestrelli_overlap_old.F... silvestrelli_overlap_old.F:53:72: @@ -78732,6 +78768,12 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling cpmd_input.F... +Compiling cpsdv5.F... +cpsdv5.F:790:2: + + 790 | #warning backspace + | 1~~~~~~ +Warning: #warning backspace [-Wcpp] cpmd_input.F:172:54: 155 | > geometry_optimize) @@ -78740,12 +78782,6 @@ 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling cpsdv5.F... -cpsdv5.F:790:2: - - 790 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] Compiling cpmdv5.F... cpmdv5.F:354:50: @@ -78763,6 +78799,7 @@ 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling mmsdv1.F... cpsdv5.F:995:19: 230 | call ycopy(60,0.0d0,0,E,1) @@ -78779,8 +78816,8 @@ 996 | > dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling mmsdv1.F... Compiling inner_loop_md.F... +Compiling mm_loop.F... inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78797,7 +78834,6 @@ 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling mm_loop.F... Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... @@ -78823,6 +78859,7 @@ Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... +Compiling runsocket.F... pspw_et.F:1594:41: 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) @@ -78831,7 +78868,7 @@ 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling runsocket.F... +Compiling inner_loop.F... runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -78848,7 +78885,6 @@ 148 | call nwpw_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling inner_loop.F... inner_loop.F:477:27: 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -78907,6 +78943,7 @@ Compiling pspw_bq_gradient.F... Compiling pspw_stress.F... Compiling cgsdv5.F... +Compiling cgmontecarlov1.F... cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -78939,7 +78976,7 @@ 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgmontecarlov1.F... +Compiling cgoptimize1.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -78980,7 +79017,8 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgoptimize1.F... +Compiling cgmdv5.F... +Compiling mmmdv1.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -79013,7 +79051,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgmdv5.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -79046,7 +79083,18 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... +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 cgsd_energy.F... mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -79071,17 +79119,8 @@ 732 | > 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 cgsd_noit_energy.F... +Compiling cgsd_excited.F... +Compiling cgsd_oep_eigenvalues.F... cgoptimize1.F:429:13: 429 | if (opt_algorithm.eq.0) then @@ -79092,7 +79131,18 @@ 75 | integer opt_algorithm | ^ note: 'opt_algorithm' was declared here -Compiling cgsd_energy.F... +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 cgminimize.F... +Compiling cgminimize2.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -79117,20 +79167,6 @@ 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) -Compiling cgsd_excited.F... -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_oep_eigenvalues.F... -Compiling cgminimize.F... -Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... @@ -79138,6 +79174,8 @@ Compiling bfgsminimizeABC.F... Compiling bybminimize0.F... Compiling bybminimize.F... +Compiling bybminimize2.F... +Compiling sdminimize.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -79148,8 +79186,6 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -Compiling bybminimize2.F... -Compiling sdminimize.F... Compiling nominimize.F... Compiling md_energy.F... Compiling kp_structure.F... @@ -79468,10 +79504,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/qmmm' Making all in pspw_LJ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... -Compiling pspw_qmmm.F... -Compiling pspw_2qmmm.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/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) @@ -79544,7 +79578,8 @@ 2115 | if (.not.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling pspw_springs.F... +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 @@ -79553,6 +79588,7 @@ 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... pspw_qmmm.F:106:46: 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. @@ -79634,6 +79670,7 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/charge' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/pspw/charge' Compiling pspw_charge.F... +Compiling pspw_efield.F... pspw_charge.F:110:51: 103 | > 'nwpw:charge_type',mt_int,1,charge_type)) then @@ -79665,7 +79702,6 @@ 692 | call Pack_tc_Mul2(0,dbl_mb(vc2_charge(1)),dcpl_mb(tmp(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling pspw_efield.F... pspw_efield.F:31:59: 27 | if (.not.btdb_get(rtdb,'nwpw:efield',mt_log,1,efield_on)) @@ -80720,6 +80756,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling paw_psi2.F... Compiling paw_psi_new.F... +Compiling paw_psi_H.F... +Compiling paw_electron.F... paw_psi2.F:2471:31: 722 | > rho, 1, @@ -80776,7 +80814,7 @@ 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_geodesic.F... paw_psi2.F:189:72: 189 | > dcpl_mb(t(1))) @@ -80787,24 +80825,6 @@ 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_geodesic.F:315:20: - - 315 | > dbl_mb( Vt(1)+shift2),n, - | 1 -...... - 671 | > A,2*npack, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_geodesic.F:318:20: - - 318 | > dbl_mb(tmp2(1)+shift2),n) - | 1 -...... - 674 | > U,2*npack) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_electron.F:1266:30: 431 | > dcpl_mb(tmp2(1))) @@ -80917,6 +80937,22 @@ 1511 | call ycopy(4*nfft3d,dbl_mb(vall(1)),1,vall_out,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +paw_geodesic.F:315:20: + + 315 | > dbl_mb( Vt(1)+shift2),n, + | 1 +...... + 671 | > A,2*npack, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_geodesic.F:318:20: + + 318 | > dbl_mb(tmp2(1)+shift2),n) + | 1 +...... + 674 | > U,2*npack) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/paw/paw_psi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/paw/paw_psi' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libpaw.lock @@ -80929,6 +80965,7 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/paw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/paw/cpsd' Compiling paw_sd.F... +Compiling paw_cpmd.F... paw_sd.F:903:40: 331 | call ycopy(20,0.0d0,0,E,1) @@ -80937,7 +80974,7 @@ 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling paw_cpmd.F... +Compiling paw_inner_loop.F... paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -80954,7 +80991,7 @@ 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling paw_inner_loop.F... +Compiling paw_inner_loop_md.F... paw_inner_loop.F:327:32: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) @@ -81027,7 +81064,7 @@ 675 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling paw_inner_loop_md.F... +Compiling psi_marat_write.F... paw_inner_loop_md.F:331:32: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) @@ -81092,13 +81129,12 @@ 722 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling psi_marat_write.F... +Compiling paw_output.F... paw_cpmd.F:200:46: 200 | integer icount,it_in,it_out,icount_shift | ^ Warning: 'icount_shift' may be used uninitialized [-Wmaybe-uninitialized] -Compiling paw_output.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/paw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/paw/cpsd' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libpaw.lock @@ -81262,7 +81298,6 @@ Making all in band make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band' Compiling band_input.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band' band_input.F:282:54: 279 | > mulliken) @@ -81271,6 +81306,7 @@ 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band' Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/minimizer' Compiling task_band.F... @@ -81496,6 +81532,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/cpsd' Compiling band_sd.F... +Compiling band_cpmd.F... +Compiling band_inner_loop.F... band_sd.F:922:72: 922 | write(luout,1457) E(20),E(20)/n2(ispin) @@ -81516,8 +81554,6 @@ 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall | ^ note: 'n2' declared here -Compiling band_cpmd.F... -Compiling band_inner_loop.F... band_inner_loop.F:389:72: 389 | > dte) @@ -81626,21 +81662,6 @@ 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) @@ -81661,6 +81682,21 @@ 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-openmpi/src/nwpw/band/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/cpsd' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libband.lock @@ -81675,6 +81711,7 @@ Compiling band_stress_numerical.F... Compiling band_stress_fd.F... Compiling band_cell_optimize.F... +Compiling band_update_unitcell.F... band_cell_optimize.F:42:32: 34 | > mt_int,1,optimize_strategy) @@ -81691,7 +81728,6 @@ 46 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling band_update_unitcell.F... band_update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) @@ -81943,16 +81979,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling kbpp_e_band.F... -rkbpp_band.F:854:72: - - 854 | return - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -82001,6 +82027,17 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rkbpp_band.F:854:72: + + 854 | return + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here +Compiling integrate_kbpp_e_band_nonlocal.F... rkbpp_band.F:761:72: 761 | f(k)=a*vv*rho(k) @@ -82011,7 +82048,6 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here -Compiling integrate_kbpp_e_band_nonlocal.F... Compiling integrate_kbpp_e_band_nonlocal_new.F... Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... @@ -82411,6 +82447,7 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/lib/cpsp' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/lib/cpsp' Compiling cpsp.F... +Compiling cpsp_relativistic.F... cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -82563,7 +82600,6 @@ 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) @@ -82597,6 +82633,22 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling cpsp_projector.F... +Compiling cpsp_stress.F... +cpsp_stress.F:587:22: + + 586 | call iread(5,version,1) + | 2 + 587 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsp_stress.F:615:49: + + 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) + | 2 +...... + 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp_relativistic.F:570:72: 570 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -82627,6 +82679,46 @@ 383 | integer nfft3d,G(3),npack1,npack | ^ note: 'g[2]' 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) + | 2 +...... + 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +cpsp_relativistic.F:837:72: + + 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) + | ^ +Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] +cpsp_relativistic.F:650:25: + + 650 | integer nfft3d,G(3),npack1,npack + | ^ +note: 'g[0]' was declared here +cpsp_relativistic.F:838:72: + + 838 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) + | ^ +Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] +cpsp_relativistic.F:650:25: + + 650 | integer nfft3d,G(3),npack1,npack + | ^ +note: 'g[1]' was declared here +cpsp_relativistic.F:839:72: + + 839 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) + | ^ +Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] +cpsp_relativistic.F:650:25: + + 650 | integer nfft3d,G(3),npack1,npack + | ^ +note: 'g[2]' was declared here +Compiling c_semicore_force.F... cpsp.F:734:72: 734 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -82672,52 +82764,11 @@ 643 | integer occ_tag,occ_shift,occ1_shift | ^ note: 'occ1_shift' was declared here -cpsp_relativistic.F:837:72: - - 837 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:650:25: - - 650 | integer nfft3d,G(3),npack1,npack - | ^ -note: 'g[0]' was declared here -cpsp_relativistic.F:838:72: - - 838 | call C3dB_t_Copy(1,dbl_mb(G(2)),dbl_mb(Gy(1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:650:25: - - 650 | integer nfft3d,G(3),npack1,npack - | ^ -note: 'g[1]' was declared here -cpsp_relativistic.F:839:72: - - 839 | call C3dB_t_Copy(1,dbl_mb(G(3)),dbl_mb(Gz(1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -cpsp_relativistic.F:650:25: - - 650 | integer nfft3d,G(3),npack1,npack - | ^ -note: 'g[2]' was declared here -Compiling cpsp_stress.F... -cpsp_stress.F:587:22: - - 586 | call iread(5,version,1) - | 2 - 587 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp_stress.F:615:49: +cpsp_stress.F:249:56: - 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift + | ^ +Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:1104:72: 1104 | call C3dB_t_Copy(1,dbl_mb(G(1)),dbl_mb(Gx(1))) @@ -82763,26 +82814,11 @@ 1013 | 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) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -cpsp_stress.F:249:56: - - 249 | integer nproj,l_prj,psi1_shift,occ1_tag,occ1_shift,occ_shift - | ^ -Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] cpsp.F:1609:33: 1609 | integer occ1_tag,occ1_shift,occ_shift | ^ Warning: 'occ1_shift' may be used uninitialized [-Wmaybe-uninitialized] -Compiling c_semicore_force.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/lib/cpsp' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/lib/cpsp' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libband.lock @@ -83838,6 +83874,7 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/band/analysis/APC' Compiling band_analysis.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/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 @@ -83862,7 +83899,6 @@ 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-openmpi/src/nwpw/band/analysis/APC' Compiling orb_pop_borb.F... band_analysis.F:341:63: @@ -83943,16 +83979,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ofpw_cgsd_energy.F... Compiling ofpw_cgminimize.F... -ofpw_cgsd_energy.F:156:34: - - 156 | if ((deltae.lt.tole).and. - | ^ -Warning: 'deltac' may be used uninitialized [-Wmaybe-uninitialized] -ofpw_cgsd_energy.F:29:37: - - 29 | real*8 tole,tolc,deltae,deltac,deltae_old - | ^ -note: 'deltac' declared here ofpw_minimizer.F:508:72: 508 | > 3*nion,dbl_mb(fion(1))) @@ -83963,6 +83989,16 @@ 63 | integer i,k,ia,nion,minimizer,mapping,mapping1d | ^ note: 'nion' was declared here +ofpw_cgsd_energy.F:156:34: + + 156 | if ((deltae.lt.tole).and. + | ^ +Warning: 'deltac' may be used uninitialized [-Wmaybe-uninitialized] +ofpw_cgsd_energy.F:29:37: + + 29 | real*8 tole,tolc,deltae,deltac,deltae_old + | ^ +note: 'deltac' declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/ofpw/minimizer' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/nwpw/ofpw/minimizer' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libofpw.lock @@ -84860,7 +84896,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf3.F... Compiling dradf4.F... -Compiling sradf4.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -84908,8 +84943,8 @@ 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf4.F... Compiling dradf5.F... -Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -84973,6 +85008,7 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf5.F... Compiling dradfg.F... Compiling sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/fft/pfft1.0/fftpack' @@ -85042,7 +85078,6 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/python' Compiling python_input.F... Compiling task_python.c... -Compiling nwchem_wrap.c... task_python.c: In function 'task_python_': task_python.c:43:4: warning: 'Py_SetProgramName' is deprecated [-Wdeprecated-declarations] 43 | Py_SetProgramName(nwprogram); @@ -85052,10 +85087,11 @@ /usr/include/python3.11/pylifecycle.h:37:38: note: declared here 37 | Py_DEPRECATED(3.11) PyAPI_FUNC(void) Py_SetProgramName(const wchar_t *); | ^~~~~~~~~~~~~~~~~ -Compiling nw_inp_from_string.c... +Compiling nwchem_wrap.c... nwchem_wrap.c:1800:18: warning: 'error_out' defined but not used [-Wunused-function] 1800 | static PyObject* error_out(PyObject *m) { | ^~~~~~~~~ +Compiling nw_inp_from_string.c... nw_inp_from_string.c: In function 'nw_inp_from_string': nw_inp_from_string.c:33:10: warning: unused variable 'fstring' [-Wunused-variable] 33 | char fstring[255]; @@ -85077,6 +85113,7 @@ Compiling ana_chgdst.F... Compiling ana_data.F... Compiling ana_define.F... +Compiling ana_diel.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -85092,7 +85129,6 @@ 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ana_diel.F... Compiling ana_esppt.F... Compiling ana_finish.F... Compiling ana_groups.F... @@ -85175,6 +85211,7 @@ Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... +Compiling ana_rdref.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -85182,17 +85219,9 @@ 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ana_rdref.F... Compiling ana_rdtop.F... -ana_rdtop.F:165:29: - - 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 164 | if(ltop) then - 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling ana_report.F... +Compiling ana_rmsdev.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -85203,7 +85232,14 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here -Compiling ana_rmsdev.F... +ana_rdtop.F:165:29: + + 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 164 | if(ltop) then + 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling ana_rtdbin.F... Compiling ana_select.F... Compiling ana_sizref.F... @@ -85254,6 +85290,31 @@ Compiling nwmd.F... Compiling md_start.F... Compiling md_input.F... +md_input.F:1849:52: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +md_input.F:1881:50: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +md_input.F:1889:54: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling md_main.F... md_start.F:1986:7: 1717 | call md_abort('Unable to read restart file in md_rest ',me) @@ -85301,31 +85362,6 @@ 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -md_input.F:1849:52: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -md_input.F:1881:50: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -md_input.F:1889:54: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling md_main.F... Compiling md_finish.F... Compiling prp_init.F... Compiling prp_main.F... @@ -85461,6 +85497,7 @@ Compiling cf_induce.F... Compiling cf_init.F... Compiling cf_list.F... +Compiling cf_main.F... cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -85485,8 +85522,20 @@ 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... +Compiling cf_rdgeom.F... +Compiling cf_shake.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_grid.F... +Compiling cf_rdtop.F... cf_init.F:2133:72: 2133 | rlam(1)=one-rlam(1) @@ -85507,17 +85556,26 @@ 2109 | real*8 tlam(3),rlam(3),slam(3) | ^ note: 'rlam' declared here -Compiling cf_pbc.F... -Compiling cf_rdgeom.F... -cf_rdgeom.F:162:28: +cf_rdtop.F:356:28: - 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) | 2 ...... - 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) + 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)). -Compiling cf_shake.F... +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) +Compiling cf_uhop.F... +Compiling pme_init.F... +Compiling pme_fft.F... +Compiling pme_grid.F... cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -85654,28 +85712,6 @@ 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_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) -Compiling cf_uhop.F... -Compiling pme_init.F... -Compiling pme_fft.F... -Compiling pme_grid.F... pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) @@ -85916,6 +85952,9 @@ Compiling atsym.F... Compiling drdy.F... Compiling drdy_input.F... +Compiling Input_for_drdy.F... +Compiling drdy_synch.F... +Compiling read_drdy_rtdb.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -85924,9 +85963,6 @@ 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling Input_for_drdy.F... -Compiling drdy_synch.F... -Compiling read_drdy_rtdb.F... Compiling rgener.F... Compiling ratoms.F... Compiling rstat.F... @@ -85948,6 +85984,7 @@ Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... +Compiling react2.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -85956,7 +85993,6 @@ 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling react2.F... Compiling saddle.F... Compiling setpth.F... Compiling diagf.F... @@ -86103,6 +86139,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmmm_link.F... Compiling qmmm_data.F... +Compiling qmmm_lbfgsb.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -86124,7 +86161,8 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmmm_lbfgsb.F... +Compiling qmmm_utils.F... +Compiling task_qmmm_energy.F... qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -86138,8 +86176,8 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -Compiling qmmm_utils.F... -Compiling task_qmmm_energy.F... +Compiling qmmm_main.F... +Compiling qmmm_check_forces.F... qmmm_utils.F:105:72: 105 | do i=1,im @@ -86150,7 +86188,6 @@ 101 | integer im | ^ note: 'im' was declared here -Compiling qmmm_main.F... qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -86159,6 +86196,8 @@ 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling qmmm_bq.F... +Compiling qmmm_esp.F... task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -86175,7 +86214,6 @@ 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling qmmm_check_forces.F... qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -86184,7 +86222,6 @@ 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... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -86193,8 +86230,9 @@ 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... Compiling qmmm_cons.F... +Compiling qmmm_geom.F... +Compiling qmmm_bq_data.F... qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -86211,6 +86249,7 @@ 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_qmmm_optimize.F... qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) @@ -86219,50 +86258,48 @@ 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_geom.F... -mm_interface.F:2716:35: +Compiling task_qmmm_dynamics.F... +Compiling qmmm_output.F... +task_qmmm_dynamics.F:110:28: - 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') - | 1 + 102 | > mt_int,1,nregion)) + | 2 ...... - 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: + 110 | $ 1, oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +task_qmmm_dynamics.F:44:57: - 2717 | call ga_dgop(msg_qmmm_nqm,ntot,1,'+') - | 1 + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 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: + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_optimize.F:173:32: - 3306 | call ga_dgop(msg_qmmm_force,grms,1,'+') - | 1 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 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: + 173 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +task_qmmm_optimize.F:687:28: - 441 | call ga_brdcst(msg_qmmm_misc,mm_read_frame, - | 2 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 3967 | > ns, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmmm_bq_data.F... -mm_interface.F:2873:72: - - 2873 | j1=(j-1)*mwa+m - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -mm_interface.F:2852:17: + 687 | + 2,rb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: - 2852 | integer i,j,k,m,j1,ioff - | ^ -note: 'j' was declared here + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +...... + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_geom.F:703:28: 703 | > 0, @@ -86297,7 +86334,6 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) -Compiling task_qmmm_optimize.F... qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -86461,56 +86497,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -task_qmmm_optimize.F:173:32: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 173 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_optimize.F:687:28: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 687 | + 2,rb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:608:58: - - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling task_qmmm_dynamics.F... -task_qmmm_dynamics.F:110:28: - - 102 | > mt_int,1,nregion)) - | 2 -...... - 110 | $ 1, oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -task_qmmm_dynamics.F:44:57: - - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 265 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -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)). Compiling mm_utils.F... Compiling qmmm_input.F... qmmm_input.F:550:44: @@ -86535,6 +86521,16 @@ | 1 Warning: More actual than formal arguments in procedure call at (1) Compiling qmmm_pes.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)). +Compiling qmmm_property.F... +Compiling task_qmmm_fep.F... qmmm_pes.F:112:28: 104 | + 1,ncycles)) @@ -86543,8 +86539,6 @@ 112 | + 2,rb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmmm_property.F... -Compiling task_qmmm_fep.F... Compiling task_qmmm_abc.F... task_qmmm_fep.F:1000:58: @@ -86622,6 +86616,48 @@ 295 | call ga_brdcst(msg_qmmm_misc,ostatus, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +mm_interface.F:2716:35: + + 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') + | 1 +...... + 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mm_interface.F:2717:32: + + 2717 | call ga_dgop(msg_qmmm_nqm,ntot,1,'+') + | 1 +...... + 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +mm_interface.F:3306:34: + + 3306 | call ga_dgop(msg_qmmm_force,grms,1,'+') + | 1 +...... + 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mm_interface.F:3967:11: + + 441 | call ga_brdcst(msg_qmmm_misc,mm_read_frame, + | 2 +...... + 3967 | > ns, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +mm_interface.F:2873:72: + + 2873 | j1=(j-1)*mwa+m + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +mm_interface.F:2852:17: + + 2852 | integer i,j,k,m,j1,ioff + | ^ +note: 'j' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/qmmm' Got lock on /build/reproducible-path/nwchem-7.2.2/build-openmpi/lib/LINUX64/libqmmm.lock ar rU /build/reproducible-path/nwchem-7.2.2/build-openmpi/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 @@ -86634,15 +86670,9 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/qmd' Compiling qmd_init.F... -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling qmd_driver.F... +Compiling qmd_main.F... +Compiling qmd_input.F... qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -86651,7 +86681,6 @@ 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling qmd_main.F... qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -86660,7 +86689,14 @@ 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_input.F... +qmd_init.F:86:55: + + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -86682,6 +86718,7 @@ Compiling qmd_nucl_dt2.F... Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... +Compiling qmd_geom_store.F... qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -86690,7 +86727,6 @@ 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... @@ -86711,6 +86747,7 @@ Compiling qmd_move_civecs.F... Compiling qmd_elec_prop.F... Compiling qmd_tdks_enmo.F... +Compiling qmd_tddft_enmo.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -86727,16 +86764,17 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... -qmd_tddft_enmo.F:70:50: +Compiling qmd_namd_input.F... +Compiling qmd_set_den.F... +qmd_namd_input.F:46:52: - 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) - | 1 + 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 ...... - 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -86745,16 +86783,14 @@ 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling qmd_namd_input.F... -qmd_namd_input.F:46:52: +qmd_tddft_enmo.F:70:50: - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 + 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) + | 1 ...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmd_set_den.F... + 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmd_coords_vels.F... Compiling qmd_civecs_read.F... Compiling qmd_property.F... @@ -86782,6 +86818,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling et_fmo_util.F... Compiling et_input.F... +Compiling et_det.F... +Compiling et_2e.F... +Compiling et_movecs_read.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -86790,9 +86829,6 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling et_det.F... -Compiling et_2e.F... -Compiling et_movecs_read.F... et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -86816,6 +86852,8 @@ Making libraries in tce make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce' Compiling tce_input.F... +Compiling tce_init.F... +Compiling tce_energy.F... tce_input.F:149:54: 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -86824,8 +86862,6 @@ 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tce_init.F... -Compiling tce_energy.F... Compiling tce_energy_fragment.F... tce_init.F:142:51: @@ -87032,6 +87068,7 @@ 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_ao1e.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -87040,9 +87077,15 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_ao1e.F... Compiling tce_mo1e.F... 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-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' tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -87053,14 +87096,8 @@ 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_filename.F... -Compiling createfile.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 deletefile.F... Compiling reconcilefile.F... +Compiling dratoga.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -87071,17 +87108,11 @@ 22 | integer i,j | ^ note: 'j' was declared here -Compiling dratoga.F... Compiling gatodra.F... Compiling gatoeaf.F... Compiling get_block.F... -get_block.F:21:17: - - 21 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling put_block.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' +Compiling put_block.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -87092,68 +87123,74 @@ 21 | integer i,j | ^ note: 'j' was declared here +get_block.F:21:17: + + 21 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling add_block.F... Compiling tce_tidy.F... +Compiling sf_test.F... add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sf_test.F... Compiling hbar.F... -Compiling tce_mo2e.F... -Compiling tce_mo1e_offset.F... Compiling tce_diis.F... -Compiling tce_mo2e_offset.F... -Compiling tce_e_offset.F... +Compiling tce_mo2e.F... Compiling tce_diis_init.F... +Compiling tce_mo1e_offset.F... Compiling tce_diis_switch.F... -Compiling tce_guess_t1.F... +Compiling tce_mo2e_offset.F... Compiling tce_diis_tidy.F... -Compiling tce_guess_t2.F... -Compiling tce_zero.F... Compiling tce_jacobi_t1.F... +Compiling tce_e_offset.F... Compiling tce_jacobi_t2.F... -Compiling tce_print_x1.F... +Compiling tce_guess_t1.F... Compiling tce_jacobi_t3.F... -Compiling tce_print_x2.F... +Compiling tce_guess_t2.F... Compiling tce_jacobi_t4.F... -Compiling tce_residual_t1.F... +Compiling tce_zero.F... +Compiling tce_print_x1.F... Compiling tce_jacobi_l1.F... -Compiling tce_residual_t2.F... Compiling tce_jacobi_l2.F... +Compiling tce_print_x2.F... Compiling tce_jacobi_l3.F... -Compiling tce_residual_t3.F... -Compiling tce_residual_t4.F... +Compiling tce_residual_t1.F... Compiling tce_jacobi_l4.F... +Compiling tce_residual_t2.F... +Compiling tce_residual_t3.F... Compiling tce_jacobi_x1.F... -Compiling ma_pack.F... -Compiling sf_print.F... Compiling tce_jacobi_x2.F... -Compiling ma_print_compact.F... +Compiling tce_residual_t4.F... +Compiling ma_pack.F... Compiling tce_jacobi_x3.F... -Compiling ma_scale.F... Compiling tce_jacobi_x4.F... +Compiling sf_print.F... Compiling tce_jacobi_y1.F... -Compiling copyfile.F... +Compiling ma_print_compact.F... +Compiling ma_scale.F... Compiling tce_jacobi_y2.F... +Compiling copyfile.F... Compiling tce_jacobi_y3.F... -Compiling ddotfile.F... -Compiling daxfile.F... Compiling tce_jacobi_y4.F... +Compiling ddotfile.F... Compiling tce_jacobi_t3a.F... +Compiling daxfile.F... Compiling daxpyfile.F... -Compiling dscalfile.F... Compiling tce_jacobi_x3a.F... -Compiling tce_aod1.F... Compiling t2_2_y2.F... +Compiling dscalfile.F... +Compiling tce_aod1.F... Compiling tce_nud1.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' Compiling tce_mod1.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' Compiling tce_mod1_offset.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis' Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... +Compiling tce_mod1_offset_new.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -87162,54 +87199,53 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.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 -Compiling tce_eom_tidy.F... 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/diis' 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_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... +Compiling tce_diis2.F... Compiling tce_x3_offset.F... +Compiling tce_jacobi_tr1.F... +Compiling tce_jacobi_tr2.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... +Compiling tce_jacobi_tr3.F... Compiling tce_y2_offset.F... -Compiling tce_diis2.F... +Compiling tce_jacobi_tr4.F... Compiling tce_y3_offset.F... -Compiling tce_jacobi_tr1.F... +Compiling tce_jacobi_lr1.F... Compiling tce_y4_offset.F... -Compiling tce_jacobi_tr2.F... +Compiling tce_jacobi_lr2.F... Compiling tce_mbpt2.F... -Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_lr4.F... Compiling tce_restricted.F... -Compiling tce_jacobi_tr4.F... Compiling tce_hash.F... Compiling get_hash_block.F... -Compiling tce_jacobi_lr1.F... -Compiling tce_jacobi_lr2.F... Compiling put_hash_block.F... Compiling add_hash_block.F... -Compiling tce_jacobi_lr3.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' Compiling tce_residual_t3a.F... -Compiling tce_jacobi_lr4.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' Compiling tce_cholesky.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/diis2' Compiling tce_ao2e_cholesky.F... tce_cholesky.F:58:53: @@ -87222,9 +87258,9 @@ Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... -Compiling get_block_ind.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 get_block_ind.F... Compiling get_block_ind_sf.F... 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 @@ -87232,7 +87268,6 @@ 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_hash_ind.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87293,7 +87328,60 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... +Compiling tce_mo2e_offset_size.F... +Compiling tce_mo2e_trans.F... +tce_mo2e_offset_intorb.F:141:72: + + 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a + | ^ +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:25: + + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g1a' was declared here +tce_mo2e_offset_intorb.F:142:72: + + 142 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop + | ^ +Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:29: + + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g2a' was declared here +tce_mo2e_offset_intorb.F:139:72: + + 139 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop + | ^ +Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:17: + + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g3a' was declared here +tce_mo2e_offset_intorb.F:140:72: + + 140 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a + | ^ +Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:20:21: + + 20 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g4a' was declared here +tce_mo2e_offset_intorb.F:138:72: + + 138 | int_mb(k_a_offset+(length1+1)+ipos)=size_last + | ^ +Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:21:23: + + 21 | INTEGER size_last + | ^ +note: 'size_last' was declared here get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87354,58 +87442,9 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_mo2e_offset_size.F... -tce_mo2e_offset_intorb.F:141:72: - - 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a - | ^ -Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:25: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g1a' was declared here -tce_mo2e_offset_intorb.F:142:72: - - 142 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop - | ^ -Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:29: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g2a' was declared here -tce_mo2e_offset_intorb.F:139:72: - - 139 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop - | ^ -Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:17: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g3a' was declared here -tce_mo2e_offset_intorb.F:140:72: - - 140 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a - | ^ -Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:20:21: - - 20 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g4a' was declared here -tce_mo2e_offset_intorb.F:138:72: - - 138 | int_mb(k_a_offset+(length1+1)+ipos)=size_last - | ^ -Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:21:23: - - 21 | INTEGER size_last - | ^ -note: 'size_last' was declared here -Compiling tce_mo2e_trans.F... +Compiling atpart_nalength.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/gradients' +Compiling tce_mo2e_zones_4a_disk_ga.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87456,11 +87495,7 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling atpart_nalength.F... -make[5]: 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... tce_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -87471,7 +87506,7 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_restart.F... +Compiling tce_mo2e_zones_4a_disk_2s_new.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -87482,10 +87517,11 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_restart_triples.F... Compiling tce_gradient.F... -Compiling tce_restart_quadruples.F... +Compiling tce_restart.F... +Compiling tce_restart_triples.F... Compiling ccsd_energy.F... +Compiling tce_restart_quadruples.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87502,39 +87538,39 @@ 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 tce_dens_hh_offset.F... Compiling ccsd_left.F... -Compiling tce_dens_hp_offset.F... +Compiling tce_dens_hh_offset.F... Compiling ccsd_gradient.F... -Compiling tce_dens_pp_offset.F... Compiling ccsd_1pdm_hh_mo.F... +Compiling tce_dens_hp_offset.F... +Compiling tce_dens_pp_offset.F... Compiling ccsd_1pdm_pp_mo.F... Compiling tce_dens_ph_offset.F... Compiling ccsd_1pdm_hp_mo.F... Compiling get_mo_rdm_hh.F... Compiling ccsd_1pdm_ph_mo.F... -Compiling get_mo_rdm_hp.F... Compiling ccsd_2pdm_hhhh_mo.F... -Compiling get_mo_rdm_ph.F... -Compiling get_mo_rdm_pp.F... +Compiling get_mo_rdm_hp.F... Compiling ccsd_2pdm_hhhp_mo.F... +Compiling get_mo_rdm_ph.F... Compiling ccsd_2pdm_hhpp_mo.F... -Compiling ao_rdm_write.F... +Compiling get_mo_rdm_pp.F... Compiling ccsd_2pdm_hphh_mo.F... +Compiling ao_rdm_write.F... Compiling ccsd_2pdm_hphp_mo.F... Compiling tce_prop_start.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling tce_property.F... -Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_diagnose_t1.F... -Compiling ccsd_2pdm_pphp_mo.F... +Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_fourindex_driver.F... +Compiling ccsd_2pdm_pphp_mo.F... +Compiling tce_fock_create.F... Compiling ccsd_2pdm_pppp_mo.F... Compiling zvec_x_a_a.F... -Compiling tce_fock_create.F... Compiling tce_multipole_create.F... -Compiling zvec_x_a_b_a.F... Compiling tce_reference_check.F... +Compiling zvec_x_a_b_a.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87545,38 +87581,38 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling zvec_x_a_b_b.F... Compiling tce_fourindex_cleanup.F... -Compiling zvec_x_a_c_a.F... Compiling tce_fock_destroy.F... -Compiling zvec_x_a_c_b.F... +Compiling zvec_x_a_c_a.F... Compiling tce_multipole_destroy.F... +Compiling zvec_x_a_c_b.F... Compiling zvec_x_a_d.F... Compiling tce_create_t1.F... Compiling zvec_x_a_e_a.F... Compiling tce_create_t2.F... Compiling zvec_x_a_e_b.F... Compiling tce_create_t3.F... -Compiling zvec_x_a_f_a.F... Compiling tce_create_t4.F... +Compiling zvec_x_a_f_a.F... Compiling zvec_x_a_f_b.F... Compiling tce_create_x1.F... -Compiling zvec_x_b_a_a.F... Compiling tce_create_x2.F... +Compiling zvec_x_b_a_a.F... Compiling zvec_x_b_a_b.F... Compiling tce_create_x3.F... Compiling zvec_x_b_b_a.F... Compiling tce_create_x4.F... -Compiling zvec_x_b_b_b.F... Compiling tce_create_y1.F... +Compiling zvec_x_b_b_b.F... Compiling zvec_x_b_c.F... Compiling tce_create_y2.F... -Compiling zvec_x_b_d_a.F... Compiling tce_create_y3.F... -Compiling zvec_x_b_d_b.F... +Compiling zvec_x_b_d_a.F... Compiling tce_create_y4.F... -Compiling zvec_x_b_e_a.F... +Compiling zvec_x_b_d_b.F... Compiling tce_clone_x1.F... -Compiling zvec_x_b_e_b.F... +Compiling zvec_x_b_e_a.F... Compiling tce_clone_x2.F... +Compiling zvec_x_b_e_b.F... Compiling tce_clone_x3.F... Compiling zvec_x_b_f.F... Compiling zvec_x_c_a.F... @@ -87586,14 +87622,14 @@ Compiling ccsd_zvec.F... Compiling tce_clone_y2.F... Compiling wdm_hh_mo_a.F... -Compiling tce_clone_y3.F... Compiling wdm_hh_mo_b_a_a.F... +Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... Compiling wdm_hh_mo_b_a_b.F... Compiling tce_t1_offset_new.F... Compiling wdm_hh_mo_b_b_a.F... -Compiling tce_t2_offset_new.F... Compiling wdm_hh_mo_b_b_b.F... +Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... Compiling wdm_hh_mo_c_a.F... Compiling tce_t4_offset_new.F... @@ -87615,14 +87651,14 @@ Compiling tce_y4_offset_new.F... Compiling wdm_hh_mo_c_f_b.F... Compiling tce_ccsd_driver.F... -Compiling tce_ccsdt_driver.F... Compiling wdm_hh_mo_d.F... -Compiling tce_ccsdtq_driver.F... +Compiling tce_ccsdt_driver.F... Compiling wdm_hp_mo_a.F... -Compiling tce_ccsd_perturbative.F... +Compiling tce_ccsdtq_driver.F... Compiling wdm_hp_mo_b_a_a.F... -Compiling tce_ccsd_lambda_perturbative.F... +Compiling tce_ccsd_perturbative.F... Compiling wdm_hp_mo_b_a_b.F... +Compiling tce_ccsd_lambda_perturbative.F... Compiling wdm_hp_mo_b_b_a.F... Compiling tce_ccsd_lambda_driver.F... Compiling wdm_hp_mo_b_b_b.F... @@ -87637,22 +87673,27 @@ Compiling tce_ccsdtq_response_driver.F... Compiling wdm_hp_mo_b_e_b.F... Compiling tce_ccsd_symm_polar.F... -Compiling tce_ccsdt_symm_polar.F... Compiling wdm_hp_mo_b_f.F... -Compiling tce_ccsdtq_symm_polar.F... +Compiling tce_ccsdt_symm_polar.F... Compiling wdm_hp_mo_c.F... +Compiling tce_ccsdtq_symm_polar.F... Compiling wdm_pp_mo_a.F... Compiling tce_ccsd_lambda_response_driver.F... Compiling wdm_pp_mo_b_a_a.F... Compiling tce_ccsd_asym_polar.F... -Compiling tce_ccsd_hyperpolar.F... Compiling wdm_pp_mo_b_a_b.F... -Compiling tce_ao2e_new.F... +Compiling tce_ccsd_hyperpolar.F... Compiling wdm_pp_mo_b_b_a.F... -Compiling tce_mo2e_new.F... +Compiling tce_ao2e_new.F... Compiling wdm_pp_mo_b_b_b.F... -Compiling tce_tile_new.F... +Compiling tce_mo2e_new.F... Compiling wdm_pp_mo_b_c.F... +Compiling tce_tile_new.F... +Compiling wdm_pp_mo_b_d_a.F... +Compiling tce_init_new.F... +Compiling wdm_pp_mo_b_d_b.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... +Compiling wdm_pp_mo_b_e_a.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -87661,8 +87702,8 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_init_new.F... -Compiling wdm_pp_mo_b_d_a.F... +Compiling wdm_pp_mo_b_e_b.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -87703,8 +87744,8 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... -Compiling wdm_pp_mo_b_d_b.F... +Compiling wdm_pp_mo_b_f.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -87715,8 +87756,8 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... -Compiling wdm_pp_mo_b_e_a.F... +Compiling tce_ao2e_disk.F... +Compiling tce_grad_tidy.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -87727,8 +87768,10 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling wdm_pp_mo_b_e_b.F... +Compiling tce_mo2e_disk.F... +Compiling tce_ccsd_1prdm.F... +Compiling tce_dens_hhhh_offset.F... +Compiling tce_mo2e_disk_2eorb.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -87739,14 +87782,18 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_ao2e_disk.F... -Compiling wdm_pp_mo_b_f.F... -Compiling tce_mo2e_disk.F... -Compiling tce_grad_tidy.F... -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_ccsd_1prdm.F... +Compiling tce_dens_hhhp_offset.F... Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_dens_hhhh_offset.F... +Compiling tce_dens_hhpp_offset.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_dens_hphh_offset.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tce_dens_hphp_offset.F... +Compiling tce_dens_hppp_offset.F... +Compiling tce_mo2e_2emet3.F... +Compiling tce_dens_pphh_offset.F... +Compiling tce_mo2e_2emet3_n5.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -87767,8 +87814,8 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_dens_hhhp_offset.F... +Compiling tce_dens_pphp_offset.F... +Compiling tce_mo2e_2emet4.F... tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -87789,38 +87836,9 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_dens_hhpp_offset.F... -Compiling tce_dens_hphh_offset.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_dens_hphp_offset.F... -Compiling tce_mo2e_2emet3.F... -Compiling tce_dens_hppp_offset.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.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_dens_pphh_offset.F... Compiling tce_mo2e_2emet4_n5.F... -Compiling tce_dens_pphp_offset.F... +Compiling tce_dens_pppp_offset.F... +Compiling tce_zvec_x1_offset.F... tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -87842,7 +87860,6 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_dens_pppp_offset.F... tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba @@ -87853,8 +87870,32 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +tce_mo2e_hybrid_2eorb_split.F:262:11: + + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_hybrid_2eorb_split.F:102:33: + + 102 | integer size_max1,size_max2,ip_max1,ip_max2 + | ^ +note: 'size_max2' declared here +tce_mo2e_hybrid_2eorb_split.F:262:11: + + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_hybrid_2eorb_split.F:97:41: + + 97 | integer key_4af,offset_4af,size_4af + | ^ +note: 'size_4af' was declared here Compiling ccsd_energy_loc.F... -Compiling tce_zvec_x1_offset.F... +Compiling tce_2pdm_offset.F... +Compiling cc2_energy.F... +Compiling put_2pdm_hhhh.F... +Compiling put_2pdm_hhhp.F... +Compiling ccsd_lambda.F... tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -87865,15 +87906,16 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_2pdm_offset.F... -Compiling cc2_energy.F... -Compiling put_2pdm_hhhh.F... -Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... -Compiling put_2pdm_hhhp.F... -Compiling ccsd_qr_beta.F... Compiling put_2pdm_hhpp.F... +Compiling put_2pdm_hphh.F... +Compiling ccsd_qr_beta.F... +Compiling put_2pdm_hphp.F... Compiling tce_dgeev.F... +Compiling tce_schmidt.F... +Compiling put_2pdm_hppp.F... +Compiling tensor_read_write.F... +Compiling put_2pdm_pphh.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -87884,10 +87926,6 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here -Compiling put_2pdm_hphh.F... -Compiling tce_schmidt.F... -Compiling put_2pdm_hphp.F... -Compiling tensor_read_write.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -87904,20 +87942,16 @@ 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 put_2pdm_hppp.F... +Compiling put_2pdm_pphp.F... Compiling tce_diis_act.F... -Compiling put_2pdm_pphh.F... +Compiling put_2pdm_pppp.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling put_2pdm_pphp.F... +Compiling tce_1pdm_offset.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling put_2pdm_pppp.F... Compiling tce_t2a_offset.F... -Compiling tce_1pdm_offset.F... -Compiling tce_x2a_offset.F... Compiling put_1pdm_hh.F... -Compiling new_ga4ind_N5.F... Compiling put_1pdm_hp.F... -Compiling new4ind_N5_osu.F... +Compiling tce_x2a_offset.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -87929,13 +87963,11 @@ | ^ note: 'ibuba' was declared here Compiling put_1pdm_ph.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling new_ga4ind_N5.F... +Compiling new4ind_N5_osu.F... Compiling put_1pdm_ph_2.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_1pdm_pp.F... +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba @@ -87946,24 +87978,21 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +new_ga4ind_N5.F:2049:39: + + 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + | 1 +Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling put_1pdm_pp.F... -Compiling tce_eom_xguess.F... Compiling put_1pwdm_hp.F... -Compiling tce_eom_yguess.F... +Compiling tce_eom_xguess.F... Compiling ao_tiles.F... -Compiling ma_transpose.F... +Compiling tce_eom_yguess.F... Compiling btrans1.F... -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - - 700 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - - 86 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here +Compiling ma_transpose.F... +Compiling ao_1prdm_write.F... +Compiling tce_gradients_doit.F... +Compiling tce_grad_force.F... tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -87974,9 +88003,6 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling ao_1prdm_write.F... -Compiling tce_gradients_doit.F... -Compiling tce_grad_force.F... Compiling tce_grad1.F... tce_grad_force.F:202:63: @@ -87986,10 +88012,21 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tce_mo2e_zones_4a_disk_ga_N5.F:700:72: + + 700 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_N5.F:86:34: + + 86 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... Compiling eomccsd_energy.F... +Compiling eomccsd_left.F... eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -88010,8 +88047,7 @@ 26 | double precision cpu, wall | ^ note: 'wall' declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce' -Compiling eomccsd_left.F... +Compiling eomccsd_gradients.F... eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() @@ -88032,7 +88068,7 @@ 37 | double precision cpu, wall | ^ note: 'wall' declared here -Compiling eomccsd_gradients.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce' Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... @@ -88149,6 +88185,7 @@ Compiling ccsd_t_doubles_l.F... Compiling ccsd_t_singles_l.F... Compiling ccsd2_t.F... +Compiling ccsd2_t_left.F... ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88169,7 +88206,6 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... ccsd2_q.F:55:72: @@ -88181,6 +88217,7 @@ 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) @@ -88191,7 +88228,6 @@ 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: @@ -88204,6 +88240,7 @@ 42 | integer k_right,l_right | ^ note: 'k_right' declared here +Compiling ccsdt2_q_left.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -88214,7 +88251,6 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsdt2_q_left.F... Compiling ccsdt2_q_right.F... Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... @@ -88223,6 +88259,23 @@ 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)). +Compiling ccsd_t_6dts.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88243,23 +88296,6 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here -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... Compiling ccsd_t_dts_kernels_omp.F... @@ -88284,27 +88320,8 @@ Compiling c1_c1.F... Compiling c2_c2.F... Compiling cr_eomccsd_t.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) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t.F:83:21: - - 83 | integer k_right,l_right !r0*M3(T1,T2) - | ^ -note: 'k_right' declared here -cr_eomccsd_t.F:279:72: - - 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t.F:85:20: - - 85 | integer k_left,l_left - | ^ -note: 'k_left' declared here Compiling cr_eomccsd_t_gr.F... +Compiling t2t12.F... cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88325,7 +88342,26 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -Compiling t2t12.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) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +cr_eomccsd_t.F:83:21: + + 83 | integer k_right,l_right !r0*M3(T1,T2) + | ^ +note: 'k_right' declared here +cr_eomccsd_t.F:279:72: + + 279 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +cr_eomccsd_t.F:85:20: + + 85 | integer k_left,l_left + | ^ +note: 'k_left' declared here Compiling nr0.F... Compiling c1excit2.F... Compiling c2excit2.F... @@ -88445,6 +88481,7 @@ 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) @@ -88465,7 +88502,6 @@ 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: @@ -88921,6 +88957,7 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/cr_eomccsd_t_act' Compiling cr_ccsd_t_E_act.F... Compiling cr_eomccsd_t_act.F... +Compiling q3rexpt2_act.F... cr_eomccsd_t_act.F:253:72: 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88941,10 +88978,10 @@ 86 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling q3rexpt2_act.F... Compiling cr_ccsd_t_N_act.F... Compiling creomccsd_t_n2_act_mem.F... Compiling cr_eomccsd_tasim.F... +Compiling cr_eomt_simac.F... cr_eomccsd_tasim.F:261:72: 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88965,7 +89002,6 @@ 86 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/cr_eomccsd_t_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/cr_eomccsd_t_act' @@ -90317,6 +90353,7 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/include' Compiling tce_mrcc_energy.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/include' +Compiling tce_mrcc_readref.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -90338,7 +90375,6 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_mrcc_readref.F... Compiling tce_mrcc_calcexcit.F... Compiling tce_mrcc_sortint.F... Compiling tce_mrcc_tile.F... @@ -90351,11 +90387,13 @@ | 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... 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... +Compiling create_mr_evl_sorted.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -90366,11 +90404,8 @@ 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_mrcc_uhf.F... -Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... Compiling tce_mrcc_mo2e.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/ccsd' Compiling tce_mrcc_ao2e.F... Compiling tce_subnxtask.F... tce_subnxtask.F:85:72: @@ -90384,18 +90419,17 @@ | ^ note: '__result_nxtasksub' was declared here Compiling tce_mrcc_sublock.c... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/tce/mrcc/ccsd' Compiling eaf_mrcc.F... 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 mr_ccsd_dcl.F... +Compiling mr_ccsd_e.F... Compiling tce_mrcc_diis.F... +Compiling mr_ccsd_t1.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -90412,15 +90446,25 @@ 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 T2_C2_1.F... Compiling tce_mrcc_jacobi_t1.F... -Compiling T2_C2.F... +Compiling mr_ccsd_t2.F... Compiling tce_mrcc_jacobi_t2.F... -Compiling T2_pg_C2_1.F... +Compiling mr_ccsd_dcl.F... Compiling tce_mrcc_gacp.F... -Compiling T2_pg_C2.F... Compiling tce_mrcc_daxfile.F... +Compiling T2_C2_1.F... +Compiling T2_C2.F... Compiling tce_mrcc_diis_tidy.F... +Compiling T2_pg_C2_1.F... +Compiling tce_jacobi_sub_t1.F... +Compiling T2_pg_C2.F... +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... tce_mrcc_heff.F:1621:28: 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN @@ -90431,14 +90475,6 @@ 1506 | INTEGER count | ^ note: 'count' was declared here -Compiling tce_jacobi_sub_t1.F... -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... Compiling tce_mrcc_diis_new.F... Compiling tce_mrcc_create_cas1.F... @@ -90520,6 +90556,7 @@ 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 @@ -90530,7 +90567,6 @@ 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: @@ -90542,16 +90578,6 @@ 42 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 | ^ note: 'ioff' was declared here -tce_uss_offdiagonal_3.F:462:11: - - 462 | if(ioff1.ne.ioff) then - | ^ -Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] -tce_uss_offdiagonal_3.F:57:35: - - 57 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 - | ^ -note: 'ioff' was declared here Compiling tce_uss_offdiagonal_4.F... tce_uss_offdiagonal_4.F:80:72: @@ -90563,6 +90589,16 @@ 33 | integer l_r4a,k_r4a | ^ note: 'k_r4a' declared here +tce_uss_offdiagonal_3.F:462:11: + + 462 | if(ioff1.ne.ioff) then + | ^ +Warning: 'ioff' may be used uninitialized [-Wmaybe-uninitialized] +tce_uss_offdiagonal_3.F:57:35: + + 57 | integer sizenew,ihashold,ioff,ioff1,ioff2,sizenew1 + | ^ +note: 'ioff' was declared here Compiling ccsd_r3.F... Compiling ccsd_r4.F... tce_uss_offdiagonal_4.F:465:11: @@ -90612,7 +90648,6 @@ Compiling mm_coords.F... Compiling mm_vdw.F... Compiling mm_bond.F... -Compiling mm_bond_coords.F... mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -90629,6 +90664,7 @@ 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_bond_coords.F... Compiling mm_link.F... Compiling mm_geom.F... mm_link.F:550:49: @@ -90688,7 +90724,6 @@ Making libraries in dntmc make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/dntmc' Compiling dntmc_input.F... -Compiling dntmc_setgeom.F... dntmc_input.F:48:13: 48 | & nspecies)) call errquit @@ -90745,6 +90780,7 @@ 299 | & nmol)) call errquit | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling dntmc_setgeom.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/dntmc' Compiling gibbs.F... gibbs.F:2893:41: @@ -91057,7 +91093,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). Compiling dimqm_addop.F... -Compiling dimqm_lclfld.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -91114,7 +91149,7 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling seeded_qmr_real.F... +Compiling dimqm_lclfld.F... dimqm_lclfld.F:199:21: 81 | call ga_zero(g_dipel_i) @@ -91123,7 +91158,7 @@ 199 | call ga_zero(g_dim_r) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling qmr_seed_real.F... +Compiling seeded_qmr_real.F... seeded_qmr_real.F:121:38: 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) @@ -91132,6 +91167,7 @@ 121 | $ mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmr_seed_real.F... qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) @@ -91325,7 +91361,6 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/fcidump' Compiling fcidump_inp.F... Compiling task_fcidump.F... -Compiling fcidump_header.F... task_fcidump.F:78:11: 50 | if (.not. rtdb_get(rtdb, 'fcidump:mos', mt_log, 1, molecorb)) @@ -91342,6 +91377,7 @@ 88 | $ .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling fcidump_header.F... fcidump_header.F:104:56: 86 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -91489,6 +91525,7 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.2/build-openmpi/src/gwmol' Compiling gw_ri_init.F... Compiling gw_invdiag.F... +Compiling gw_tools.F... gw_ri_init.F:188:72: 188 | offk = k_buf + offset*nij @@ -91499,7 +91536,6 @@ 31 | integer g_3ceris,shlo,shhi,offset,ld | ^ note: 'offset' was declared here -Compiling gw_tools.F... Compiling gw_analytic_wmn.F... Compiling gw_analytic_sigmac.F... Compiling gw_analytic_addrpa.F... @@ -91540,6 +91576,7 @@ 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 @@ -91550,7 +91587,6 @@ 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) @@ -95312,7 +95348,7 @@ 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.2178527 +Could not open file: tce_mrcc_sublock.F.263704 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 @@ -96400,12 +96436,12 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.2' dh_md5sums dh_builddeb -dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.2-2_amd64.deb'. -dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.2-2_amd64.deb'. -dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.2-2_amd64.deb'. dpkg-deb: building package 'nwchem' in '../nwchem_7.2.2-2_all.deb'. +dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.2-2_amd64.deb'. +dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.2-2_amd64.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.2-2_amd64.deb'. dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.2-2_all.deb'. +dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.2-2_amd64.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.2-2_amd64.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.2-2_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -96413,12 +96449,14 @@ 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/3427667/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/3427667/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/2969968 and its subdirectories -I: Current time: Wed Jun 5 10:34:11 -12 2024 -I: pbuilder-time-stamp: 1717626851 +I: removing directory /srv/workspace/pbuilder/3427667 and its subdirectories +I: Current time: Wed Jul 9 06:01:48 +14 2025 +I: pbuilder-time-stamp: 1751990508