Diff of the two buildlogs: -- --- b1/build.log 2024-12-31 16:30:20.685896812 +0000 +++ b2/build.log 2024-12-31 19:33:37.667681803 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Tue Dec 31 02:08:25 -12 2024 -I: pbuilder-time-stamp: 1735654105 +I: Current time: Wed Jan 1 06:31:49 +14 2025 +I: pbuilder-time-stamp: 1735662709 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -30,52 +30,84 @@ 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/30425/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/4400/tmp/hooks/D01_modify_environment starting +debug: Running on virt32b. +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 Dec 31 16:33 /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/4400/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/4400/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='armhf' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=3 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='armhf' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="arm-unknown-linux-gnueabihf") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=armhf + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=4 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=arm + HOST_ARCH=armhf IFS=' ' - INVOCATION_ID='3eacde3abefa4779986b99289fbbada0' - 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='30425' - PS1='# ' - PS2='> ' + INVOCATION_ID=16df6ab69a0f434d9c7c42558ddf587b + LANG=C + LANGUAGE=it_CH:it + LC_ALL=C + MACHTYPE=arm-unknown-linux-gnueabihf + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnueabihf + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=4400 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.wAnDFBX4/pbuilderrc_MEYC --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.wAnDFBX4/b1 --logfile b1/build.log nwchem_7.2.3-7.dsc' - SUDO_GID='114' - SUDO_UID='108' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://10.0.0.15:3142/' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.wAnDFBX4/pbuilderrc_CRVH --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.wAnDFBX4/b2 --logfile b2/build.log nwchem_7.2.3-7.dsc' + SUDO_GID=112 + SUDO_UID=106 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://10.0.0.15:3142/ I: uname -a - Linux virt64a 6.1.0-28-arm64 #1 SMP Debian 6.1.119-1 (2024-11-22) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-28-armmp-lpae #1 SMP Debian 6.1.119-1 (2024-11-22) armv7l GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/30425/tmp/hooks/D02_print_environment finished +I: user script /srv/workspace/pbuilder/4400/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -254,7 +286,7 @@ Get: 109 http://deb.debian.org/debian unstable/main armhf pkgconf armhf 1.8.1-4 [26.1 kB] Get: 110 http://deb.debian.org/debian unstable/main armhf python3.12-dev armhf 3.12.8-3 [506 kB] Get: 111 http://deb.debian.org/debian unstable/main armhf python3-dev armhf 3.12.8-1 [26.1 kB] -Fetched 57.1 MB in 1s (64.6 MB/s) +Fetched 57.1 MB in 1s (62.2 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.12-minimal:armhf. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19572 files and directories currently installed.) @@ -623,8 +655,8 @@ Setting up tzdata (2024b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Tue Dec 31 14:11:08 UTC 2024. -Universal Time is now: Tue Dec 31 14:11:08 UTC 2024. +Local time is now: Tue Dec 31 16:34:34 UTC 2024. +Universal Time is now: Tue Dec 31 16:34:34 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -741,7 +773,11 @@ fakeroot is already the newest version (1.36.2-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/nwchem-7.2.3/ && 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_7.2.3-7_source.changes +I: user script /srv/workspace/pbuilder/4400/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/4400/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/nwchem-7.2.3/ && 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_7.2.3-7_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.3-7 dpkg-buildpackage: info: source distribution unstable @@ -754,7 +790,7 @@ make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' rm -rf /build/reproducible-path/nwchem-7.2.3/pristine-src /build/reproducible-path/nwchem-7.2.3/build-mpich /build/reproducible-path/nwchem-7.2.3/build-openmpi dh_testdir -(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 3 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 4 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" @@ -763,29 +799,29 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> nwchem_config.h for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo 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 echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -cp util_module_avail_F.begin ../util/util_module_avail.F echo >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo The following directories are excluded from the build: >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** @@ -1185,7 +1221,6 @@ fi ; \ fi ; Making clean in source -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ] ; then \ echo nwcsim_facef90.o nwcsim_hf2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a ; \ @@ -1539,7 +1574,6 @@ fi ; rm -f dependencies Making realclean in input -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -1632,7 +1666,6 @@ fi ; \ fi ; Making clean in init -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ] ; then \ echo rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a ; \ @@ -1704,7 +1737,6 @@ rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwdft.a make clean -libfakeroot internal error: payload not recognized! Making clean in include rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ @@ -7035,7 +7067,7 @@ rm -f util/util_version.F rm -f mpi_include.txt ga_cppflags.txt ga_ldflags.txt ga_use_scalapack.txt oblas_ompcheck_done.txt make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src' -(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 3 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 4 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc/prog' @@ -7103,17 +7135,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 3 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 4 nwchem_config); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 3 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 4 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ - (cd ${NWCHEM_TOP}/src && make -j 3); \ - (cd ${NWCHEM_TOP}/src/util && make -j 3); \ - (cd ${NWCHEM_TOP}/src && make -j 3 link); \ + (cd ${NWCHEM_TOP}/src && make -j 4); \ + (cd ${NWCHEM_TOP}/src/util && make -j 4); \ + (cd ${NWCHEM_TOP}/src && make -j 4 link); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 3 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 4 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX/nwchem ${NWCHEM_TOP}/bin/LINUX/nwchem.${mpi_flavor}; \ done @@ -7129,29 +7161,29 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done +echo "# Request modules from user: pnnl" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo The following directories are excluded from the build: >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** @@ -7166,27 +7198,27 @@ 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 +cp util_module_avail_F.begin ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +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 "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 +cat util_module_avail_F.end >> ../util/util_module_avail.F echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -cp util_module_avail_F.begin ../util/util_module_avail.F echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG -cat util_module_avail_F.end >> ../util/util_module_avail.F echo "No extra configuration libraries were added " >> NWCHEM_CONFIG make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' @@ -8127,6 +8159,7 @@ Compiling basisP.F... Compiling bas_blas.F... Compiling bas_blasP.F... +Compiling bas_vec_info.F... basis.F:2081:62: 2057 | status = status .and. rtdb_put(rtdb,tmp,mt_int,1,ntagsin) @@ -8143,7 +8176,6 @@ 2722 | if (rtdb_get(rtdb, 'basis:nbasis', MT_INT, 1, nbasis_rtdb)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling bas_vec_info.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a basis.o bas_input.o bas_contrib.o bas_checksum.o basisP.o bas_blas.o bas_blasP.o bas_vec_info.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a @@ -8154,24 +8186,6 @@ Compiling geom_input2.F... Compiling geom_3d.F... Compiling geom_2d.F... -Compiling geom_1d.F... -Compiling geom_numcore.F... -geom_numcore.F:107:51: - - 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then - | 2 -...... - 107 | if(rtdb_get(rtdb, key, mt_int, num_elem, tagfrz)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -geom_numcore.F:112:54: - - 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then - | 2 -...... - 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -8188,18 +8202,25 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling geom_1d.F... +Compiling geom_numcore.F... Compiling geom_checksum.F... -Compiling geom_print_ecce.F... -Compiling geom_freeze.F... -geom_freeze.F:54:49: +geom_numcore.F:107:51: - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 + 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then + | 2 ...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling geom_fragment.F... + 107 | if(rtdb_get(rtdb, key, mt_int, num_elem, tagfrz)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +geom_numcore.F:112:54: + + 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then + | 2 +...... + 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -8224,6 +8245,17 @@ 3367 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling geom_print_ecce.F... +Compiling geom_freeze.F... +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 2 +...... + 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling geom_fragment.F... Compiling geom_getsym.F... Compiling geom_hnd.F... geom_hnd.F:4628:12: @@ -8290,16 +8322,7 @@ Compiling input_parse.F... Compiling input_mem.F... Compiling memory_input.F... -input_mem.F:66:33: - - 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) - | 2 -...... - 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling input_set.F... -Compiling input_title.F... input_set.F:173:12: 170 | $ int_mb(i_values)) @@ -8308,6 +8331,15 @@ 173 | $ dbl_mb(i_values)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +input_mem.F:66:33: + + 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) + | 2 +...... + 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling input_title.F... Compiling get_inp_file.F... Compiling memory_def.F... Compiling speech_input.F... @@ -8340,6 +8372,10 @@ | ^~~~~~~~~ Compiling rtdb_f2c.c... Compiling rtdb.c... +Compiling context.c... +context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] + 135 | static void context_print() + | ^~~~~~~~~~~~~ rtdb_f2c.c: In function 'rtdb_getfname_': rtdb_f2c.c:170:69: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'size_t' {aka 'unsigned int'} [-Wformat=] 170 | (void) fprintf(stderr, "rtdb_fname: mbuf is too small, need=%ld\n",strlen(mbuf)); @@ -8360,10 +8396,6 @@ rtdb.h:145:38: note: previously declared as an array 'char[36]' 145 | extern int rtdb_getfname(const int, char [36]); | ^~~~~~~~~ -Compiling context.c... -context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] - 135 | static void context_print() - | ^~~~~~~~~~~~~ Compiling context_f2c.c... Compiling hdbm.c... hdbm.c: In function 'datum_fread': @@ -8391,6 +8423,15 @@ Compiling task_energy.F... Compiling task_gradient.F... Compiling task_optimize.F... +Compiling task_freq.F... +task_freq.F:131:58: + + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -8447,25 +8488,7 @@ 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_optimize.F:160:63: - - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling task_freq.F... -task_freq.F:131:58: - - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling task_hessian.F... -Compiling task_dynamics.F... task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -8482,7 +8505,15 @@ 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling task_thermo.F... +task_optimize.F:160:63: + + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling task_dynamics.F... task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8491,6 +8522,10 @@ 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling task_thermo.F... +Compiling task_et.F... +Compiling task_save_state.F... +Compiling task.F... task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8499,8 +8534,6 @@ 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(4)). -Compiling task_et.F... -Compiling task_save_state.F... task_et.F:46:57: 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) @@ -8509,7 +8542,6 @@ 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling task.F... Compiling task_input.F... task.F:180:50: @@ -8521,8 +8553,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling task_shell_input.F... Compiling task_num_grad.F... -Compiling task_vscf.F... -Compiling task_property.F... task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -8539,7 +8569,9 @@ 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling task_vscf.F... Compiling task_dntmc.F... +Compiling task_property.F... task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -8568,6 +8600,31 @@ Compiling task_jefftce.F... Compiling task_ncc.F... Compiling task_rfcf.F... +Compiling task_gwmol.F... +task_rfcf.F:117:61: + + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_gwmol.F:82:53: + + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_gwmol.F:131:58: + + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -8608,31 +8665,6 @@ 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) -task_rfcf.F:117:61: - - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling task_gwmol.F... -task_gwmol.F:82:53: - - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_gwmol.F:131:58: - - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a task_energy.o task_gradient.o task_optimize.o task_freq.o task_hessian.o task_dynamics.o task_thermo.o task_et.o task_save_state.o task.o task_input.o task_shell_input.o task_num_grad.o task_vscf.o task_property.o task_dntmc.o task_bsse.o task_jefftce.o task_ncc.o task_rfcf.o task_gwmol.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a @@ -8657,8 +8689,8 @@ Compiling sym_ops_get.F... Compiling sym_op_get.F... Compiling sym_pr_all.F... -Compiling sym_geom_prj.F... Compiling cross_prod.F... +Compiling sym_geom_prj.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... Compiling deter3.F... @@ -8671,6 +8703,7 @@ Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... +Compiling wrcell.F... sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -8678,7 +8711,6 @@ 324 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling wrcell.F... Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... @@ -8702,6 +8734,7 @@ Compiling util_date.c... Compiling input_echo.F... Compiling util_transpose.F... +Compiling ga_iter_diag.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -8710,13 +8743,13 @@ 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling ga_iter_diag.F... Compiling ga_maxelt.F... Compiling nga_idamax.F... Compiling ga_pcg_min.F... Compiling line_search.F... Compiling ga_orth_vec.F... Compiling ga_ran_fill.F... +Compiling ga_mix.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -8725,7 +8758,6 @@ 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling ga_mix.F... Compiling ga_list.F... Compiling ga_it_proj.F... Compiling ga_screen.F... @@ -8746,7 +8778,6 @@ Compiling util_pname.F... Compiling sread.F... Compiling swrite.F... -Compiling banner.f... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -8755,6 +8786,7 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). +Compiling banner.f... Compiling util_print.F... Compiling util_module_avail.F... cp util_v_stub.F util_version.F @@ -8769,6 +8801,8 @@ Compiling ga_local_mdot.F... Compiling util_cpusec.F... Compiling util_wallsec.F... +Compiling gather.f... +Compiling scatter.f... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -8777,8 +8811,6 @@ 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling gather.f... -Compiling scatter.f... Compiling ga_trace_dg.F... Compiling lcopy.f... Compiling util_legal.F... @@ -8814,6 +8846,8 @@ Compiling util_md.F... Compiling util_md_c.c... Compiling util_md_sockets.c... +Compiling dgewr.F... +Compiling atoi.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -8846,8 +8880,6 @@ 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 dgewr.F... -Compiling atoi.F... Compiling indint.F... Compiling util_wall_remain.c... Compiling ga_normf.F... @@ -8862,7 +8894,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling nw_inp_from_file.F... Compiling bgj.F... -Compiling movecs_ecce.F... bgj.F:399:60: 69 | & 1, itype)) then @@ -8871,6 +8902,7 @@ 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling movecs_ecce.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -8882,6 +8914,7 @@ Compiling get_density.F... Compiling moeig_read.F... Compiling util_debug.c... +Compiling util_erf.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -8890,12 +8923,21 @@ 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling util_erf.F... Compiling util_cflush.c... Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... Compiling ga_lkain_ext.F... +Compiling ma_print.F... +Compiling freeze_input.F... +freeze_input.F:83:51: + + 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) + | 2 +...... + 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -8976,17 +9018,9 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling ma_print.F... -Compiling freeze_input.F... -freeze_input.F:83:51: - - 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) - | 2 -...... - 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). 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) @@ -9003,10 +9037,7 @@ 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_test.F... -Compiling util_ga_test.F... Compiling util.c... -Compiling util_patch_test.F... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -9079,6 +9110,7 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +Compiling util_patch_test.F... util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -9148,6 +9180,7 @@ Compiling util_test_lu.F... Compiling util_test_eig.F... Compiling util_dra_test.F... +Compiling util_eaf_test.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -9172,7 +9205,6 @@ 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling util_eaf_test.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -9208,6 +9240,7 @@ Compiling util_sf_test.F... Compiling ga_lkain_2cpl3.F... Compiling util_io.F... +Compiling util_xyz.F... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -9240,7 +9273,6 @@ 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_xyz.F... Compiling util_ma.F... Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... @@ -9272,6 +9304,9 @@ Compiling linux_random.c... Compiling erfc.c... Compiling linux_printaff.c... +Making all in md5 +Compiling util_version.F... +Compiling util_scalapack_info.F... ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -9322,17 +9357,17 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Making all in md5 -/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include > dependencies Compiling md5wrap.c... +Compiling md5.c... md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ -Compiling md5.c... +/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include > dependencies Compiling ga_matpow.F... +Compiling util_pack.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a md5wrap.o md5.o -Compiling util_pack.F... +Compiling dabssum.F... util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -9341,16 +9376,13 @@ 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a -Compiling dabssum.F... Compiling dabsmax.F... -Compiling util_version.F... Compiling dfill.F... Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Compiling ga_it_lsolve.F... -Compiling util_scalapack_info.F... Compiling ga_it_orth.F... Compiling ga_orthog.F... Compiling idamin.f... @@ -9364,6 +9396,8 @@ Compiling nxtask.F... Compiling util_mirror.F... Compiling ga_copy_dz.F... +Compiling dgami.f... +Compiling util_eri_cholesky.F... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -9372,16 +9406,14 @@ 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 dgami.f... -Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... +Compiling icopy.f... util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ -Compiling icopy.f... Compiling dsum.f... Compiling dgefa.f... Compiling zsum.f... @@ -9394,19 +9426,7 @@ Compiling clustrfix.c... Compiling mgscs.c... Compiling pscale.c... -pscale.c: In function 'pscale_': -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ -pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~ -pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~ -pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~~~~ +Compiling clustrxx5.c... clustrfix.c: In function 'clustrfix_': clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 139 | DoublePrecision eps, xj1, xj2; @@ -9424,7 +9444,19 @@ clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] 62 | static Integer clustr_check(c1, cn, imin, imax) | ^~~~~~~~~~~~ -Compiling clustrxx5.c... +pscale.c: In function 'pscale_': +pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~~~ +pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~ +pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~ +pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~~~~ Compiling clustrxx4.c... clustrxx5.c: In function 'clustrinv5_': clustrxx5.c:257:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] @@ -9490,7 +9522,6 @@ clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; | ^~~~ -Compiling pstein4.c... clustrxx4.c: In function 'clustrinv4_': clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 84 | DoublePrecision eps; @@ -9501,6 +9532,10 @@ clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 78 | Integer me, naproc, Zvec; | ^~~~~~ +Compiling pstein4.c... +Compiling pstein5.c... +Compiling peigs_dlasq1.c... +Compiling b_ortho.c... pstein4.c: In function 'pstein4': pstein4.c:242:36: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] 242 | fprintf( stderr, " %s me = %ld argument %ld is a pointer to NULL. \n", @@ -9562,7 +9597,6 @@ | ~~~~~ | | | Integer {aka int} -Compiling pstein5.c... pstein4.c:475:74: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", | ~~^ @@ -9573,7 +9607,6 @@ | ~~~~~~~ | | | Integer {aka int} -Compiling peigs_dlasq1.c... peigs_dlasq1.c: In function 'peigs_dlasq1': peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 12 | Integer i, j, iii, me, nproc; @@ -9584,13 +9617,13 @@ peigs_dlasq1.c:38:5: note: call to 'fclose' here 38 | fclose(file); | ^~~~~~~~~~~~ -Compiling b_ortho.c... Compiling chol_bcst.c... -Compiling choleski9.c... chol_bcst.c: In function 'chol_pipe_bcast': chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 97 | Integer *junk, k, isize; | ^~~~~ +Compiling choleski9.c... +Compiling ci_entry.c... choleski9.c: In function 'sub_chol0': choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] 292 | long length, root; @@ -9598,12 +9631,16 @@ choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] 292 | long length, root; | ^~~~~~ -Compiling ci_entry.c... Compiling conjug22.c... ci_entry.c: In function 'fil_mapvec_': ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((unsigned int)k * 4)' must not be NULL [-Waddress] 444 | if ( mapvec + k == NULL ) { | ^~ +Compiling de_sym.c... +de_sym.c: In function 'un_load': +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ conjug22.c: In function 'lsl_conjugation2': conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; @@ -9611,18 +9648,12 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ -Compiling de_sym.c... Compiling exit.c... -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ Compiling exit2.c... Compiling forLL.c... Compiling forLU.c... Compiling gmax.c... Compiling inverse.c... -Compiling lu_mxm2.c... inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; @@ -9631,12 +9662,13 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ +Compiling lu_mxm2.c... Compiling mapdif.c... +Compiling mapdif1.c... mapdif.c: In function 'mapdif_': mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; | ^~ -Compiling mapdif1.c... mapdif1.c: In function 'mapdif1_': mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 79 | Integer me; @@ -9647,6 +9679,7 @@ Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... +Compiling mgs5.c... memreq.c: In function 'memreq_': memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; @@ -9678,7 +9711,6 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ -Compiling mgs5.c... Compiling mxm25.c... Compiling mxm5x.c... Compiling mxm88.c... @@ -9686,12 +9718,12 @@ Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... +Compiling pdspevx.c... +Compiling pdspgv_c.c... pdspev_c.c: In function 'pdspev': pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ -Compiling pdspevx.c... -Compiling pdspgv_c.c... pdspevx.c: In function 'pdspevx': pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; @@ -9723,21 +9755,22 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ +Compiling pdspgvx.c... pdspgv_c.c: In function 'pdspgv': pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 229 | Integer i, j, k, isize, msize, me, nproc; | ^~~~~ -Compiling pdspgvx.c... Compiling pdsptri.c... Compiling peigs_cmod.f... Compiling pipe_fut.c... -Compiling pmmLSL.c... pipe_fut.c: In function 'pipe_bcst_fut_col': pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 85 | Integer *junk, *ptr, k, isize; | ^~~~~ +Compiling pmmLSL.c... Compiling pmmLUL.c... Compiling pmmlsl2.c... +Compiling pxerbla.c... pmmLSL.c: In function 'pmmLSL': pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; @@ -9753,7 +9786,6 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -Compiling pxerbla.c... Compiling qsort.c... Compiling resid.c... Compiling residual.c... @@ -9779,6 +9811,7 @@ | ^~~~~~ Compiling treesort3.c... Compiling tresid.c... +Compiling util.c... treesort3.c: In function 'reduce_list3': treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] 109 | Integer *junk, k, num_indx; @@ -9787,7 +9820,6 @@ tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] 118 | DoublePrecision t, derror, normA, ulp, dumb; | ^~~~ -Compiling util.c... Compiling xerbla.c... Compiling mapchk.c... Compiling pdiff.c... @@ -9802,7 +9834,6 @@ Compiling reducemap.c... Compiling pstebz10.c... Compiling pstebz11.c... -Compiling inv_it4.c... pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -9819,13 +9850,6 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -inv_it4.c: In function 'inv_it4': -inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 78 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -9860,7 +9884,7 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ -Compiling inv_it5.c... +Compiling inv_it4.c... pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -9873,19 +9897,26 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ +Compiling inv_it5.c... +inv_it4.c: In function 'inv_it4': +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ +Compiling inv_it3.c... inv_it5.c: In function 'inv_it5': inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 72 | DoublePrecision xj, sep; | ^~~ -Compiling inv_it3.c... Compiling peigs_tldlfact.c... Compiling clustrf5.c... +Compiling r_ritz.c... clustrf5.c: In function 'clustrf5_': clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] 188 | DoublePrecision ortol, xj, sepfine; | ^~~~~ -Compiling r_ritz.c... -Compiling gdot.F... r_ritz.c: In function 'r_ritz_': r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; @@ -9893,6 +9924,7 @@ r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~ +Compiling gdot.F... clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ @@ -9957,6 +9989,7 @@ Compiling bq_input.F... Compiling bq_data.F... Compiling bq_rtdb.F... +Compiling bq_main.F... bq_rtdb.F:109:50: 102 | if(.not. rtdb_put(irtdb,tag,mt_int,1,ncent)) @@ -9973,7 +10006,6 @@ 523 | & mt_dbl,ncenter_tmp,charge)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling bq_main.F... Compiling bq_force.F... Compiling bq_checksum.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libbq.lock @@ -9985,14 +10017,6 @@ Compiling cons.F... Compiling cons_utils.F... Compiling cons_springs.F... -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling cons_rtdb.F... cons_springs.F:184:52: @@ -10002,6 +10026,14 @@ 184 | if(rtdb_get(rtdb, 'cons:simulate', mt_log, 1, status)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +cons.F:564:20: + + 564 | > mt_int,1,nfa) + | 1 +...... + 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -10024,8 +10056,8 @@ ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcons.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcons.a Making libraries in NWints -Compiling intgrl_input.F... Making all in simint +Compiling intgrl_input.F... Making all in module Compiling nwcsim_module.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock @@ -10042,6 +10074,7 @@ Compiling cando_sp.F... Compiling exact_mem.F... Compiling exactd_mem.F... +Compiling int_1cg.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -10049,6 +10082,7 @@ :7:0: note: this is the location of the previous definition +Compiling int_1e3ov.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -10057,8 +10091,6 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling int_1cg.F... -Compiling int_1e3ov.F... Compiling int_1estv.F... Compiling int_2e2c.F... int_2e2c.F:58:0: @@ -10106,6 +10138,8 @@ Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... +Compiling intd_init.F... +Compiling intd_1e3ov.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -10130,8 +10164,6 @@ 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_init.F... -Compiling intd_1e3ov.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -10160,7 +10192,6 @@ 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... -Compiling intd_mpolel.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -10169,6 +10200,7 @@ 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intd_mpolel.F... Compiling intdd_1eh1.F... Compiling intdd_1eov.F... Compiling intdd_2e2c.F... @@ -10176,6 +10208,7 @@ Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... +Compiling intp_1eov.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -10184,7 +10217,6 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling intp_1eov.F... Compiling intp_1epe.F... Compiling intp_2e2c.F... Compiling intp_2e3c.F... @@ -10274,6 +10306,7 @@ Compiling do_chk_sum.F... Compiling intb_chk_sum.F... Compiling xlmcoeff.F... +Compiling xlm_norm.F... intb_chk_sum.F:129:21: 72 | if (rtdb_get(rtdb,'intcsum:b2e4cprint',MT_LOG,1,dumm69)) then @@ -10282,7 +10315,6 @@ 129 | & MT_INT,1,int_tmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling xlm_norm.F... Compiling int_spcart2.F... Compiling int_norm.F... Compiling nmcoef.F... @@ -10455,6 +10487,7 @@ Compiling texas_face.F... Compiling texas_hf.F... Compiling big_service.F... +Compiling getmem.F... big_service.F:805:72: 805 | s=zero @@ -10715,6 +10748,7 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +Compiling amshift.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -10753,10 +10787,6 @@ 1917 | common /ctxs_index/ maxsh,ifp,inx(1) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) -Compiling getmem.F... -Compiling amshift.F... -Compiling assemblx.F... -Compiling spec_block.F... amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) @@ -10802,6 +10832,8 @@ 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +Compiling assemblx.F... +Compiling spec_block.F... assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -11749,6 +11781,7 @@ note: this is the location of the previous definition Compiling uniq_pairs.F... +Compiling transfor.F... uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) @@ -11769,8 +11802,9 @@ 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) -Compiling transfor.F... Compiling gencon.f... +Compiling derivat.F... +Compiling convert.f... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -11781,13 +11815,11 @@ 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -Compiling derivat.F... 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(4) -Compiling convert.f... Compiling test_calc2.f... Compiling screened_op.F... Compiling trobsa.F... @@ -11875,8 +11907,8 @@ Compiling ecp_t2_init1.f... Compiling ecp_t2_init2.F... Compiling ecp_t2_p0pow.F... -Compiling ecp_t2_p1pow.F... Compiling ecp_up_k.f... +Compiling ecp_t2_p1pow.F... Compiling ecp_local0.F... Compiling ecp_local1.F... Compiling ecp_local2.F... @@ -11915,8 +11947,8 @@ Compiling hnd_txyz.F... Compiling hnd_initd.F... Compiling hnd_d1emem.F... -Compiling hnd_stvintd.F... Compiling hnd_dderij.F... +Compiling hnd_stvintd.F... Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... Compiling hnd_ddtxyz.F... @@ -11926,8 +11958,8 @@ Compiling hnd_dd1emem.F... Compiling hnd_stvintdd.F... Compiling hnd_hlfd_ij.F... -Compiling hnd_deriaj.F... Compiling hnd_terminate.F... +Compiling hnd_deriaj.F... Compiling hnd_denxyz.F... Compiling hnd_elfder.F... Compiling hnd_giaoh01.F... @@ -12066,6 +12098,7 @@ Compiling int_rel_init.F... Compiling rel_input.F... Compiling modelpotential_input.F... +Compiling set_modelpotential_params.F... rel_input.F:80:64: 48 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) @@ -12074,12 +12107,12 @@ 80 | if(.not.rtdb_put(rtdb,'relativistic:clight',mt_dbl,1,clight)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling set_modelpotential_params.F... Compiling get_modelpotential_params.F... Compiling calc_modelpotential.F... Compiling rel_onel.F... Compiling rel_mpole.F... Compiling rel_pvp.F... +Compiling rel_pot.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -12088,7 +12121,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_pot.F... Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... @@ -12125,8 +12157,9 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in dk Compiling int_1edk_ga.F... -Compiling dk_input.F... +Compiling int_pxvp_ga.F... 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)) @@ -12135,8 +12168,8 @@ 110 | if (.not. rtdb_put(rtdb, 'doug_kroll:type', mt_int, 1, dk_type)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... +Compiling bas_create_uncont.F... int_1edk_ga.F:194:13: 194 | info = ga_cholesky('L',tempg_a,-1) @@ -12147,7 +12180,6 @@ 182 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling bas_create_uncont.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a int_1edk_ga.o dk_input.o dkdiv_energy.o int_pxvp_ga.o int_1edkso_ga.o bas_create_uncont.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a @@ -12183,8 +12215,8 @@ Compiling creded.F... Compiling square.F... Compiling tramad.F... -Compiling datoms.F... Compiling guess_mem.F... +Compiling datoms.F... Compiling starcd.F... Compiling writel.F... Compiling printbasis.F... @@ -12201,6 +12233,7 @@ Compiling scf_sym_adap.F... Compiling rhf_fock_2e.F... Compiling scf_lindep.F... +Compiling ga_atom_blk.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -12209,7 +12242,6 @@ 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ga_atom_blk.F... Compiling scf.F... Compiling scf_input.F... scf_input.F:52:60: @@ -12246,7 +12278,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling schwarz_init.F... Compiling vectors_inp.F... -Compiling int_1e_ga.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -12263,6 +12294,7 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling int_1e_ga.F... Compiling schwarz_pr.F... Compiling ga_orth_mos.F... Compiling schwarz_tidy.F... @@ -12272,6 +12304,23 @@ Compiling ga_cont_blk.F... Compiling mull_pop.F... Compiling matrix_exp.F... +mull_pop.F:162:44: + + 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) + | 2 +...... + 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +mull_pop.F:177:40: + + 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) + | 2 + 176 | do i = 1,nbf_at + 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling scf_pstat.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -12328,26 +12377,8 @@ 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling scf_pstat.F... -mull_pop.F:162:44: - - 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) - | 2 -...... - 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -mull_pop.F:177:40: - - 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) - | 2 - 176 | do i = 1,nbf_at - 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling schwarz_max.F... Compiling movecs_proj.F... -Compiling movecs_rotate.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -12356,6 +12387,7 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling movecs_rotate.F... Compiling movecs_molden.F... Compiling ao_fock_2e.F... Compiling movecs_lock.F... @@ -12424,6 +12456,7 @@ Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... +Compiling rohf.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -12520,7 +12553,6 @@ 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... Compiling rohf_nr_sol.F... rohf.F:135:14: @@ -12531,6 +12563,14 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling rohf_wrap.F... +rohf_wrap.F:209:58: + + 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 +...... + 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling rohf_canon.F... rohf_canon.F:90:17: @@ -12580,14 +12620,6 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_wrap.F:209:58: - - 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling rohf_k2cf.F... Compiling rohf_precon.F... Compiling rohf_shift.F... @@ -12596,6 +12628,8 @@ Compiling scf_get_info.F... Compiling rohf_hscale.F... Compiling fock_2e_file.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) @@ -12604,8 +12638,6 @@ 550 | $ MT_LOG, 1, okeep)) okeep = .false. | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling rohf_hxx.F... -Compiling rohf_fock.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -12770,9 +12802,6 @@ Compiling riscf_list.F... Compiling riscf_tidy.F... Compiling riscf_trans.F... -Compiling do_riscf.F... -Compiling riscf_dovecs.F... -Compiling rohf_scat.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -12781,7 +12810,13 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling do_riscf.F... +Compiling riscf_dovecs.F... +Compiling rohf_scat.F... Compiling uhf.F... +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -12822,8 +12857,8 @@ 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... +Compiling print_integ_list.F... +Compiling print_1eints.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -12912,9 +12947,6 @@ 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... riscf_square.F:75:57: @@ -13209,6 +13241,7 @@ Compiling rohf_hessv2_ext.F... Compiling rohf_hessv3_ext.F... Compiling uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... rohf_hessv3_ext.F:88:11: 88 | & g_movecs, @@ -13219,7 +13252,9 @@ 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... +Making all in fast uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -13230,11 +13265,7 @@ 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... -Making all in fast Compiling fock_2e_task.F... -Compiling xlm_poles.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... fock_2e_lab.F:1609:46: @@ -13258,11 +13289,18 @@ | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) Compiling fock_labscal.F... -Compiling cheby.F... Compiling fock_2e_c.F... Compiling fock_scale.F... -Compiling fastj.F... Compiling fock_densc.F... +Compiling schwarz_atom.F... +Compiling comp4_ext.F... +Compiling schwarz_sh.F... +Compiling int2e_file.F... +Compiling ao_replicated.F... +Compiling xlm_poles.F... +Compiling cheby.F... +Compiling fastj.F... +Compiling anlfit.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -13279,32 +13317,6 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling schwarz_atom.F... -Compiling comp4_ext.F... -Compiling schwarz_sh.F... -Compiling int2e_file.F... -Compiling anlfit.F... -fastj.F:541:41: - - 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit - | ^ -Warning: 'nx' is used uninitialized [-Wuninitialized] -fastj.F:503:19: - - 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr - | ^ -note: 'nx' declared here -fastj.F:541:41: - - 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit - | ^ -Warning: 'ny' is used uninitialized [-Wuninitialized] -fastj.F:503:23: - - 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr - | ^ -note: 'ny' declared here -Compiling ao_replicated.F... Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... @@ -13349,11 +13361,30 @@ 999 | n4=n5 | ^ note: 'n5' was declared here +fastj.F:541:41: + + 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit + | ^ +Warning: 'nx' is used uninitialized [-Wuninitialized] +fastj.F:503:19: + + 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr + | ^ +note: 'nx' declared here +fastj.F:541:41: + + 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit + | ^ +Warning: 'ny' is used uninitialized [-Wuninitialized] +fastj.F:503:23: + + 503 | integer k, nx, ny, nz, nnx, nny, nnz, jk, jjkk, ijk, ind, ptr + | ^ +note: 'ny' declared here Compiling pot_shell.F... Compiling fastj_direct.F... Compiling fastj_range.f... Compiling newfmm.F... -Compiling potential.F... newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -13370,6 +13401,7 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling potential.F... Compiling sint.F... sint.F:146:72: @@ -13391,17 +13423,9 @@ Making libraries in gradients Compiling gradients.F... Compiling grad_force.F... -Compiling grad1.F... Compiling scf_gradient.F... +Compiling grad1.F... Compiling grad_dens.F... -grad_force.F:252:63: - - 226 | if (.not. rtdb_get(rtdb,'slv:cosmo',mt_log,1,ocosmo)) then - | 2 -...... - 252 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling grad_inp.F... grad_inp.F:45:62: @@ -13412,6 +13436,14 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling ga_reorder.F... +grad_force.F:252:63: + + 226 | if (.not. rtdb_get(rtdb,'slv:cosmo',mt_log,1,ocosmo)) then + | 2 +...... + 252 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling grad2.F... Compiling grad_getdens.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgradients.lock @@ -13421,7 +13453,9 @@ Making libraries in moints Compiling atwtest.F... Compiling direct_mp2.F... +Compiling moints_1e.F... Compiling mointdriver.F... +Compiling moints_dbg.F... mointdriver.F:96:28: 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) @@ -13430,7 +13464,7 @@ 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling moints_1e.F... +Compiling moints_gsh1.F... direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -13439,11 +13473,11 @@ 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling moints_dbg.F... -Compiling moints_gsh1.F... Compiling moints_mem.F... Compiling moints_mp2.F... Compiling moints_stats.F... +Compiling moints_full.F... +Compiling sifs0.F... moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -13484,8 +13518,6 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling moints_full.F... -Compiling sifs0.F... Compiling sifs1.F... moints_full.F:886:42: @@ -13526,6 +13558,7 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling moints_cutil.c... Compiling moints_aodisk.F... +Compiling moints_2x.F... moints_aodisk.F:1719:22: 1719 | if (.not.(sprs_verify(llen,klen,itmp(1), @@ -13612,9 +13645,9 @@ 1660 | if (.not.(ao_ijverify( ilen, jlen, klen, llen, | 1 Warning: Type mismatch in argument 'ijmap' at (1); passed INTEGER(4) to INTEGER(2) -Compiling moints_2x.F... Compiling moints_6x.F... Compiling moints_semi.F... +Compiling moints_aux2.F... moints_semi.F:1255:33: 1184 | if (eaf_read(munit, faddr, t, rlen).ne.0) @@ -13647,7 +13680,6 @@ 1116 | call ga_put(g_epair,1,1,oj,oj,xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling moints_aux2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmoints.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmoints.a atwtest.o direct_mp2.o mointdriver.o moints_1e.o moints_dbg.o moints_gsh1.o moints_mem.o moints_mp2.o moints_stats.o moints_full.o sifs0.o sifs1.o moints_cutil.o moints_aodisk.o moints_2x.o moints_6x.o moints_semi.o moints_aux2.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmoints.a @@ -13667,6 +13699,15 @@ Compiling dft_inpana.F... Compiling dft_rdinput.F... 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(4)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -13723,6 +13764,7 @@ 928 | if (.not.rtdb_put(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling grid_inp.F... dft_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -13739,6 +13781,14 @@ 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +grid_inp.F:144:60: + + 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) + | 2 +...... + 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -13755,24 +13805,6 @@ 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -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(4)). -Compiling grid_inp.F... -grid_inp.F:144:60: - - 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) - | 2 -...... - 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling xc_inp.F... xc_inp.F:4094:55: @@ -13850,6 +13882,56 @@ Compiling dft_main0d.F... Compiling dft_scf.F... Compiling print_irrep_occp.F... +Compiling dft_fockbld.F... +Compiling dft_scfutil.F... +dft_fockbld.F:125:42: + + 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 125 | $ rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +dft_fockbld.F:392:39: + + 293 | if (.not.ga_duplicate(g_focks(1),g_cosmo,'cosmo')) + | 2 +...... + 392 | if(.not.ga_duplicate(g_vxc(1), g_vdim, 'dim:1')) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_fockbld.F:394:21: + + 195 | call ga_zero(g_fock) + | 2 +...... + 394 | call ga_zero(g_vdim) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_fockbld.F:397:34: + + 212 | Ecore = ga_ddot(g_dens(1), g_fock) + | 2 +...... + 397 | Edim = ga_ddot(g_dens(1), g_vdim) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_fockbld.F:646:27: + + 323 | call ga_dadd(1d0, g_dens(1), -1d0, g_dens(2), g_dens(1)) + | 2 +...... + 646 | call ga_dadd(1.d0, g_vdim, 1.d0, g_focks(1), g_focks(1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_fockbld.F:650:29: + + 300 | if (.not.ga_destroy(g_cosmo)) + | 2 +...... + 650 | if (.not. ga_destroy(g_vdim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -13866,7 +13948,6 @@ 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling dft_fockbld.F... dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -13971,56 +14052,6 @@ 2446 | 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) -dft_fockbld.F:125:42: - - 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 125 | $ rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -dft_fockbld.F:392:39: - - 293 | if (.not.ga_duplicate(g_focks(1),g_cosmo,'cosmo')) - | 2 -...... - 392 | if(.not.ga_duplicate(g_vxc(1), g_vdim, 'dim:1')) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dft_fockbld.F:394:21: - - 195 | call ga_zero(g_fock) - | 2 -...... - 394 | call ga_zero(g_vdim) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dft_fockbld.F:397:34: - - 212 | Ecore = ga_ddot(g_dens(1), g_fock) - | 2 -...... - 397 | Edim = ga_ddot(g_dens(1), g_vdim) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dft_fockbld.F:646:27: - - 323 | call ga_dadd(1d0, g_dens(1), -1d0, g_dens(2), g_dens(1)) - | 2 -...... - 646 | call ga_dadd(1.d0, g_vdim, 1.d0, g_focks(1), g_focks(1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dft_fockbld.F:650:29: - - 300 | if (.not.ga_destroy(g_cosmo)) - | 2 -...... - 650 | if (.not. ga_destroy(g_vdim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling dft_scfutil.F... -Compiling dft_symbr.F... dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -14034,9 +14065,11 @@ 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling dft_symbr.F... Compiling dft_pstat.F... Compiling fukui.F... Compiling dft_canorg.F... +Compiling dft_diagn.F... dft_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. @@ -14045,7 +14078,6 @@ 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling dft_diagn.F... Compiling dft_dump_info.F... Compiling dft_fant.F... Compiling dft_printinfo.F... @@ -14056,7 +14088,6 @@ | 1 Warning: Missing actual argument for argument '_formal_7' at (1) Compiling dft_frac_mo.F... -Compiling dft_nwmolden.F... dft_frac_mo.F:59:9: 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) @@ -14065,6 +14096,9 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling dft_nwmolden.F... +Compiling dft_spinflip.F... +Compiling dft_quickguess.F... dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -14073,12 +14107,13 @@ 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling dft_spinflip.F... -Compiling dft_quickguess.F... Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... Compiling dft_mxovl.F... +Compiling dft_mxspin_ovlp.F... +Compiling dft_s2_value.F... +Compiling dft_scfcvg.F... dft_densm.F:103:59: 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) @@ -14095,9 +14130,6 @@ 451 | if (.not. ga_duplicate(g_dens, g_tmp, 'ga_temp')) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_mxspin_ovlp.F... -Compiling dft_s2_value.F... -Compiling dft_scfcvg.F... Compiling diis_bld12.F... Compiling diis_bsolve.F... Compiling diis_core.F... @@ -14120,6 +14152,7 @@ Compiling dft_cscf.F... Compiling dft_cg_answer.F... Compiling dft_cg_info.F... +Compiling dft_cg_guess.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -14128,8 +14161,8 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling dft_cg_guess.F... Compiling dft_cg_solve.F... +Compiling dft_get_conv_info.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -14154,7 +14187,6 @@ 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_get_conv_info.F... Compiling dft_roks_energy.F... dft_cg_solve.F:120:11: @@ -14173,7 +14205,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling dft_roks_fock.F... -Compiling dft_roks_hessv_2e.F... dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -14214,6 +14245,8 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling dft_roks_hessv_2e.F... +Compiling dft_roks_hessv.F... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -14222,7 +14255,6 @@ 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... Compiling dft_roks_nr_solve.F... Compiling dft_roks_search_precond.F... @@ -14249,6 +14281,14 @@ 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(4)). dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -14298,14 +14338,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_gradients_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(4)). +Compiling vectors_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -14322,7 +14355,6 @@ 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) -Compiling vectors_so.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -14347,6 +14379,7 @@ Compiling diis_core_so.F... Compiling diis_hamwgt_so.F... Compiling diis_refvec_so.F... +Compiling movecs_anal_so.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -14411,7 +14444,6 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling movecs_anal_so.F... Compiling getv_coul.F... movecs_anal_so.F:464:49: @@ -14436,6 +14468,7 @@ Compiling getv_dftxc.F... Compiling sym_mo_adapt_so.F... Compiling sym_char_tab_so.F... +Compiling scf_sym_adap_so.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -14443,7 +14476,6 @@ 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... Compiling ga_orth_mos_so.F... @@ -14452,6 +14484,7 @@ Compiling grad_dens_so2.F... Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... +Compiling xc_exso.F... dft_frac_mo_so.F:59:9: 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) @@ -14460,7 +14493,6 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling xc_exso.F... Compiling getv_coul_cd.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_scf_so.o dft_densmso.o dft_mxovlso.o grad_force_so.o dft_gradients_so.o vectors_so.o grad_dens_so.o grad1_so.o diis_driver_so.o diis_bsolve_so.o diis_bld12_so.o diis_core_so.o diis_hamwgt_so.o diis_refvec_so.o movecs_anal_so.o getv_coul.o getv_exch0.o getv_exchX.o getv_exchY.o getv_exchZ.o getv_dftxc.o sym_mo_adapt_so.o sym_char_tab_so.o scf_sym_adap_so.o sym_mo_ap_op_so.o sym_op_clsfy_so.o ga_orth_mos_so.o ga_orthog_so.o sym_op_cname_so.o grad_dens_so2.o dft_scf_utils_so.o dft_frac_mo_so.o xc_exso.o getv_coul_cd.o @@ -14469,6 +14501,7 @@ Compiling dft_3cincor.F... Compiling dft_mem3c.F... Compiling dft_fitcd.F... +Compiling dft_fitvc.F... dft_fitcd.F:93:33: 91 | call ycopy(nbf_cd*nfit, Tvec, 1, dbl_mb(iTvec), 1) @@ -14485,7 +14518,6 @@ 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... @@ -14504,13 +14536,6 @@ Compiling xc_chkdispauto.F... 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] - 499 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ -2ndDerivB97.c:499:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] - 499 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ xc_util.F:368:55: 363 | xc_getxcfac=rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, @@ -14527,7 +14552,18 @@ 463 | if (.not.rtdb_put(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +2ndDerivB97.c: In function 'dft_xckernel_cb97_': +2ndDerivB97.c:499:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] + 499 | double Gec_a0=0.0,Gec_b0=0.0; + | ^~~~~~ +2ndDerivB97.c:499:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] + 499 | double Gec_a0=0.0,Gec_b0=0.0; + | ^~~~~~ Compiling xc_eval_basis.F... +Compiling a_dist.F... +Compiling eumac.F... +Compiling qdist.F... +Compiling scat_mat.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -14536,10 +14572,6 @@ 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... Compiling setACmat.F... Compiling xc_becke88.F... Compiling xc_dirac.F... @@ -14604,8 +14636,8 @@ Compiling xc_kop.F... Compiling xc_bc95.F... Compiling xc_xm05.F... -Compiling xc_cm05.F... Compiling xc_xpw6.F... +Compiling xc_cm05.F... Compiling xc_xvs98.F... Compiling xc_cvs98.F... Compiling xc_xm06.F... @@ -14699,6 +14731,7 @@ 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 @@ -14720,9 +14753,9 @@ 492 | call dfill(mbf_ao*mbf_ao,0,dbl_mb(k_fock_fde),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling sca_lab_mat.F... Compiling dft_utilmap.F... Compiling dft_genutils.F... +Compiling dft_cholinv.F... dft_genutils.F:45:72: 45 | $ call errquit (pname//"n1 must equal n2") @@ -14749,7 +14782,6 @@ 134 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dft_cholinv.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a ga_chol.o ga_inverse.o ga_chol_seq.o ga_inv_seq.o dft_invio.o dft_print_mats.o dft_save_mats.o dft_gather.o dft_header.o dft_mpole.o dft_scatter.o dft_tstamp.o dft_pstrace.o get_col.o movecs_log.o nbf_to_mbf.o dft_frozemb.o dft_frozemb_fde.o int_1e_fde.o sca_lab_mat.o dft_utilmap.o dft_genutils.o dft_cholinv.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -14795,6 +14827,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling grid_setang.F... Compiling grid_invariant.F... +Compiling grid_list.F... grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -14811,10 +14844,8 @@ 151 | call ycopy(9,0d0,0,qrot, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling grid_list.F... Compiling grid_setspac_params.F... Compiling grid_acc_def.F... -Compiling grid_memory.F... grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -14831,6 +14862,7 @@ 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling grid_memory.F... Compiling grid_update_rtdb.F... Compiling grid_tasks.F... grid_update_rtdb.F:33:66: @@ -14878,6 +14910,7 @@ Compiling grid_bucket.F... Compiling grid_utils.F... Compiling grid_sympts.F... +Compiling grid_qpts.F... grid_sympts.F:146:17: 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) @@ -14886,10 +14919,8 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling grid_qpts.F... Compiling grid_quadv0.F... Compiling grid_quadv0a.F... -Compiling grid_quadv0b.F... grid_quadv0.F:463:72: 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) @@ -14919,6 +14950,16 @@ 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_quadv0b.F... +Compiling grid_quadvc.F... +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -14983,15 +15024,6 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling grid_quadvc.F... Compiling grid_file.F... Compiling grid_eaf.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock @@ -15039,6 +15071,8 @@ Compiling dftg_gridpart.F... Compiling dftg_gridv0a.F... Compiling dftg_gridv0.F... +Compiling dftg_gridv0b.F... +Compiling dftg_griddo.F... dftg_gridv0a.F:147:56: 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) @@ -15070,7 +15104,6 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) -Compiling dftg_gridv0b.F... dftg_gridv0b.F:332:22: 294 | & natoms, 1,1,1, @@ -15087,10 +15120,10 @@ 574 | & curatoms, ncuratoms, 1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling dftg_griddo.F... Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... +Compiling dint_block_j.F... dftg_grad2.F:35:45: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, @@ -15116,7 +15149,6 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) -Compiling dint_block_j.F... Compiling j_nucder_gen.F... j_nucder_gen.F:21:55: @@ -15141,6 +15173,7 @@ Compiling tddft_energy.F... Compiling tddft_input.F... Compiling tddft_init.F... +Compiling tddft_memory.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -15245,7 +15278,6 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_memory.F... Compiling tddft_iguess.F... tddft_iguess.F:172:64: @@ -15257,8 +15289,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling tddft_dump.F... Compiling tddft_davidson.F... -Compiling tddft_transfm.F... -Compiling tddft_contract.F... tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -15267,11 +15297,15 @@ 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(4)). +Compiling tddft_transfm.F... +Compiling tddft_contract.F... Compiling tddft_epsilon.F... Compiling tddft_subspace.F... Compiling tddft_diagon.F... Compiling tddft_residual.F... Compiling tddft_analysis.F... +Compiling tddft_dftinit.F... +Compiling tddft_finalize.F... tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -15304,8 +15338,6 @@ 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_dftinit.F... -Compiling tddft_finalize.F... Compiling tddft_schmidt.F... Compiling tddft_fold.F... Compiling tddft_bdtensor.F... @@ -15325,6 +15357,8 @@ Compiling tddft_s2.F... Compiling tddft_simpleso.F... Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... +Compiling tddft_dipole.F... tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -15341,7 +15375,6 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling tddft_lanczos_tda.F... tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -15358,7 +15391,6 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling tddft_dipole.F... Compiling tddft_prod_v.F... tddft_prod_v.F:161:51: @@ -15385,30 +15417,7 @@ 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)) - | 2 -...... - 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -tddft_gradient.F:475:61: - - 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 2 -...... - 475 | if (.not. rtdb_put(rtdb,'dft:converged', mt_log, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -tddft_gradient.F:486:49: - - 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_grad_finalize.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -15441,8 +15450,31 @@ 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_finalize.F... Compiling tddft_grad_print_info.F... +tddft_gradient.F:154:55: + + 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 2 +...... + 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +tddft_gradient.F:475:61: + + 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) + | 2 +...... + 475 | if (.not. rtdb_put(rtdb,'dft:converged', mt_log, 1, .false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +tddft_gradient.F:486:49: + + 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 2 +...... + 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_ints.F... Compiling tddft_grad_print_header.F... Compiling tddft_grad_e.F... @@ -15469,6 +15501,8 @@ Compiling tddft_grad_solve.F... Compiling tddft_grad_epsilon.F... Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -15477,11 +15511,10 @@ 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... Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... +Compiling tddft_grad_get_dens.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -15490,7 +15523,6 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... Compiling tddft_grad_grad_1e.F... tddft_grad_compute_g.F:823:42: @@ -15551,6 +15583,23 @@ Compiling dft_zora_utils.F... Compiling dft_zora_utils_so.F... Compiling dft_zora_rhos.F... +Compiling dft_zora_rhos_so.F... +dft_zora_rhos_so.F:746:15: + + 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) + | 2 +...... + 746 | & dbl_mb(k_efcc))) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_zora_rhos_so.F:851:49: + + 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -15622,24 +15671,7 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(4)). -Compiling dft_zora_rhos_so.F... Compiling gridNuclearPotential.F... -dft_zora_rhos_so.F:746:15: - - 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) - | 2 -...... - 746 | & dbl_mb(k_efcc))) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dft_zora_rhos_so.F:851:49: - - 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling gridHartreePotential.F... Compiling gridQpqPotential.F... Compiling grid_moments.F... @@ -15650,6 +15682,15 @@ Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... Compiling calc_zora_NMRCS_SR.F... +Compiling dft_zora_EPR.F... +dft_zora_EPR.F:47:32: + + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_zora_NMR.F:1086:37: 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis @@ -15666,17 +15707,11 @@ 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling dft_zora_EPR.F... -dft_zora_EPR.F:47:32: - - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling dft_zora_EPR-NMR_tools.F... Compiling zora_getv_EPR.F... +Compiling calc_zora_EPR.F... +Compiling dft_zora_Hyperfine.F... +Compiling zora_getv_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) @@ -15693,9 +15728,7 @@ 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_EPR.F... -Compiling dft_zora_Hyperfine.F... -Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -15712,7 +15745,6 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... Compiling zora_getv_so.F... Compiling calc_EFG.F... @@ -15728,6 +15760,7 @@ Compiling dft_vspec.F... Compiling dft_vspec_so.F... Compiling dft_xps.F... +Compiling dft_polfromsos.F... dft_vspec.F:108:57: 75 | if (.not. rtdb_get(rtdb,'dft:write_vspec',mt_log,1,write_vspec)) @@ -15736,7 +15769,6 @@ 108 | if (.not. rtdb_get(rtdb,'dft:nexcite_win',mt_int,1,nexcite_win)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling dft_polfromsos.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_vspec.o dft_vspec_so.o dft_xps.o dft_polfromsos.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -15754,6 +15786,7 @@ Compiling convert_d2z.F... Compiling convert_z2d.F... Compiling pack_buffer2ga.F... +Compiling pack_ga2buffer.F... pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -15762,8 +15795,6 @@ 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling pack_ga2buffer.F... -Compiling matutils.F... pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -15772,7 +15803,9 @@ 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling matutils.F... Compiling dmat_io.F... +Compiling zmat_diag.F... dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -15783,8 +15816,8 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling zmat_diag.F... Compiling zmat_inv.F... +Compiling zmat_checksum.F... zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -15795,6 +15828,12 @@ 62 | $ call errquit (pname//"size of ainv must match size of a") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_checksum.F:44:72: + + 44 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling zmat_spectral_range.F... zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -15815,6 +15854,13 @@ 701 | $ call errquit (pname//"size of evecs must match size of mat") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_spectral_range.F:55:72: + + 55 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling zmat_max_abs_elem.F... +Compiling zmat_compare.F... matutils.F:458:72: 458 | $ call errquit (pname//"n1 must equal n2") @@ -15863,25 +15909,11 @@ 920 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_14' at (1) -Compiling zmat_checksum.F... -zmat_checksum.F:44:72: - - 44 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling zmat_spectral_range.F... -zmat_spectral_range.F:55:72: - - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling zmat_max_abs_elem.F... zmat_max_abs_elem.F:47:72: 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling zmat_compare.F... Compiling elem_compare.F... Compiling calc_array_partitioning.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock @@ -15892,6 +15924,7 @@ Compiling rt_tddft_header.F... Compiling rt_tddft_output.F... Compiling rt_tddft_calc.F... +Compiling rt_tddft_movecs_gs.F... rt_tddft_calc.F:363:31: 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) @@ -15900,6 +15933,8 @@ 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... +Compiling rt_tddft_moocc.F... rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -15965,12 +16000,6 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_movecs_gs.F... -Compiling rt_tddft_movecs_import.F... -Compiling rt_tddft_moocc.F... -Compiling rt_tddft_atpoint.F... -Compiling rt_tddft_snapshot.F... -Compiling rt_tddft_geom_mask.F... rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -16001,6 +16030,9 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +Compiling rt_tddft_atpoint.F... +Compiling rt_tddft_snapshot.F... +Compiling rt_tddft_geom_mask.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -16087,6 +16119,8 @@ Compiling rt_tddft_checkpoint.F... Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... +Compiling rt_tddft_zdens_tot_movecs.F... +Compiling rt_tddft_restart.F... rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -16115,8 +16149,22 @@ 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_zdens_tot_movecs.F... -Compiling rt_tddft_restart.F... +rt_tddft_restart.F:240:29: + + 237 | call ga_brdcst(100001, it_in, msglen, 0) + | 2 +...... + 240 | call ga_brdcst(100002, tt_in, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +rt_tddft_restart.F:284:31: + + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + | 2 +...... + 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). Compiling rt_tddft_mocap.F... rt_tddft_project.F:221:72: @@ -16138,24 +16186,7 @@ 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) -rt_tddft_restart.F:240:29: - - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -rt_tddft_restart.F:284:31: - - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 -...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). Compiling rt_tddft_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) @@ -16164,6 +16195,7 @@ 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: @@ -16205,6 +16237,7 @@ Compiling rt_tddft_input_put_defaults.F... Compiling rt_tddft_input_field.F... Compiling rt_tddft_input_print.F... +Compiling rt_tddft_input_excite.F... rt_tddft_input_put_defaults.F:110:20: 63 | $ mt_log,1,.true.)) @@ -16223,9 +16256,13 @@ 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_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) rt_tddft_input_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) @@ -16234,12 +16271,8 @@ 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -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_mocap.F... +Compiling rt_tddft_input_spatialcap.F... rt_tddft_input_mocap.F:120:61: 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) @@ -16248,7 +16281,6 @@ 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling rt_tddft_input_spatialcap.F... rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -16316,12 +16348,12 @@ 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling rt_tddft_init_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... Compiling rt_tddft_clean.F... rt_tddft_init_common.F:79:22: @@ -16368,6 +16400,7 @@ Compiling exp_diag.F... Compiling exp_pseries.F... Compiling prop_euler.F... +Compiling prop_magnus_exp_bch.F... exp_diag.F:66:72: 66 | $ call errquit (pname//"n1 must equal n2") @@ -16378,7 +16411,6 @@ 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -Compiling prop_magnus_exp_bch.F... Compiling prop_magnus_exp_bch_scaled.F... Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... @@ -16487,12 +16519,14 @@ Compiling x2c_getw_efg_scalar.F... Compiling x2c_getw_moment_scalar.F... Compiling calc_x2c_1e_scalar_ga.F... -Compiling calc_x2c_efg_scalar.F... calc_x2c_1e_scalar_ga.F:688:13: 688 | info = ga_cholesky('L', g_m, -1) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling calc_x2c_efg_scalar.F... +Compiling calc_x2c_moment_scalar.F... +Compiling calc_x2c_wefg_scalar.F... calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -16533,8 +16567,6 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling calc_x2c_moment_scalar.F... -Compiling calc_x2c_wefg_scalar.F... Compiling calc_x2c_wmoment_scalar.F... Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... @@ -16556,6 +16588,7 @@ Compiling rimp2_v_e2.F... Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... +Compiling xf3ci_step12.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -16564,7 +16597,6 @@ 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... Compiling xform_3cints.F... Compiling occ_ranges.F... @@ -16634,6 +16666,8 @@ Compiling stpr_locate.f... Compiling stpr_matout.f... Compiling stpr_mgeom.f... +Compiling stpr_mkstep.F... +Compiling stpr_mktri.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -16650,8 +16684,6 @@ 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(4)). -Compiling stpr_mkstep.F... -Compiling stpr_mktri.f... Compiling stpr_output.F... Compiling stpr_place.F... Compiling stpr_pmat.f... @@ -16671,6 +16703,7 @@ Compiling stpr_walk.F... Compiling stpr_datestp.f... Compiling distang.F... +Compiling stpr_gh_at.F... stpr_walk.F:176:14: 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) @@ -16679,8 +16712,8 @@ 176 | $ okeepgeom)) okeepgeom = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -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) @@ -16694,7 +16727,6 @@ 371 | & rank_hess,dbl_mb(k_gradm))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling stpr_filenames.F... Compiling stepper_inp.F... Compiling stpr_partit.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libstepper.lock @@ -16705,22 +16737,6 @@ Compiling opt_drv.F... Compiling oniom.F... Compiling lbfgs.F... -oniom.F:186:11: - - 88 | $ usesymmol)) usesymmol=.false. - | 2 -...... - 186 | $ model_nat)) call errquit('oniom: model_nat?',0, RTDB_ERR) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -oniom.F:598:54: - - 120 | $ int_mb(k_actlist))) call errquit - | 2 -...... - 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling lbfgs-b.F... lbfgs-b.F:4127:50: @@ -16799,6 +16815,36 @@ 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +oniom.F:186:11: + + 88 | $ usesymmol)) usesymmol=.false. + | 2 +...... + 186 | $ model_nat)) call errquit('oniom: model_nat?',0, RTDB_ERR) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +oniom.F:598:54: + + 120 | $ int_mb(k_actlist))) call errquit + | 2 +...... + 598 | if (.not. rtdb_put(rtdb,'oniom:energy',mt_dbl,1,energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +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(4)). +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) @@ -16838,20 +16884,6 @@ 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(4)/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(4)). -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: @@ -17011,6 +17043,7 @@ Compiling neb_input.F... Compiling neb_drv.F... Compiling neb_utils.F... +Compiling bead_list.F... neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -17043,7 +17076,6 @@ 863 | if (.not.rtdb_get(rtdb,'neb:hasmiddle',mt_log,1,hasmiddle)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling bead_list.F... bead_list.F:1449:59: 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) @@ -17105,6 +17137,7 @@ 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)) @@ -17129,7 +17162,6 @@ 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(4)/LOGICAL(4)). -Compiling cphf_solve2.F... cphf_solve2.F:166:11: 159 | $ lshift)) lshift=0.0 @@ -17147,6 +17179,22 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). 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(4)). +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(4)/LOGICAL(4)). Compiling cphf_solve4.F... cphf_solve4.F:153:11: @@ -17164,22 +17212,6 @@ 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(4)/LOGICAL(4)). -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(4)). -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(4)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcphf.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcphf.a cphf.o cphf_poliz.o cphf_solve.o cphf_solve2.o cphf_solve3.o cphf_solve4.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcphf.a @@ -17189,7 +17221,6 @@ Compiling ccden_interm2.F... Compiling ccden_1pdm.F... Compiling ccsd_driver.F... -Compiling ccsd_sortmo.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -17206,6 +17237,7 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling ccsd_sortmo.F... Compiling geaxpy.F... Compiling ccden_2pdma.F... Compiling ccden_2pdmb.F... @@ -17258,6 +17290,8 @@ Compiling ccsd_trpdrv_omp.F... Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... +Compiling ccsd.F... +Compiling ccsd_aux.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -17393,8 +17427,6 @@ 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: @@ -17405,7 +17437,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling ccsd_iterdrv2.F... -Compiling ccsd_mktask.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -17422,6 +17453,7 @@ 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling ccsd_mktask.F... Compiling ccsd_mkt2.F... Compiling ccsd_pdiis.F... Compiling ccsd_trpmo.F... @@ -17438,7 +17470,6 @@ Compiling cputime.F... Compiling rddcom.F... Compiling ccsd_input.F... -Compiling ccsd_graddrv.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -17503,6 +17534,7 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... @@ -17551,7 +17583,6 @@ Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... -Compiling vib_intense.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -17560,6 +17591,7 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling vib_intense.F... Compiling vib_istep.F... vib_istep.F:252:33: @@ -17572,6 +17604,7 @@ Compiling vib_thermo.F... Compiling vib_phonon.F... Compiling vib_zone_input.F... +Compiling vib_input.F... vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -17580,6 +17613,14 @@ 138 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +vib_input.F:70:51: + + 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) + | 2 +...... + 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -17601,15 +17642,6 @@ 156 | > hess,dbl_mb(hessadjust(1))) | 1 Warning: Type mismatch in argument 'w1' at (1); passed COMPLEX(8) to REAL(8) -Compiling vib_input.F... -vib_input.F:70:51: - - 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) - | 2 -...... - 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling vib_callg.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libvib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libvib.a vib_bcalc.o vib_bend.o vib_bstr.o vib_cebdab.o vib_chkhess.o vib_clean.o vib_cross.o vib_dsquar.o vib_dtrngl.o vib_eckart.o vib_gtors.o vib_hmass.o vib_libe.o vib_nmass.o vib_prdata.o vib_prntpd.o vib_rdinp.o vib_setup.o vib_tors.o vib_transp.o vib_vib.o vib_wmatrix.o vib_wrtfreq.o vib_zmatin.o vib_intense.o vib_istep.o vib_thermo.o vib_phonon.o vib_zone_input.o vib_input.o vib_callg.o @@ -17619,6 +17651,15 @@ Compiling mcscf.F... Compiling mcscf_b.F... Compiling mcscf_aux.F... +Compiling mcscf_ci.F... +mcscf_ci.F:158:59: + + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 +...... + 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -17651,6 +17692,7 @@ 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(4)/LOGICAL(4)). +Compiling mcscf_etr.F... mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -17723,21 +17765,8 @@ 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling mcscf_ci.F... -mcscf_ci.F:158:59: - - 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) - | 2 -...... - 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mcscf_etr.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... -Compiling mcscf_hdiag.F... -Compiling mcscf_ohv.F... -Compiling mcscf_ohv1e.F... mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -17746,6 +17775,9 @@ 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling mcscf_hdiag.F... +Compiling mcscf_ohv.F... +Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... @@ -17838,11 +17870,6 @@ Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.F... -pre_links.F:251:9: - - 251 | if(pre_protein(cseq(1,i))) goto 14 - | 1 -Warning: Missing actual argument for argument '_formal_15' at (1) pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -17893,6 +17920,11 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pre_links.F:251:9: + + 251 | if(pre_protein(cseq(1,i))) goto 14 + | 1 +Warning: Missing actual argument for argument '_formal_15' at (1) Compiling pre_master.F... Compiling pre_merge.F... Compiling pre_misfit.F... @@ -17930,7 +17962,6 @@ 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 @@ -17971,13 +18002,14 @@ 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... @@ -18120,27 +18152,10 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Making all in dft -Compiling xc_d2expl.F... Compiling hess_anal.F... Compiling hess_init.F... -hess_init.F:203:57: - - 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) - | 2 -...... - 203 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hess_init.F:244:55: - - 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) - | 2 -...... - 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling xc_cpks_coeff.F... Compiling hess_energyinit.F... +Compiling xc_d2expl.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -18165,9 +18180,23 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +hess_init.F:203:57: + + 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) + | 2 +...... + 203 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +hess_init.F:244:55: + + 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) + | 2 +...... + 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hess_check.F... -Compiling xc_exit_index.F... -Compiling xc_init_index.F... hess_check.F:53:57: 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) @@ -18176,29 +18205,13 @@ 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling xc_nucder_gen.F... Compiling nucdd_cont.F... -xc_nucder_gen.F:26:43: - - 26 | , g_dens, nactive, oactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-3 and scalar) -xc_nucder_gen.F:53:38: - - 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) Compiling nucdd_calc.F... -Compiling dft_3dacc.F... Compiling oned_calc.F... Compiling onedd_cont.F... Compiling get_wdens.F... Compiling onedd_calc.F... Compiling hess_dipder.F... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o -ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a Compiling twodd_cont.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... @@ -18219,7 +18232,25 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling shell_fock_build_cam.F... +Compiling xc_cpks_coeff.F... +Compiling xc_exit_index.F... +Compiling xc_init_index.F... +Compiling xc_nucder_gen.F... +xc_nucder_gen.F:26:43: + + 26 | , g_dens, nactive, oactive, hess, 0, 2) + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-3 and scalar) +xc_nucder_gen.F:53:38: + + 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) Compiling hess_cphf.F... +Compiling dft_3dacc.F... +Compiling hess_pxfy.F... +Compiling hess_sxsy.F... +Compiling sx_dra.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -18228,9 +18259,6 @@ 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(4)/LOGICAL(4)). -Compiling hess_pxfy.F... -Compiling hess_sxsy.F... -Compiling sx_dra.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -18243,6 +18271,10 @@ Compiling hess_restart.F... Compiling hess_hssout.F... Compiling hess_print.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o +ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libhessian.a Compiling hess_tidy.F... Compiling uhf_fock_setup.F... hess_tidy.F:77:59: @@ -18360,6 +18392,7 @@ Compiling davids.F... Compiling sigma.F... Compiling conf.F... +Compiling ci.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -18421,7 +18454,6 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(4) -Compiling ci.F... Compiling initci.F... Compiling rdhead.F... Compiling load.F... @@ -18452,7 +18484,6 @@ Compiling oeq.f... Compiling selci_select.F... Compiling selci.F... -Compiling ptidy.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -18469,6 +18500,7 @@ 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ptidy.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -18543,6 +18575,7 @@ Compiling mpdele.F... Compiling stool.F... Compiling restk.F... +Compiling restin.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -18575,7 +18608,6 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling restin.F... Compiling orbanal.F... Compiling selci_hpp.F... Compiling mxma.f... @@ -18587,6 +18619,7 @@ Compiling dplot.F... Compiling get_grid.F... Compiling create_contour.F... +Compiling dmat.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -18595,10 +18628,10 @@ 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling dmat.F... Compiling errmem.F... Compiling get_dens.F... Compiling dplot_input.F... +Compiling get_charges.F... dplot_input.F:299:58: 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -18607,10 +18640,10 @@ 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling get_charges.F... 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 @@ -18619,8 +18652,8 @@ 86 | & 1,sigma)) sigma=0.025d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ao_rdm_read.F... Compiling get_transden.F... +Compiling get_diffden.F... get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -18668,7 +18701,6 @@ 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) @@ -18724,6 +18756,7 @@ Compiling mp2_grad.F... Compiling mp2_energy.F... Compiling mp2_grad_doit.F... +Compiling mp2_make_cphf_rhs.F... mp2_grad.F:44:54: 37 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -18740,6 +18773,7 @@ 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling mp2_make_tot_dens.F... mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -18764,12 +18798,11 @@ 647 | if(.not. rtdb_put(rtdb,'mp2:correlation energy',mt_dbl,1,e2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling mp2_make_cphf_rhs.F... -Compiling mp2_make_tot_dens.F... Compiling mp2_make_tot_wdens.F... Compiling mp2_make_dip_mom.F... Compiling mp2_pstat.F... Compiling mp2_input.F... +Compiling mp2_make_piy.F... mp2_input.F:126:56: 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) @@ -18778,7 +18811,6 @@ 126 | if (.not. rtdb_put(rtdb, 'mp2:scs', mt_log, 1, .true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling mp2_make_piy.F... Compiling mp2_make_nos.F... Compiling mp2_back_transform.F... Compiling mp2_read_tiajb.F... @@ -18792,6 +18824,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling mp2_wijab_uhf.F... +Compiling mp2_lai_uhf.F... mp2_wijab_uhf.F:102:55: 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -18800,26 +18833,24 @@ 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(4)). -mp2_back_transform.F:377:55: +mp2_lai_uhf.F:84:55: - 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling mp2_lai_uhf.F... -mp2_lai_uhf.F:84:55: +mp2_back_transform.F:377:55: - 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling mp2_lai_fock_uhf.F... Compiling mp2_memory.F... -Compiling mp2_make_tuhf.F... mp2_memory.F:242:24: 79 | call ga_igop(543, nnbf_sparse, 1, '+') @@ -18828,6 +18859,7 @@ 242 | call ga_igop(542, max_file, 1, 'max') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling mp2_make_tuhf.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmp2.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmp2.a mp2_grad.o mp2_energy.o mp2_grad_doit.o mp2_make_cphf_rhs.o mp2_make_tot_dens.o mp2_make_tot_wdens.o mp2_make_dip_mom.o mp2_pstat.o mp2_input.o mp2_make_piy.o mp2_make_nos.o mp2_back_transform.o mp2_read_tiajb.o mp2_pijab_uhf.o mp2_wijab_uhf.o mp2_lai_uhf.o mp2_lai_fock_uhf.o mp2_memory.o mp2_make_tuhf.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmp2.a @@ -18836,6 +18868,7 @@ Compiling qhop_setup.F... Compiling qhop_asite.F... Compiling qhop_dsite.F... +Compiling qhop_prob.F... qhop_setup.F:357:39-48: 357 | read(lfnhdb,1005) (zpef(numpar+1,i),i=1,6) @@ -18846,8 +18879,8 @@ 434 | write(lfntop,1005)(zpef(i,m),m=1,6) | 1 2 Warning: Array reference at (1) out of bounds (6 > 3) in loop beginning at (2) -Compiling qhop_prob.F... Compiling qhop_init.F... +Compiling qhop_pindex.F... qhop_init.F:185:35-44: 185 | read(lfntop,1005) (zpef(ipar,i),i=1,6) @@ -18866,7 +18899,6 @@ 88 | call ga_brdcst(hop_06,dbl_mb(i_racs),2*mxar*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling qhop_pindex.F... Compiling qhop_final.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqhop.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqhop.a qhop_setup.o qhop_asite.o qhop_dsite.o qhop_prob.o qhop_init.o qhop_pindex.o qhop_final.o @@ -18876,6 +18908,7 @@ Compiling hnd_efgmap.F... Compiling hnd_efgmap_z4.F... Compiling hnd_elfmap.F... +Compiling hnd_elpmap.F... hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -18907,6 +18940,14 @@ 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)) + | 2 +...... + 147 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -18947,19 +18988,9 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hnd_elpmap.F... Compiling hnd_eldmap.F... -hnd_elpmap.F:147:35: - - 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 147 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling hnd_elpiso.F... Compiling hnd_spind.F... -Compiling hnd_elfcon.F... hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -18968,18 +18999,11 @@ 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)) - | 2 -...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -18996,6 +19020,14 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +hnd_mtpole.F:485:60: + + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 +...... + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -19026,6 +19058,7 @@ Compiling hnd_prp_vec_read.F... Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... +Compiling giaofock.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -19042,7 +19075,6 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling giaofock.F... Compiling hnd_giaox.F... Compiling hnd_hyperfine_zora.F... hnd_giaox.F:287:64: @@ -19061,6 +19093,7 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_gshift_zora.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -19085,8 +19118,9 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -19111,6 +19145,16 @@ 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_diag.F... +Compiling hnd_spinspin.F... +hnd_spinspin.F:318:54: + + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 +...... + 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -19159,24 +19203,13 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling int_giao_1ega.F... -Compiling giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... -hnd_spinspin.F:318:54: - - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 -...... - 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling hnd_sdfc.F... Compiling hnd_psoten.F... Compiling hnd_dsoten.F... Compiling prop_atom.F... Compiling aoresponse_driver.F... Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -19201,7 +19234,6 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling int_mpole_1ega.F... Compiling aoresponse.F... aoresponse.F:636:58: @@ -19222,7 +19254,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling aor_write_roadata.F... Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -19231,6 +19262,7 @@ 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling fiao_f1_movecs.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -19265,6 +19297,7 @@ 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.)) @@ -19273,8 +19306,6 @@ 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -19283,6 +19314,7 @@ 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(4)/LOGICAL(4)). +Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... @@ -19308,6 +19340,15 @@ Compiling giao_b1_movecs_tools.F... Compiling aor_r1_beta_anl_tools.F... Compiling task_raman.F... +Compiling raman_input.F... +raman_input.F:93:58: + + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 +...... + 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -19316,6 +19357,8 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling raman.F... +Compiling waimfile.F... task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -19332,17 +19375,7 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling raman_input.F... -raman_input.F:93:58: - - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 -...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling raman.F... -Compiling waimfile.F... +Compiling hnd_eldmap_grid.F... waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -19351,7 +19384,15 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling hnd_eldmap_grid.F... +hnd_eldmap_grid.F:111:35: + + 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 111 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling prop_moldenfile.F... raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -19368,15 +19409,6 @@ 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -hnd_eldmap_grid.F:111:35: - - 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 111 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling prop_moldenfile.F... Compiling prop_grid.F... prop_grid.F:38:55: @@ -19396,6 +19428,7 @@ Compiling mnsol_interface.F... Compiling mnsol.F... Compiling solv_data.F... +Compiling cosmo_smd_output.F... mnsol_interface.F:62:58: 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) @@ -19464,12 +19497,12 @@ 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) -Compiling cosmo_smd_output.F... Compiling cosmo_vem_output.F... Compiling cosmo_lebedev.F... Compiling cosmo_fibonacci.F... Compiling cosmo_input.F... Compiling cosmo_initialize.F... +Compiling cosmo_tidy.F... cosmo_input.F:181:51: 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19478,6 +19511,15 @@ 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling cosmo_def_radii.F... +cosmo_def_radii.F:271:52: + + 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -19510,18 +19552,7 @@ 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cosmo_tidy.F... -Compiling cosmo_def_radii.F... -cosmo_def_radii.F:271:52: - - 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling cosmo_charges.F... -Compiling grad_hnd_cos.F... cosmo_charges.F:102:55: 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -19530,6 +19561,8 @@ 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(4)). +Compiling grad_hnd_cos.F... +Compiling hnd_cosmo_lib.F... grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -19538,7 +19571,6 @@ 197 | $ int_mb(k_efciat))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... hnd_cosmo_lib.F:897:55: @@ -19607,6 +19639,7 @@ Compiling nwpw_input.F... Compiling nwpw_default.F... Compiling nwpw_vectors_input.F... +Making all in nwpwlib nwpw_default.F:165:54: 151 | > frac_coord) @@ -19671,7 +19704,6 @@ 1784 | if (.not.rtdb_get(rtdb,'nwpw:nuterms',mt_int,1,nuterms)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Making all in nwpwlib Making all in Parallel Compiling Parallel.F... Compiling Parallel-mpi.F... @@ -20102,6 +20134,19 @@ Compiling D3dB-new.F... Compiling D3dBs-new.F... 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] + 137 | int start,direction; + | ^~~~~~~~~ +hilbert.c: In function 'hilbert_dir': +hilbert.c:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] + 280 | return direction; + | ^~~~~~~~~ +hilbert.c:162:9: note: 'direction' was declared here + 162 | int direction,parent_direction, + | ^~~~~~~~~ +Compiling hcurve.c... D3dBs-new.F:41:62: 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) @@ -20188,11 +20233,7 @@ 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -Compiling hilbert.c... -hilbert.c: In function 'hilbert2d': -hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] - 137 | int start,direction; - | ^~~~~~~~~ +Compiling olist.c... D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -20279,15 +20320,6 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -hilbert.c: In function 'hilbert_dir': -hilbert.c:280:11: warning: 'direction' may be used uninitialized [-Wmaybe-uninitialized] - 280 | return direction; - | ^~~~~~~~~ -hilbert.c:162:9: note: 'direction' was declared here - 162 | int direction,parent_direction, - | ^~~~~~~~~ -Compiling hcurve.c... -Compiling olist.c... Compiling trans.F... Compiling D3dB_pfft.F... D3dB_pfft.F:4018:35: @@ -20428,6 +20460,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). Compiling D3dB-mpi.F... +Compiling D3dBs-mpi.F... D3dB-mpi.F:502:27: 502 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), @@ -20562,7 +20595,6 @@ 7037 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/COMPLEX(8)). -Compiling D3dBs-mpi.F... D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), @@ -20854,6 +20886,7 @@ Compiling C3dB-new.F... Compiling c_trans.F... Compiling C3dB_pfft.F... +Compiling C3dB-mpi.F... C3dB-new.F:841:61: 828 | call Parallel_shared_vector_zero(.true.,2*nfft3d_map(nb),A) @@ -20902,7 +20935,6 @@ 3409 | call C3dB_Vector_SumAll(nn*ne,sumall) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling C3dB-mpi.F... C3dB-mpi.F:688:24: 492 | > tmp1(int_mb(h_i1_start(1,op,nb))), @@ -21196,6 +21228,70 @@ Compiling control.F... Compiling psi_get_ne.F... Compiling psi_get_version.F... +Compiling psi_get_header.F... +psi_get_header.F:53:25: + + 52 | call iread(4,version,1) + | 2 + 53 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:56:25: + + 52 | call iread(4,version,1) + | 2 +...... + 56 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:74:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:80:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:124:22: + + 52 | call iread(4,version,1) + | 2 +...... + 124 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:127:22: + + 52 | call iread(4,version,1) + | 2 +...... + 127 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:135:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:141:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:53:22: 52 | call iread(4,version,1) @@ -21323,71 +21419,8 @@ 383 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_get_header.F... -psi_get_header.F:53:25: - - 52 | call iread(4,version,1) - | 2 - 53 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:56:25: - - 52 | call iread(4,version,1) - | 2 -...... - 56 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:74:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:80:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:124:22: - - 52 | call iread(4,version,1) - | 2 -...... - 124 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:127:22: - - 52 | call iread(4,version,1) - | 2 -...... - 127 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:135:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:141:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cpsi_get_header.F... +Compiling rho_check_header.F... cpsi_get_header.F:45:22: 44 | call iread(4,version,1) @@ -21419,7 +21452,6 @@ 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_check_header.F... rho_check_header.F:58:25: 57 | call iread(4,version,1) @@ -21579,6 +21611,7 @@ Compiling lattice.f... Compiling mask_init.F... Compiling pack.F... +Compiling cloak.F... lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -21619,7 +21652,8 @@ 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling cloak.F... +Compiling cram.F... +Compiling balance.F... pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -21651,7 +21685,22 @@ 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... +balance.F:483:24: + + 416 | > A(indx), + | 2 +...... + 483 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). +balance.F:501:24: + + 434 | > A(indx), + | 2 +...... + 501 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) @@ -21714,25 +21763,7 @@ 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 balance.F... -balance.F:483:24: - - 416 | > A(indx), - | 2 -...... - 483 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). -balance.F:501:24: - - 434 | > A(indx), - | 2 -...... - 501 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). Compiling c_balance.F... -Compiling G_init.F... c_balance.F:457:24: 390 | > A(indx), @@ -21749,6 +21780,7 @@ 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... Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... @@ -21768,23 +21800,18 @@ Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... -Compiling shake_chain.F... Compiling incell3.f... -Compiling shake_chain2.F... -Compiling shake_chain3.F... Compiling unfold.f... -Compiling shake_bonddiff.F... -Compiling shake_analysis.F... Compiling xyz.F... -Compiling molecular.F... -Compiling pspw_molecule.c... Compiling ion.F... -Compiling pspw_atom.c... -Compiling pspw_bond.c... Compiling katm_list.F... +Compiling shake_chain.F... Compiling fcoord.f... Compiling seperate_molpsp.F... +Compiling shake_chain2.F... +Compiling shake_chain3.F... Compiling seperate_pointcharge.F... +Compiling shake_bonddiff.F... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -21827,10 +21854,15 @@ 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 ion_scaling_atoms.F... +Compiling shake_analysis.F... +Compiling molecular.F... +Compiling pspw_molecule.c... +Compiling pspw_atom.c... +Compiling pspw_bond.c... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/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 ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a -Compiling ion_scaling_atoms.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a center.o ion_FixIon.o incell1.o incell2.o incell3.o unfold.o xyz.o ion.o katm_list.o fcoord.o seperate_molpsp.o seperate_pointcharge.o ion_scaling_atoms.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a @@ -21838,6 +21870,7 @@ Compiling psp_generator_input.F... Compiling pspsolve.c... Compiling hgh_parse.c... +Compiling cpi_parse.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -21877,12 +21910,12 @@ rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] 66 | int i, j, k, l, p, Nlinear, Nvalence; | ^ -Compiling cpi_parse.c... -Compiling teter_parse.c... cpi_parse.c: In function 'cpi_parse_': cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 99 | int argc,value; | ^~~~ +Compiling teter_parse.c... +Compiling carter_parse.c... teter_parse.c: In function 'teter_parse_': teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 101 | int argc; @@ -21890,8 +21923,6 @@ teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] 90 | double r0,xx; | ^~ -Compiling carter_parse.c... -Compiling qmmm_parse.c... carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; @@ -21953,6 +21984,9 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ +Compiling qmmm_parse.c... +Compiling get_word.c... +Compiling name.c... qmmm_parse.c: In function 'qmmm_parse_': qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 93 | int argc; @@ -21960,12 +21994,11 @@ qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ -Compiling get_word.c... -Compiling name.c... Compiling loggrid.c... Compiling pred_cor.c... Compiling spline.c... Compiling grids.c... +Compiling atom.c... grids.c: In function 'dealloc_Grid': grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] 142 | printf(" address: %lx\n", grid); @@ -21979,8 +22012,8 @@ | | | | | double * | long unsigned int -Compiling atom.c... Compiling schrodin.c... +Compiling pauli.c... atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; @@ -21993,12 +22026,13 @@ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ -Compiling pauli.c... pauli.c: In function 'R_Pauli_Fixed_E': pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, | ^~~~ Compiling dirac.c... +Compiling zora.c... +Compiling dft.c... dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, @@ -22007,6 +22041,10 @@ dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ +zora.c: In function 'R_ZORA': +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ dirac.c: In function 'R_Dirac_FixedLogDeriv': dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, @@ -22020,24 +22058,17 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -Compiling zora.c... -zora.c: In function 'R_ZORA': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ zora.c: In function 'R_ZORA_Fixed_E': 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... -Compiling hartree.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; | ^~ +Compiling hartree.c... Compiling dirac_exchange.c... Compiling perdew_wang.c... -Compiling perdew_zunger.c... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 46 | double sevensixth; @@ -22045,7 +22076,9 @@ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ +Compiling perdew_zunger.c... Compiling vosko.c... +Compiling pbe_exchange.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; @@ -22056,8 +22089,6 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling pbe_exchange.c... -Compiling pbe_correlation.c... vosko.c: In function 'R_Vosko': vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; @@ -22068,11 +22099,13 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ +Compiling pbe_correlation.c... pbe_exchange.c: In function 'R_PBE96_Exchange': pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; @@ -22080,12 +22113,10 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -Compiling revpbe_correlation.c... revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ -Compiling becke_exchange.c... revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; @@ -22093,6 +22124,9 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ +Compiling becke_exchange.c... +Compiling lyp_correlation.c... +Compiling hamann.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; @@ -22127,8 +22161,6 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -Compiling lyp_correlation.c... -Compiling hamann.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; @@ -22149,6 +22181,7 @@ vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^~~~~ +Compiling psp1d.c... xpansion2.c: In function 'dp_xpansion2': xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; @@ -22165,11 +22198,11 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -Compiling psp1d.c... Compiling generate_rho_semicore.c... Compiling debug.c... Compiling rhamann.c... Compiling rtroullier.c... +Compiling rpsp.c... rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; @@ -22178,8 +22211,6 @@ rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; | ^~~~~ -Compiling rpsp.c... -Making all in paw_atom rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -22197,9 +22228,11 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +Making all in paw_atom Compiling paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... +Compiling paw_scattering.c... paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); @@ -22318,9 +22351,13 @@ paw_atom_driver.c:84:14: warning: unused variable 'Ngrid' [-Wunused-variable] 84 | int Ngrid,nrl; | ^~~~~ +paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:83:22: warning: unused variable 'p1' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^~ +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ paw_atom_driver.c:83:20: warning: unused variable 'p' [-Wunused-variable] 83 | int i,k,l,p,p1; | ^ @@ -22354,14 +22391,14 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -paw_atom.c: In function 'paw_init_paw_atom': -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ paw_basis.c: In function 'paw_init_paw_basis': paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | double *rgrid; | ^~~~~ +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; @@ -22377,52 +22414,17 @@ paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ -Compiling paw_scattering.c... -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ Compiling paw_schrodin.c... Compiling paw_pauli.c... +Compiling paw_orbitals.c... paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 356 | node, | ^~~~ -Compiling paw_orbitals.c... -Compiling paw_kinetic_energy.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]); - | ^~ -paw_basis.c:1217:27: note: assuming directive output of 8 bytes - 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); - | ^~~~~~~~~ -paw_basis.c:1217:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 - 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -paw_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]); - | ^~ -paw_basis.c:1299:27: note: assuming directive output of 8 bytes - 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); - | ^~~~~~~~~ -paw_basis.c:1299:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 - 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling paw_potential.c... -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ -Compiling paw_dirac_exchange.c... paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -22451,9 +22453,39 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Compiling paw_kinetic_energy.c... +Compiling paw_potential.c... +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ +Compiling paw_dirac_exchange.c... Compiling paw_vosko.c... Compiling paw_hartree.c... Compiling paw_core.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]); + | ^~ +paw_basis.c:1217:27: note: assuming directive output of 8 bytes + 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); + | ^~~~~~~~~ +paw_basis.c:1217:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 + 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +paw_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]); + | ^~ +paw_basis.c:1299:27: note: assuming directive output of 8 bytes + 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); + | ^~~~~~~~~ +paw_basis.c:1299:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 + 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Compiling paw_comp_charge.c... Compiling paw_ion.c... Compiling paw_matrix_elements.c... @@ -22488,7 +22520,6 @@ Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... Compiling nwpw_interp.F... -Compiling nwpw_gaunt.F... Compiling kerker_G.F... Compiling cpmd_properties.F... cpmd_properties.F:163:36: @@ -22501,8 +22532,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling nwpw_rdf.F... Compiling pair_dist.F... -Compiling nwpw_compcharge.F... Compiling pair_dist2.F... +Compiling nwpw_gaunt.F... +Compiling nwpw_compcharge.F... Compiling pair_distab.F... pair_distab.F:61:43: @@ -22511,6 +22543,7 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling auto_corr.F... nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -22532,27 +22565,22 @@ 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 nwpw_gintegrals3.F... -Compiling auto_corr.F... -Compiling nwpw_xc.F... Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... +Compiling nwpw_gintegrals3.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 nwpw_vosko.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... -Compiling nwpw_gga.F... Compiling cell.F... Compiling cellgeometry.F... -Compiling nwpw_SpecialKummer.F... Compiling cpsi_data.F... -Compiling psi_data.F... +Compiling nwpw_xc.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -22561,12 +22589,16 @@ 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling nwpw_vosko.F... +Compiling psi_data.F... +Compiling nwpw_gga.F... +Compiling nwpw_SpecialKummer.F... +Compiling nwpw_GaussBessel.F... Compiling butter.F... +Compiling nwpw_WGaussian.F... Compiling print_elapsed_time.F... -Compiling nwpw_GaussBessel.F... Compiling log_integrate.F... Compiling nwpw_parse.F... -Compiling nwpw_WGaussian.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... analysis_expansion_coef.F:70:49: @@ -22577,10 +22609,10 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling nwpw_gauss_weights.F... Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... -Compiling nwpw_gauss_weights.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -22638,9 +22670,6 @@ Compiling btdb.F... Compiling beom.F... Compiling task_paulsmatrix.F... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Compiling nwpw_cosmo.F... Compiling nwpw_born.F... nwpw_born.F:156:60: @@ -22651,7 +22680,6 @@ 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling nwpw_cdft.F... nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -22716,6 +22744,7 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling nwpw_cdft.F... nwpw_cdft.F:65:32: 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) @@ -22782,6 +22811,9 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a nwpw_gaunt.o nwpw_compcharge.o nwpw_gintegrals3.o nwpw_xc.o nwpw_vosko.o nwpw_gga.o nwpw_SpecialKummer.o nwpw_GaussBessel.o nwpw_WGaussian.o nwpw_gauss_weights.o +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/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 ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in unitcell @@ -24094,6 +24126,7 @@ 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) @@ -24126,7 +24159,6 @@ 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(4)/LOGICAL(4)). -Compiling nwpwxc_vdw3d.F... Compiling nwpwxc_eval.F... Compiling nwpwxc_x_att.F... Compiling nwpwxc_x_b88.F... @@ -24178,6 +24210,14 @@ Compiling nwpwxc_cs00.F... Compiling nwpwxc_vdw3b.F... Compiling nwpwxc_vdw3c.F... +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; + | ^~~~~~ +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; + | ^~~~~~ nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -24268,14 +24308,6 @@ 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxcP_xc_b97.c... -nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': -nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] - 551 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ -nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] - 551 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -24432,6 +24464,7 @@ | 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... psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -24448,47 +24481,6 @@ 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling psi_read.F... -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_read.F:93:25: 92 | call iread(5,version,1) @@ -24496,30 +24488,6 @@ 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_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_read.F:96:25: 92 | call iread(5,version,1) @@ -24640,6 +24608,249 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling psi_write.F... +psi_write.F:105:26: + + 104 | call iwrite(6,version,1) + | 2 + 105 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:108:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 108 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:264:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 264 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:267:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 267 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:425:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 425 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:428:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 428 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 586 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_write.F... +rho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_read.F... +rho_read.F:82:25: + + 81 | call iread(5,version,1) + | 2 + 82 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:104:56: + + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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: + + 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(4)/INTEGER(4)). +Compiling v_psi_new.F... +Compiling psi_history.F... +Compiling psi_write_filename.F... +psi_write_filename.F:92:26: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:95:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 95 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:243:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 243 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:246:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 246 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling psi_read_filename.F... +psi_read_filename.F:76:22: + + 75 | call iread(5,version,1) + | 2 + 76 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:79:22: + + 75 | call iread(5,version,1) + | 2 +...... + 79 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:87:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 86 | msglen = 3 + 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:93:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:235:25: + + 75 | call iread(5,version,1) + | 2 +...... + 235 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:238:25: + + 75 | call iread(5,version,1) + | 2 +...... + 238 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:259:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:265:56: + + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -24899,63 +25110,9 @@ 12018 | call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling rho_write.F... -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_read.F... -Compiling v_psi_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) -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... +Compiling polarizability.F... +Compiling berry_phase_pol.F... +Compiling rho_symmetrizer.F... psi.F:10902:72: 10902 | return @@ -24966,131 +25123,6 @@ 10847 | logical function psi_2epsi_gradients(gn) | ^ note: '__result_psi_2epsi_gradients' was declared here -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: - - 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(4)/INTEGER(4)). -Compiling v_psi_new.F... -Compiling psi_history.F... -Compiling psi_write_filename.F... -psi_write_filename.F:92:26: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 95 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:243:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 243 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 246 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_read_filename.F... -psi_read_filename.F:76:22: - - 75 | call iread(5,version,1) - | 2 - 76 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:79:22: - - 75 | call iread(5,version,1) - | 2 -...... - 79 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:87:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 86 | msglen = 3 - 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:93:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:235:25: - - 75 | call iread(5,version,1) - | 2 -...... - 235 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:238:25: - - 75 | call iread(5,version,1) - | 2 -...... - 238 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:259:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:265:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling polarizability.F... -Compiling berry_phase_pol.F... -Compiling rho_symmetrizer.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a dipole.o dipole_efield.o orthocheck.o psi.o psi_spin2.o geodesic.o geodesic2.o Grassman.o psi_dmatrix.o psi_read.o psi_write.o rho_write.o rho_read.o v_psi_read.o v_psi_write.o psi_new.o v_psi_new.o psi_history.o psi_write_filename.o psi_read_filename.o polarizability.o berry_phase_pol.o rho_symmetrizer.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -25201,6 +25233,7 @@ Compiling coulomb.F... Compiling coulomb2.F... Compiling coulomb_screened.F... +Compiling coulomb_screened_small.F... coulomb2.F:399:27: 285 | call D3dB_rc_fft3f(2,dbl_mb(glr(1))) @@ -25209,36 +25242,6 @@ 399 | call D3dB_rc_fft3f(2,dcpl_mb(tmpx(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -coulomb_screened.F:83:32: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 - 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -coulomb_screened.F:801:72: - - 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) - | 1 -Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) -coulomb_screened.F:1051:24: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 -...... - 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -coulomb_screened.F:1080:32: - - 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) - | 2 -...... - 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling coulomb_screened_small.F... -Compiling coulomb_filter.F... coulomb_screened_small.F:83:32: 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) @@ -25286,6 +25289,35 @@ 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). +coulomb_screened.F:83:32: + + 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) + | 2 + 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +coulomb_screened.F:801:72: + + 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) + | 1 +Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) +coulomb_screened.F:1051:24: + + 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) + | 2 +...... + 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +coulomb_screened.F:1080:32: + + 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) + | 2 +...... + 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling coulomb_filter.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -25296,7 +25328,26 @@ Compiling v_dirac.F... Compiling v_mexc.F... Compiling v_bwexc.F... +Compiling v_bwexc_euv.F... Compiling vdw-DF.F... +Compiling nwpw_meta_gga.F... +Compiling vdw_DF_kernel.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)). vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) @@ -25315,33 +25366,11 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) -Compiling vdw_DF_kernel.F... -Compiling v_bwexc_euv.F... -Compiling vdw_DF_get_qmesh_filename.F... -Compiling nwpw_meta_gga.F... -nwpw_meta_gga.F:163:39: - - 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... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o Compiling blyp.f... -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a +Compiling vdw_DF_get_qmesh_filename.F... Compiling b3lyp.F... Compiling bnl2007_x.F... Compiling hsepbe.F... @@ -25350,6 +25379,9 @@ Compiling vs98.f... Compiling tpss03.f... Compiling scan.f... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a vdw-DF.o vdw_DF_kernel.o vdw_DF_get_qmesh_filename.o +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Compiling r2scan.f... Compiling pw91c.f... Compiling pbe96x.f... @@ -25571,6 +25603,218 @@ Compiling psp_olddebug.F... Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... +Compiling psp_stress.F... +psp_stress.F:558:22: + + 557 | call iread(5,version,1) + | 2 + 558 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress.F:567:56: + + 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 566 | msglen = 3 + 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress.F:705:72: + + 705 | > ierr) + | 1 +Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) +paw.F:379:72: + + 379 | > dbl_mb(psp_fmm_Mlm(1)),1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +paw.F:591:56: + + 374 | call Parallel_shared_vector_zero(.true.,3*nion,dbl_mb(ftmp(1))) + | 2 +...... + 591 | call Parallel_shared_vector_zero(.false.,2*npack0,vl_paw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw.F:287:56: + + 287 | if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_paw) + | 1 +...... + 642 | call D1dB_Vector_SumAll(2*npack0,vl_paw) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:1156:36: + + 856 | call ycopy(3*nion,0.0d0,0,dbl_mb(ftmp(1)),1) + | 2 +...... + 1156 | call ycopy((4*npack0),0.0d0,0,vlpaw_out,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw.F:2928:50: + + 2863 | call nwpw_compcharge_gen_dn_cmp(ispin,dcpl_mb(dng_cmp(1))) + | 2 +...... + 2928 | call nwpw_compcharge_gen_dn_cmp(ispin,dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2931:25: + + 2865 | call v_local(dcpl_mb(vl1(1)), + | 2 +...... + 2931 | call v_local(dbl_mb(vl1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2934:31: + + 2868 | call Pack_cc_dot(0,dcpl_mb(dng_cmp(1)), + | 2 +...... + 2934 | call Pack_cc_dot(0,dbl_mb(rho_cmp(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2935:31: + + 2869 | > dcpl_mb(vl1(1)),eh) + | 2 +...... + 2935 | > dbl_mb(vl1(1)),eh) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2961:35: + + 753 | call Pack_c_SMul1(0,lmbda,dcpl_mb(vtmp(1))) + | 2 +...... + 2961 | call Pack_c_SMul1(0,dv,dbl_mb(vl_notpaw(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2970:72: + + 2970 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:2970:72: + + 2970 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:2972:30: + + 2881 | call Pack_cc_Sum2(0,dcpl_mb(dng_cmp(1)), + | 2 +...... + 2972 | > dbl_mb(rho_cmp(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2973:30: + + 2882 | > dcpl_mb(vl_notpaw(1))) + | 2 +...... + 2973 | > dbl_mb(vl_notpaw(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2979:45: + + 2884 | > dcpl_mb(dng_cmp(1)), + | 2 +...... + 2979 | > dbl_mb(rho_cmp(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:2980:45: + + 2885 | > dcpl_mb(dng_cmp_smooth(1))) + | 2 +...... + 2980 | > dbl_mb(rho_cmp_smooth(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:3149:53: + + 3068 | > dcpl_mb(vl1(1)), + | 2 +...... + 3149 | > dbl_mb(vl1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:3174:72: + + 3174 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:3174:72: + + 3174 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:3184:50: + + 3085 | > dcpl_mb(vl_notpaw(1)), + | 2 +...... + 3184 | > dbl_mb(vl_notpaw(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:3185:50: + + 3086 | > dcpl_mb(vl1(1)), + | 2 +...... + 3185 | > dbl_mb(vl1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:3193:72: + + 3193 | > fion) + | 1 +Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:3193:72: + + 3193 | > fion) + | 1 +Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:4476:72: + + 4476 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:4476:72: + + 4476 | > dbl_mb(rho_cmp(1))) + | 1 +Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:4486:50: + + 4389 | > dcpl_mb(vl_notpaw(1)), + | 2 +...... + 4486 | > dbl_mb(vl_notpaw(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:4487:50: + + 4390 | > dcpl_mb(vl1(1)), + | 2 +...... + 4487 | > dbl_mb(vl1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw.F:4495:72: + + 4495 | > fion) + | 1 +Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) +paw.F:4495:72: + + 4495 | > fion) + | 1 +Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) psp.F:4339:22: 4337 | call iread(5,psp_type,1) @@ -25912,218 +26156,6 @@ 4812 | > ierr) | 1 Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) -paw.F:379:72: - - 379 | > dbl_mb(psp_fmm_Mlm(1)),1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -paw.F:591:56: - - 374 | call Parallel_shared_vector_zero(.true.,3*nion,dbl_mb(ftmp(1))) - | 2 -...... - 591 | call Parallel_shared_vector_zero(.false.,2*npack0,vl_paw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw.F:287:56: - - 287 | if (np_j.gt.1) call D1dB_Vector_SumAll(n2ft3d_map,vlr_paw) - | 1 -...... - 642 | call D1dB_Vector_SumAll(2*npack0,vl_paw) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:1156:36: - - 856 | call ycopy(3*nion,0.0d0,0,dbl_mb(ftmp(1)),1) - | 2 -...... - 1156 | call ycopy((4*npack0),0.0d0,0,vlpaw_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw.F:2928:50: - - 2863 | call nwpw_compcharge_gen_dn_cmp(ispin,dcpl_mb(dng_cmp(1))) - | 2 -...... - 2928 | call nwpw_compcharge_gen_dn_cmp(ispin,dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2931:25: - - 2865 | call v_local(dcpl_mb(vl1(1)), - | 2 -...... - 2931 | call v_local(dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2934:31: - - 2868 | call Pack_cc_dot(0,dcpl_mb(dng_cmp(1)), - | 2 -...... - 2934 | call Pack_cc_dot(0,dbl_mb(rho_cmp(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2935:31: - - 2869 | > dcpl_mb(vl1(1)),eh) - | 2 -...... - 2935 | > dbl_mb(vl1(1)),eh) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2961:35: - - 753 | call Pack_c_SMul1(0,lmbda,dcpl_mb(vtmp(1))) - | 2 -...... - 2961 | call Pack_c_SMul1(0,dv,dbl_mb(vl_notpaw(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2970:72: - - 2970 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:2970:72: - - 2970 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:2972:30: - - 2881 | call Pack_cc_Sum2(0,dcpl_mb(dng_cmp(1)), - | 2 -...... - 2972 | > dbl_mb(rho_cmp(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2973:30: - - 2882 | > dcpl_mb(vl_notpaw(1))) - | 2 -...... - 2973 | > dbl_mb(vl_notpaw(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2979:45: - - 2884 | > dcpl_mb(dng_cmp(1)), - | 2 -...... - 2979 | > dbl_mb(rho_cmp(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:2980:45: - - 2885 | > dcpl_mb(dng_cmp_smooth(1))) - | 2 -...... - 2980 | > dbl_mb(rho_cmp_smooth(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3149:53: - - 3068 | > dcpl_mb(vl1(1)), - | 2 -...... - 3149 | > dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3174:72: - - 3174 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:3174:72: - - 3174 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:3184:50: - - 3085 | > dcpl_mb(vl_notpaw(1)), - | 2 -...... - 3184 | > dbl_mb(vl_notpaw(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3185:50: - - 3086 | > dcpl_mb(vl1(1)), - | 2 -...... - 3185 | > dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:3193:72: - - 3193 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:3193:72: - - 3193 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4476:72: - - 4476 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4476:72: - - 4476 | > dbl_mb(rho_cmp(1))) - | 1 -Warning: Type mismatch in argument 'vl_notpaw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4486:50: - - 4389 | > dcpl_mb(vl_notpaw(1)), - | 2 -...... - 4486 | > dbl_mb(vl_notpaw(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:4487:50: - - 4390 | > dcpl_mb(vl1(1)), - | 2 -...... - 4487 | > dbl_mb(vl1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw.F:4495:72: - - 4495 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_paw' at (1); passed REAL(8) to COMPLEX(8) -paw.F:4495:72: - - 4495 | > fion) - | 1 -Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -Compiling psp_stress.F... -psp_stress.F:558:22: - - 557 | call iread(5,version,1) - | 2 - 558 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress.F:567:56: - - 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 566 | msglen = 3 - 567 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress.F:705:72: - - 705 | > ierr) - | 1 -Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) Compiling semicore.F... semicore.F:549:32: @@ -26199,46 +26231,7 @@ Compiling pspw_Grsm_list.F... Compiling pspw_lmbfgs.F... Compiling pspw_lmbfgs2.F... -pspw_lmbfgs.F:91:36: - - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 2 -...... - 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:93:40: - - 30 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:111:25: - - 99 | > dbl_mb(ss(1)), - | 2 -...... - 111 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:116:39: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:116:55: - - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling pspw_lmbfgs3.F... pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -26255,6 +26248,14 @@ 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs3.F:80:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:97:25: 91 | > dbl_mb(ss(1)), @@ -26271,6 +26272,14 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:91:36: + + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) + | 2 +...... + 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:102:51: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -26279,17 +26288,38 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling pspw_lmbfgs3.F... -Compiling pspw_diis.F... -Compiling pspw_rmmdiis.F... -pspw_lmbfgs3.F:80:40: +pspw_lmbfgs.F:93:40: - 26 | call pspw_Grsm_list_store(2*m-1,g) + 30 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:111:25: + + 99 | > dbl_mb(ss(1)), + | 2 +...... + 111 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs.F:116:39: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs.F:116:55: + + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs3.F:93:25: 86 | > dbl_mb(ss(1)), @@ -26298,6 +26328,8 @@ 93 | > s, | 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) @@ -26415,6 +26447,7 @@ Compiling psp_formatter_input.F... Compiling psp_formatter.F... Compiling psp_stress_formatter.F... +Compiling pawppv1.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -26455,8 +26488,6 @@ 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling pawppv1.F... -Compiling hghppv1.F... pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26561,6 +26592,7 @@ 471 | call dwrite(2,zion,1) | 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: @@ -26856,6 +26888,7 @@ | 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) @@ -26879,7 +26912,6 @@ 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... @@ -26892,6 +26924,7 @@ Compiling wvfnc_init_input.F... Compiling wvfnc_init.F... Compiling wvfnc_new.F... +Compiling wvfnc_expander_input.F... wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) @@ -26994,7 +27027,6 @@ 301 | call dwrite(6,fx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling wvfnc_expander_input.F... Compiling wvfnc_expander.F... wvfnc_expander.F:63:19: @@ -27090,6 +27122,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling wvfnc_ionize.F... +Compiling wvfnc_adjust.F... wvfnc_ionize.F:84:19: 83 | call iread(5,version,1) @@ -27136,7 +27169,6 @@ 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling wvfnc_adjust.F... wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -27215,7 +27247,6 @@ 317 | call iread(5,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling wvfnc_convert_restricted.F... wvfnc_adjust.F:336:28: 162 | call iread(5,version,1) @@ -27248,6 +27279,8 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling wvfnc_convert_restricted.F... +Compiling v_wvfnc_init_input.F... wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -27310,7 +27343,6 @@ 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_wvfnc_init_input.F... v_wvfnc_init_input.F:154:35: 144 | > mt_int,1,nup)) @@ -27320,7 +27352,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling v_wvfnc_init.F... -Compiling v_wvfnc_new.F... v_wvfnc_init.F:46:59: 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) @@ -27352,6 +27383,7 @@ 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling v_wvfnc_new.F... v_wvfnc_new.F:60:20: 59 | call iwrite(6,version,1) @@ -27359,6 +27391,7 @@ 60 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling pspw_wannier_input.F... v_wvfnc_new.F:63:20: 59 | call iwrite(6,version,1) @@ -27375,8 +27408,6 @@ 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling pspw_wannier_input.F... -Compiling pspw_wannier.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -27385,12 +27416,14 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling pspw_wannier.F... Compiling silvestrelli_overlap.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... +Compiling pspw_translate.F... pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -27407,7 +27440,6 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling pspw_translate.F... Compiling expand_cell.F... expand_cell.F:51:44: @@ -27418,7 +27450,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling wvfnc_expand_cell.F... -Compiling band_reformat_c_wvfnc.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -27465,6 +27496,29 @@ 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling band_reformat_c_wvfnc.F... +Compiling makenodefunctions.F... +makenodefunctions.F:113:72: + + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) +makenodefunctions.F:133:28: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +makenodefunctions.F:133:33: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -27575,28 +27629,6 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling makenodefunctions.F... -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 1 -Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) -makenodefunctions.F:133:28: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -makenodefunctions.F:133:33: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a wvfnc_init_input.o wvfnc_init.o wvfnc_new.o wvfnc_expander_input.o wvfnc_expander.o wvfnc_reformat.o wvfnc_ionize.o wvfnc_adjust.o wvfnc_convert_restricted.o v_wvfnc_init_input.o v_wvfnc_init.o v_wvfnc_new.o pspw_wannier_input.o pspw_wannier.o silvestrelli_overlap.o silvestrelli_minimize.o pspw_wannier_old.o silvestrelli_overlap_old.o silvestrelli_minimize_old.o pspw_wannier2.o pspw_translate.o expand_cell.o wvfnc_expand_cell.o band_reformat_c_wvfnc.o makenodefunctions.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -27604,6 +27636,7 @@ Compiling cpsd_input.F... Compiling cpmd_input.F... Compiling cpsdv5.F... +Compiling cpmdv5.F... cpsdv5.F:790:2: 790 | #warning backspace @@ -27625,23 +27658,6 @@ 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(4)/LOGICAL(4)). -Compiling cpmdv5.F... -cpsdv5.F:995:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 995 | > dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:996:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 996 | > dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -27659,6 +27675,22 @@ | 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) + | 2 +...... + 995 | > dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsdv5.F:996:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 996 | > dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling inner_loop_md.F... inner_loop_md.F:465:27: @@ -27682,6 +27714,7 @@ Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... Compiling psi_lmbda3.f... +Compiling psi_lmbda_omp.F... psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -27698,18 +27731,9 @@ 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling psi_lmbda_omp.F... Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... -pspw_et.F:1594:41: - - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 -...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling runsocket.F... runsocket.F:100:42: @@ -27727,6 +27751,14 @@ 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(*)). +pspw_et.F:1594:41: + + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 2 +...... + 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling inner_loop.F... inner_loop.F:477:27: @@ -27751,6 +27783,7 @@ Compiling cgsd_input.F... Compiling pspw_noit_energy.F... Compiling pspw_energy.F... +Compiling pspw_gradient.F... pspw_energy.F:65:51: 49 | > runme)) @@ -27767,7 +27800,7 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling pspw_gradient.F... +Compiling pspw_bq_gradient.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -27776,9 +27809,9 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -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) @@ -27811,7 +27844,6 @@ 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: @@ -27886,7 +27918,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgmdv5.F... -Compiling mmmdv1.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -27919,6 +27950,8 @@ 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... mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -27943,7 +27976,6 @@ 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... Compiling cgsd_energy.F... cgsd_energy.F:281:36: @@ -28014,6 +28046,7 @@ Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... +Compiling orb_pop_kawai.F... analysis.F:167:40: 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -28022,8 +28055,20 @@ 167 | > dbl_mb(b0(1)+(k-1)*6))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling orb_pop_kawai.F... +Compiling orb_pop_aorb.F... +Compiling orb.F... +orb.F:75:45: + + 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) + | 2 +...... + 75 | > dbl_mb(b0(1)+(k-1)*6))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling pspw_Lubin_water_analysis.F... Compiling pspw_APC.F... +Compiling pspw_atom_analysis.F... +Compiling pspw_atom_Efield.F... pspw_APC.F:1313:47: 1313 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) @@ -28050,19 +28095,6 @@ 62 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling orb_pop_aorb.F... -Compiling orb.F... -orb.F:75:45: - - 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) - | 2 -...... - 75 | > dbl_mb(b0(1)+(k-1)*6))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling pspw_Lubin_water_analysis.F... -Compiling pspw_atom_analysis.F... -Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... Compiling util_sorteps.F... Compiling pspw_atom_Efield_grad.F... @@ -28076,6 +28108,7 @@ Compiling cell_optimize_input.F... Compiling cell_optimize.F... Compiling update_unitcell.F... +Compiling pspw_stress_numerical.F... cell_optimize_input.F:250:32: 244 | > mt_int,1,optimize_strategy) @@ -28116,7 +28149,6 @@ 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling pspw_stress_numerical.F... Compiling pspw_force_numerical.F... Compiling force_fd.F... Compiling stress_fd.F... @@ -28183,6 +28215,7 @@ Making all in pspw_LJ Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... +Compiling pspw_2qmmm.F... pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -28255,6 +28288,14 @@ 2115 | if (.not.rtdb_put(rtdb,rtdb_name,mt_dbl,1,alpha)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pspw_2qmmm.F:78:46: + + 60 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nfrag)) nfrag = 0 + | 2 +...... + 78 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). pspw_qmmm.F:106:46: 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. @@ -28276,21 +28317,12 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_LJ.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in pspw_Q +Compiling pspw_springs.F... Compiling pspw_Q.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_Q.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in pspw_Pair -Compiling pspw_2qmmm.F... -Compiling pspw_springs.F... -pspw_2qmmm.F:78:46: - - 60 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nfrag)) nfrag = 0 - | 2 -...... - 78 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling pspw_Pair.F... pspw_Pair.F:72:33: @@ -28455,6 +28487,7 @@ Compiling pspw_dplot_input.F... Compiling pspw_dplot.F... Compiling pspw_dplot_iteration.F... +Compiling ELF.F... pspw_dplot_input.F:291:42: 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) @@ -28471,7 +28504,6 @@ 602 | if (.not.rtdb_put(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ELF.F... ELF.F:83:30: 72 | call D3dB_r_Zero_Ends(1,dbl_mb(dns(1))) @@ -28559,6 +28591,7 @@ 273 | > .false.,tag) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) +Compiling Ursenbach_smoother.F... ELF.F:446:72: 446 | tsum = tsum * dv @@ -28569,7 +28602,6 @@ 385 | real*8 summ(100),tsum,msum,x,y,z,dv,dx,dy,dz,rr,rrmin | ^ note: 'tsum' declared here -Compiling Ursenbach_smoother.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_dplot_input.o pspw_dplot.o pspw_dplot_iteration.o ELF.o Ursenbach_smoother.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -28577,6 +28609,7 @@ Compiling lcao_wvfnc.F... Compiling wvfnc_new_lcao_density.F... Compiling lcao_write_matrix.F... +Compiling lcao_generate_smatrix.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -28585,9 +28618,9 @@ 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_generate_smatrix.F... Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vlmatrix.F... +Compiling lcao_generate_vnlmatrix.F... lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -28620,8 +28653,8 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_generate_vnlmatrix.F... Compiling lcao_generate_vhxcmatrix.F... +Compiling lcao_init_dn.F... lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -28638,7 +28671,6 @@ 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_init_dn.F... Compiling lcao_new_dn.F... Compiling lcao_make_psi.F... Compiling lcao_write_psi.F... @@ -28695,11 +28727,11 @@ f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_utils.F... Compiling io_utils.F... +Compiling double_factorial.f... Compiling chkerr.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -Compiling double_factorial.f... Compiling bessel_transform.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_gauss_weights.F... @@ -29220,6 +29252,7 @@ Compiling paw_psi.F... Compiling paw_psi2.F... Compiling paw_psi_new.F... +Compiling paw_psi_H.F... paw_psi.F:167:22: 167 | call ycopy(8*nn,0.0d0,0,tmp,1) @@ -29252,7 +29285,6 @@ 398 | > tmp,n_max) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling paw_psi_H.F... Compiling paw_electron.F... Compiling paw_geodesic.F... paw_geodesic.F:315:20: @@ -29446,6 +29478,7 @@ Compiling paw_sd.F... Compiling paw_cpmd.F... 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) @@ -29454,6 +29487,46 @@ 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop_md.F:331:32: + + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + | 2 +...... + 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop_md.F:331:40: + + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + | 2 +...... + 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop_md.F:356:44: + + 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) + | 2 +...... + 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_inner_loop_md.F:403:28: + + 386 | > dn_cmp_smooth, + | 2 +...... + 403 | > dcpl_mb(vh(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_inner_loop_md.F:420:32: + + 308 | call Pack_c_unpack(1,psi_r(1,n)) + | 2 +...... + 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:327:40: 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) @@ -29462,6 +29535,22 @@ 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop_md.F:421:32: + + 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) + | 2 +...... + 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_inner_loop_md.F:422:35: + + 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) + | 2 +...... + 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop.F:345:44: 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) @@ -29478,6 +29567,14 @@ 392 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_inner_loop_md.F:722:23: + + 387 | > dcpl_mb(dng(1)), + | 2 +...... + 722 | > dn_cmp_smooth, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop.F:409:32: 304 | call Pack_c_unpack(1,psi_r(1,n)) @@ -29518,14 +29615,6 @@ 675 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_sd.F:903:40: - - 331 | call ycopy(20,0.0d0,0,E,1) - | 2 -...... - 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -29542,71 +29631,14 @@ 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_md.F... -paw_inner_loop_md.F:331:32: - - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) - | 2 -...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:331:40: +paw_sd.F:903:40: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) - | 2 + 331 | call ycopy(20,0.0d0,0,E,1) + | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 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) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:356:44: - - 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) - | 2 -...... - 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:403:28: - - 386 | > dn_cmp_smooth, - | 2 -...... - 403 | > dcpl_mb(vh(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:420:32: - - 308 | call Pack_c_unpack(1,psi_r(1,n)) - | 2 -...... - 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) - | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:421:32: - - 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) - | 2 -...... - 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:422:35: - - 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) - | 2 -...... - 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:722:23: - - 387 | > dcpl_mb(dng(1)), - | 2 -...... - 722 | > dn_cmp_smooth, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling psi_marat_write.F... Compiling paw_output.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock @@ -29618,8 +29650,9 @@ Compiling paw_gradient.F... Compiling paw_stress.F... Compiling paw_minimizer.F... -Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... +Compiling paw_cgsd_energy.F... +Compiling paw_bfgsminimize.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) @@ -29636,7 +29669,6 @@ 511 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... @@ -29647,6 +29679,7 @@ Compiling paw_stress_numerical.F... Compiling paw_stress_fd.F... Compiling paw_cell_optimize.F... +Compiling paw_update_unitcell.F... paw_cell_optimize.F:42:32: 34 | > mt_int,1,optimize_strategy) @@ -29719,7 +29752,6 @@ 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling paw_update_unitcell.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_stress_numerical.o paw_stress_fd.o paw_cell_optimize.o paw_update_unitcell.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a @@ -29739,6 +29771,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling task_band.F... Compiling band_energy.F... +Compiling band_noit_energy.F... band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -29755,12 +29788,12 @@ 86 | value = rtdb_put(rtdb,'band:wcut',mt_dbl,1,wcut) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling band_noit_energy.F... Compiling band_gradient.F... Compiling band_stress.F... Compiling band_minimizer.F... Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... +Compiling c_cgsd_energy_gradient.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -29785,7 +29818,6 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_energy_stress.F... c_cgsd_energy_stress.F:64:19: @@ -29830,6 +29862,7 @@ Compiling band_structure.F... Compiling band_interpolate_structure.F... Compiling band_kp_structure.F... +Compiling band_fft_structure.F... band_structure.F:693:38: 567 | > isize,dbl_mb(eigs_dos(1)))) then @@ -29838,7 +29871,6 @@ 693 | > mt_int,1,norbs_dos)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling band_fft_structure.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_structure.o band_interpolate_structure.o band_kp_structure.o band_fft_structure.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a @@ -29846,6 +29878,7 @@ Compiling band_sd.F... Compiling band_cpmd.F... Compiling band_inner_loop.F... +Compiling band_inner_loop_md.F... band_inner_loop.F:389:72: 389 | > dte) @@ -29861,7 +29894,6 @@ 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: 154 | call ycopy(2*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1) @@ -29961,6 +29993,7 @@ 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) @@ -29977,7 +30010,6 @@ 46 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling band_update_unitcell.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a band_stress_numerical.o band_stress_fd.o band_cell_optimize.o band_update_unitcell.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a @@ -29985,6 +30017,7 @@ Compiling cpsp_formatter_auto.F... Compiling borbs_formatter.F... Compiling kbpp_band.F... +Compiling kbpp_band_orb.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -30024,8 +30057,6 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbpp_band_orb.F... -Compiling setup_kbpp_band.f... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -30057,6 +30088,7 @@ 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling setup_kbpp_band.f... Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... @@ -30099,6 +30131,7 @@ Compiling Tesseral_band.F... Compiling Spherical_band.F... Compiling hghpp_band.F... +Compiling rkbpp_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -30147,7 +30180,6 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling rkbpp_band.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -30212,6 +30244,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_nonlocal.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -30260,13 +30293,13 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_e_band_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... Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... Compiling integrate_kbpp_e_band_stress_local.F... +Compiling integrate_kbpp_e_band_stress_local_new.F... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -30290,7 +30323,6 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_e_band_stress_local_new.F... Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... @@ -30301,6 +30333,7 @@ Compiling c_wvfnc_new.F... Compiling c_wvfnc_expander.F... Compiling c_wvfnc_adjust.F... +Compiling c_v_wvfnc_new.F... c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) @@ -30363,53 +30396,6 @@ 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:188:20: - - 187 | call iwrite(6,version,1) - | 2 - 188 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:197:20: - - 187 | call iwrite(6,version,1) - | 2 -...... - 197 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:219:24: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:305:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 305 | call dwrite(6,rz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:307:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 307 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:309:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 309 | call dwrite(6,ry,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) @@ -30504,7 +30490,6 @@ 422 | call iread(2,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling c_v_wvfnc_new.F... c_v_wvfnc_new.F:56:20: 55 | call iwrite(6,version,1) @@ -30528,6 +30513,53 @@ 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:188:20: + + 187 | call iwrite(6,version,1) + | 2 + 188 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:197:20: + + 187 | call iwrite(6,version,1) + | 2 +...... + 197 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:219:24: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:305:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 305 | call dwrite(6,rz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:307:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 307 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:309:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 309 | call dwrite(6,ry,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling pspw_reformat_c_wvfnc.F... pspw_reformat_c_wvfnc.F:53:19: @@ -30647,6 +30679,7 @@ Compiling cpsp.F... Compiling cpsp_relativistic.F... Compiling cpsp_projector.F... +Compiling cpsp_stress.F... cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -30679,7 +30712,6 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling cpsp_stress.F... cpsp_stress.F:587:22: 586 | call iread(5,version,1) @@ -30695,6 +30727,15 @@ 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) +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.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -30847,15 +30888,6 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -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)). Compiling c_semicore_force.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a cpsp.o cpsp_relativistic.o cpsp_projector.o cpsp_stress.o c_semicore.o c_semicore_force.o @@ -31071,6 +31103,8 @@ Compiling cpsi.F... Compiling c_geodesic.F... Compiling c_geodesic2.F... +Compiling cpsi_lmbda.F... +Compiling cpsi_lmbda2.F... c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -31103,6 +31137,16 @@ 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsi_lmbda2.F:79:72: + + 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) + | 1 +Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +cpsi_lmbda2.F:85:72: + + 85 | > failed) + | 1 +Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB @@ -31113,19 +31157,24 @@ 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^ note: 'denergy' was declared here -Compiling cpsi_lmbda.F... -Compiling cpsi_lmbda2.F... -cpsi_lmbda2.F:79:72: +Compiling cpsi_KS.F... +Compiling BGrsm.F... +BGrsm.F:113:34: - 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -cpsi_lmbda2.F:85:72: + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: - 85 | > failed) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -Compiling cpsi_KS.F... + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 138 | call ycopy(nsize,A,1,C,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -31200,11 +31249,6 @@ 3238 | > dbl_mb(psi_ptr)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi.F:1431:72: - - 1431 | call c_electron_run00(nb,psi2_tag) - | 1 -Warning: More actual than formal arguments in procedure call at (1) cpsi_KS.F:542:72: 542 | > call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) @@ -31230,6 +31274,12 @@ 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) +Compiling cpsi_spin2.F... +cpsi.F:1431:72: + + 1431 | call c_electron_run00(nb,psi2_tag) + | 1 +Warning: More actual than formal arguments in procedure call at (1) cpsi.F:4070:33: 203 | > dbl_mb(rho1(1)),1) @@ -31254,26 +31304,9 @@ 4325 | if (.not.btdb_get(rtdb,'dos:alpha',mt_dbl,1,alpha)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling BGrsm.F... -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 138 | call ycopy(nsize,A,1,C,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling cpsi_spin2.F... Compiling c_check.F... Compiling cpsi_read.F... +Compiling cpsi_write.F... cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -31377,23 +31410,6 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cpsi_write.F... -Compiling crho_read.F... -crho_read.F:87:25: - - 86 | call iread(5,version,1) - | 2 - 87 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:110:56: - - 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_write.F:108:26: 107 | call iwrite(6,version,1) @@ -31473,6 +31489,22 @@ 598 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling crho_read.F... +crho_read.F:87:25: + + 86 | call iread(5,version,1) + | 2 + 87 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_read.F:110:56: + + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling crho_write.F... crho_write.F:90:26: @@ -31484,7 +31516,6 @@ Compiling cpsi_new.F... Compiling v_cpsi_new.F... Compiling v_cpsi_read.F... -Compiling v_cpsi_write.F... v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -31524,7 +31555,7 @@ 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling c_rho_symmetrizer.F... +Compiling v_cpsi_write.F... v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) @@ -31540,6 +31571,7 @@ 101 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_rho_symmetrizer.F... Compiling cpsi_printeigall.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a cpsi.o c_geodesic.o c_geodesic2.o cpsi_lmbda.o cpsi_lmbda2.o cpsi_KS.o BGrsm.o cpsi_spin2.o c_check.o cpsi_read.o cpsi_write.o crho_read.o crho_write.o cpsi_new.o v_cpsi_new.o v_cpsi_read.o v_cpsi_write.o c_rho_symmetrizer.o cpsi_printeigall.o @@ -31966,21 +31998,7 @@ Compiling chi_read.F... Compiling chi_write.F... Compiling chi_new.F... -chi_write.F:86:23: - - 85 | call iwrite(6,version,1) - | 2 - 86 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_write.F:89:23: - - 85 | call iwrite(6,version,1) - | 2 -...... - 89 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling chi_expander.F... chi_read.F:73:22: 72 | call iread(5,version,1) @@ -32012,7 +32030,21 @@ 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling chi_expander.F... +chi_write.F:86:23: + + 85 | call iwrite(6,version,1) + | 2 + 86 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_write.F:89:23: + + 85 | call iwrite(6,version,1) + | 2 +...... + 89 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -32205,8 +32237,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssb3.F... Compiling dpssb4.F... -Compiling spssb4.F... -Compiling dpssb5.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -32255,6 +32285,8 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssb4.F... +Compiling dpssb5.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -32323,6 +32355,7 @@ Compiling dpssf.F... Compiling spssf.F... Compiling dpssf2.F... +Compiling spssf2.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -32339,7 +32372,6 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf2.F... Compiling dpssf3.F... dpssf3.F:44:41: @@ -32425,6 +32457,7 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf4.F... Compiling dpssf5.F... +Compiling spssf5.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -32489,7 +32522,6 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf5.F... Compiling drfftb.F... Compiling srfftb.F... Compiling drfftf.F... @@ -32503,7 +32535,6 @@ Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... -Compiling sradb2.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -32520,7 +32551,9 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb2.F... Compiling dradb3.F... +Compiling sradb3.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -32553,7 +32586,6 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb3.F... Compiling dradb4.F... dradb4.F:54:44: @@ -32595,7 +32627,6 @@ 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb4.F... dradb4.F:59:46: 37 | do i = 1, ((ido - 1)/2) @@ -32604,7 +32635,9 @@ 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) @@ -32669,7 +32702,6 @@ 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... @@ -32690,6 +32722,7 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf2.F... Compiling dradf3.F... +Compiling sradf3.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -32721,7 +32754,6 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf3.F... Compiling dradf4.F... dradf4.F:36:44: @@ -32894,6 +32926,7 @@ Compiling ana_define.F... Compiling ana_diel.F... Compiling ana_esppt.F... +Compiling ana_finish.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -32909,7 +32942,6 @@ 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_finish.F... Compiling ana_groups.F... Compiling ana_hbond.F... Compiling ana_index.F... @@ -32918,6 +32950,7 @@ Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... +Compiling ana_rama.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -32926,7 +32959,6 @@ 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling ana_rama.F... Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... @@ -32939,7 +32971,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling ana_rdref.F... Compiling ana_rdtop.F... -Compiling ana_report.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -32948,6 +32979,7 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling ana_report.F... Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... Compiling ana_select.F... @@ -32993,6 +33025,7 @@ Compiling md_start.F... Compiling md_input.F... Compiling md_main.F... +Compiling md_finish.F... md_input.F:1849:52: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) @@ -33017,6 +33050,7 @@ 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 prp_init.F... md_start.F:1986:7: 1717 | call md_abort('Unable to read restart file in md_rest ',me) @@ -33164,8 +33198,6 @@ 2874 | call ga_dgop(mrg_d04,tim,56*np,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling md_finish.F... -Compiling prp_init.F... Compiling prp_main.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwmd.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwmd.a nwmd.o md_start.o md_input.o md_main.o md_finish.o prp_init.o prp_main.o @@ -33209,6 +33241,16 @@ Compiling cf_main.F... Compiling cf_pairs.F... Compiling cf_pbc.F... +Compiling cf_rdgeom.F... +cf_rdgeom.F:162:28: + + 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) + | 2 +...... + 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling cf_shake.F... cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -33345,16 +33387,6 @@ 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_rdgeom.F... -cf_rdgeom.F:162:28: - - 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) - | 2 -...... - 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling cf_shake.F... Compiling cf_grid.F... Compiling cf_rdtop.F... cf_rdtop.F:356:28: @@ -33416,78 +33448,6 @@ Making libraries in space Compiling sp_init.F... Compiling sp_main.F... -sp_main.F:3870:15: - - 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) - | 2 -...... - 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -sp_main.F:3397:7: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -sp_main.F:3397:23: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -sp_main.F:3254:51: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -sp_main.F:3254:69: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -sp_main.F:2895:7: - - 2880 | + isga(ndxda+1),msa) - | 2 -...... - 2895 | + xs(ndxda+1,1),msa) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -sp_main.F:2187:7: - - 2180 | + iwl(indexw,1),mwm,handle_iw) - | 2 -...... - 2187 | + xw(indexw,1,1),mwm,handle_w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -sp_main.F:706:43: - - 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) - | 2 -...... - 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -sp_main.F:1986:26: - - 1986 | call ga_igop(msp_23,nfold,1,'+') - | 1 -...... - 3585 | call ga_igop(msp_14,nlst,2*npp,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:4070:54: 4057 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) @@ -33583,6 +33543,78 @@ 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +sp_main.F:3870:15: + + 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) + | 2 +...... + 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +sp_main.F:3397:7: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +sp_main.F:3397:23: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +sp_main.F:3254:51: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +sp_main.F:3254:69: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +sp_main.F:2895:7: + + 2880 | + isga(ndxda+1),msa) + | 2 +...... + 2895 | + xs(ndxda+1,1),msa) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +sp_main.F:2187:7: + + 2180 | + iwl(indexw,1),mwm,handle_iw) + | 2 +...... + 2187 | + xw(indexw,1,1),mwm,handle_w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +sp_main.F:706:43: + + 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) + | 2 +...... + 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +sp_main.F:1986:26: + + 1986 | call ga_igop(msp_23,nfold,1,'+') + | 1 +...... + 3585 | call ga_igop(msp_14,nlst,2*npp,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libspace.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libspace.a sp_init.o sp_main.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libspace.a @@ -33592,6 +33624,7 @@ Compiling drdy.F... Compiling drdy_input.F... Compiling Input_for_drdy.F... +Compiling drdy_synch.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -33600,7 +33633,6 @@ 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(4)). -Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... Compiling ratoms.F... @@ -33623,6 +33655,7 @@ 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)) @@ -33631,7 +33664,6 @@ 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(4)). -Compiling react2.F... Compiling saddle.F... Compiling setpth.F... Compiling diagf.F... @@ -33768,7 +33800,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling qmmm_data.F... -Compiling qmmm_lbfgsb.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -33790,6 +33821,7 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling qmmm_lbfgsb.F... qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -33805,22 +33837,6 @@ Warning: Missing actual argument for argument '_formal_6' at (1) Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... -task_qmmm_energy.F:1051:32: - - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling qmmm_main.F... qmmm_main.F:72:54: @@ -33839,8 +33855,23 @@ 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(4)). +task_qmmm_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling qmmm_bq.F... -Compiling qmmm_esp.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -33849,6 +33880,7 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling qmmm_esp.F... Compiling qmmm_cons.F... qmmm_esp.F:182:36: @@ -33876,6 +33908,65 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling qmmm_geom.F... Compiling qmmm_bq_data.F... +Compiling task_qmmm_optimize.F... +qmmm_geom.F:703:28: + + 703 | > 0, + | 1 +Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) +qmmm_geom.F:82:34: + + 82 | > mt_int,1,nregion)) + | 1 +...... + 695 | > mt_log,1,update)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +qmmm_geom.F:268:39: + + 268 | call ga_brdcst(msg_qmmm_misc, ofile, + | 1 +...... + 483 | > byte_mb(i_t), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/CHARACTER(*)). +qmmm_geom.F:1052:27: + + 243 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) + | 2 +...... + 1052 | + 3*n,dbl_mb(i_gt))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +qmmm_geom.F:1085:72: + + 1085 | + call errquit('qmmm: Failed to print geometry',0) + | 1 +Warning: Missing actual argument for argument '_formal_4' at (1) +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(4)/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(4)/REAL(8)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -34039,98 +34130,8 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_geom.F:703:28: - - 703 | > 0, - | 1 -Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) -qmmm_geom.F:82:34: - - 82 | > mt_int,1,nregion)) - | 1 -...... - 695 | > mt_log,1,update)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -qmmm_geom.F:268:39: - - 268 | call ga_brdcst(msg_qmmm_misc, ofile, - | 1 -...... - 483 | > byte_mb(i_t), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/CHARACTER(*)). -qmmm_geom.F:1052:27: - - 243 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) - | 2 -...... - 1052 | + 3*n,dbl_mb(i_gt))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -qmmm_geom.F:1085:72: - - 1085 | + call errquit('qmmm: Failed to print geometry',0) - | 1 -Warning: Missing actual argument for argument '_formal_4' at (1) -mm_interface.F:2716:35: - - 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') - | 1 -...... - 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mm_interface.F:2717:32: - - 2717 | call ga_dgop(msg_qmmm_nqm,ntot,1,'+') - | 1 -...... - 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -mm_interface.F:3306:34: - - 3306 | call ga_dgop(msg_qmmm_force,grms,1,'+') - | 1 -...... - 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mm_interface.F:3967:11: - - 441 | call ga_brdcst(msg_qmmm_misc,mm_read_frame, - | 2 -...... - 3967 | > ns, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... -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(4)/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(4)/REAL(8)). +Compiling qmmm_output.F... task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -34147,7 +34148,7 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling qmmm_output.F... +Compiling mm_utils.F... qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then @@ -34156,7 +34157,6 @@ 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(4)/REAL(8)). -Compiling mm_utils.F... Compiling qmmm_input.F... qmmm_input.F:550:44: @@ -34190,6 +34190,38 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling qmmm_property.F... Compiling task_qmmm_fep.F... +mm_interface.F:2716:35: + + 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') + | 1 +...... + 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mm_interface.F:2717:32: + + 2717 | call ga_dgop(msg_qmmm_nqm,ntot,1,'+') + | 1 +...... + 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +mm_interface.F:3306:34: + + 3306 | call ga_dgop(msg_qmmm_force,grms,1,'+') + | 1 +...... + 3361 | call ga_dgop(msg_qmmm_force,g,3*nt,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +mm_interface.F:3967:11: + + 441 | call ga_brdcst(msg_qmmm_misc,mm_read_frame, + | 2 +...... + 3967 | > ns, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -34255,6 +34287,7 @@ Compiling qmd_init.F... 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)) @@ -34339,8 +34372,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_input.F... -Compiling qmd_start.F... qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -34357,6 +34388,8 @@ 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling qmd_start.F... +Compiling task_qmd.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34387,11 +34420,11 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling task_qmd.F... 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)) @@ -34400,8 +34433,8 @@ 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_thermostat.F... Compiling qmd_kinetic.F... +Compiling qmd_write_trj.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34417,7 +34450,8 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_write_trj.F... +Compiling qmd_write_rst.F... +Compiling qmd_ran1.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34433,7 +34467,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_write_rst.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34449,6 +34482,7 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_gasdev.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34539,8 +34573,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_ran1.F... -Compiling qmd_gasdev.F... Compiling qmd_randomize.F... Compiling qmd_nucl_pos.F... qmd_common.fh:34:29: @@ -34559,8 +34591,6 @@ | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_nucl_vel.F... -Compiling qmd_read_rst.F... -Compiling qmd_gamdev.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34576,6 +34606,9 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_read_rst.F... +Compiling qmd_gamdev.F... +Compiling qmd_sumno.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34591,7 +34624,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_sumno.F... Compiling qmd_fix_momentum.F... Compiling qmd_freeze_inactive.F... qmd_common.fh:34:29: @@ -34628,6 +34660,7 @@ Compiling qmd_energy.F... Compiling qmd_coup.F... Compiling qmd_move_civecs.F... +Compiling qmd_elec_prop.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34643,7 +34676,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_elec_prop.F... Compiling qmd_tdks_enmo.F... qmd_common.fh:34:29: @@ -34675,6 +34707,21 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmd_common.fh:34:29: + + 34 | common/qmd_thermostats/do_berendsen,tau, + | 1 +Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmd_common.fh:34:29: + + 34 | common/qmd_thermostats/do_berendsen,tau, + | 1 +Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmd_common.fh:34:29: + + 34 | common/qmd_thermostats/do_berendsen,tau, + | 1 +Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -34715,22 +34762,8 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 -Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_common.fh:34:29: - - 34 | common/qmd_thermostats/do_berendsen,tau, - | 1 -Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_common.fh:34:29: - - 34 | common/qmd_thermostats/do_berendsen,tau, - | 1 -Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_common.fh:34:29: - - 34 | common/qmd_thermostats/do_berendsen,tau, - | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_tddft_enmo.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34796,7 +34829,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_tddft_enmo.F... qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -34821,6 +34853,7 @@ | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_namd_init.F... +Compiling qmd_namd_input.F... qmd_namd_init.F:72:49: 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -34844,8 +34877,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_namd_input.F... -Compiling qmd_set_den.F... qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -34854,6 +34885,7 @@ 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(4)/REAL(8)). +Compiling qmd_set_den.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34871,6 +34903,7 @@ Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] Compiling qmd_coords_vels.F... Compiling qmd_civecs_read.F... +Compiling qmd_property.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34886,7 +34919,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_property.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34911,14 +34943,6 @@ 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 - | 2 -...... - 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling et_input.F... et_input.F:51:60: @@ -34929,6 +34953,14 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling et_det.F... +et_calc.F:632:53: + + 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then + | 2 +...... + 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling et_2e.F... Compiling et_movecs_read.F... et_movecs_read.F:106:43: @@ -34951,6 +34983,15 @@ Compiling tce_input.F... Compiling tce_init.F... Compiling tce_energy.F... +Compiling tce_energy_fragment.F... +tce_energy_fragment.F:70:56: + + 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) + | 2 +...... + 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). tce_input.F:149:54: 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -35151,16 +35192,6 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling tce_energy_fragment.F... -tce_energy_fragment.F:70:56: - - 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) - | 2 -...... - 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Making all in include Compiling tce_tile.F... tce_tile.F:207:50: @@ -35170,110 +35201,72 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Making all in include Making all in diis -Compiling tce_diis.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t1.F... -Compiling tce_jacobi_t2.F... Compiling tce_ao1e.F... Compiling tce_mo1e.F... -Compiling tce_jacobi_t3.F... Compiling tce_ao2e.F... -Compiling tce_jacobi_t4.F... Compiling tce_filename.F... Compiling createfile.F... -Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... Compiling deletefile.F... -Compiling tce_jacobi_l4.F... +Compiling tce_diis.F... Compiling reconcilefile.F... Compiling dratoga.F... Compiling gatodra.F... -Compiling tce_jacobi_x1.F... Compiling gatoeaf.F... -Compiling tce_jacobi_x2.F... Compiling get_block.F... Compiling put_block.F... -Compiling tce_jacobi_x3.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... Compiling add_block.F... -Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_t1.F... Compiling tce_tidy.F... -Compiling tce_jacobi_y1.F... Compiling sf_test.F... -Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_t2.F... Compiling hbar.F... -Compiling tce_jacobi_y3.F... Compiling tce_mo2e.F... -Compiling tce_jacobi_y4.F... Compiling tce_mo1e_offset.F... -Compiling tce_jacobi_t3a.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... +Compiling tce_jacobi_t3.F... Compiling tce_guess_t1.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... Compiling tce_guess_t2.F... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a -Making all in diis2 +Compiling tce_jacobi_t4.F... Compiling tce_zero.F... Compiling tce_print_x1.F... -Compiling tce_diis2.F... -Compiling tce_jacobi_tr1.F... +Compiling tce_jacobi_l1.F... Compiling tce_print_x2.F... -Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_tr3.F... -Compiling tce_jacobi_tr4.F... -Compiling tce_jacobi_lr1.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... -Compiling tce_jacobi_lr4.F... +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... Compiling tce_residual_t1.F... +Compiling tce_jacobi_x1.F... Compiling tce_residual_t2.F... +Compiling tce_jacobi_x2.F... Compiling tce_residual_t3.F... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a -Making all in gradients +Compiling tce_jacobi_x3.F... Compiling tce_residual_t4.F... -Compiling tce_gradient.F... +Compiling tce_jacobi_x4.F... Compiling ma_pack.F... Compiling sf_print.F... -tce_gradient.F:325:54: - - 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -tce_gradient.F:940:54: - - 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling tce_jacobi_y1.F... Compiling ma_print_compact.F... Compiling ma_scale.F... Compiling copyfile.F... Compiling ddotfile.F... +Compiling tce_jacobi_y2.F... Compiling daxfile.F... +Compiling tce_jacobi_y3.F... Compiling daxpyfile.F... Compiling dscalfile.F... -Compiling ccsd_energy.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... Compiling tce_aod1.F... -Compiling ccsd_left.F... -Compiling ccsd_gradient.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... Compiling tce_nud1.F... Compiling tce_mod1.F... -Compiling ccsd_1pdm_hh_mo.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... @@ -35285,42 +35278,46 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ccsd_1pdm_pp_mo.F... Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... -Compiling ccsd_1pdm_hp_mo.F... -Compiling ccsd_1pdm_ph_mo.F... -Compiling ccsd_2pdm_hhhh_mo.F... -Compiling ccsd_2pdm_hhhp_mo.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o +ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Compiling tce_eom_ydiagon.F... -Compiling ccsd_2pdm_hhpp_mo.F... -Compiling ccsd_2pdm_hphh_mo.F... +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a +Making all in diis2 Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... +Compiling tce_diis2.F... Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... Compiling tce_x3_offset.F... +Compiling tce_jacobi_tr1.F... +Compiling tce_jacobi_tr2.F... Compiling tce_x4_offset.F... +Compiling tce_jacobi_tr3.F... +Compiling tce_jacobi_tr4.F... Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... -Compiling ccsd_2pdm_hphp_mo.F... +Compiling tce_jacobi_lr1.F... Compiling tce_mbpt2.F... +Compiling tce_jacobi_lr2.F... Compiling tce_restricted.F... Compiling tce_hash.F... +Compiling tce_jacobi_lr3.F... Compiling get_hash_block.F... Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... -Compiling ccsd_2pdm_hppp_mo.F... +Compiling tce_jacobi_lr4.F... Compiling tce_x3a_offset.F... -Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_cholesky.F... tce_cholesky.F:58:53: @@ -35336,57 +35333,93 @@ Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... Compiling get_block_ind_sf.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a +Making all in gradients Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... +Compiling tce_gradient.F... +tce_gradient.F:325:54: + + 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +tce_gradient.F:940:54: + + 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 2 +...... + 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... +Compiling ccsd_energy.F... +Compiling ccsd_left.F... +Compiling ccsd_gradient.F... +Compiling ccsd_1pdm_hh_mo.F... +Compiling ccsd_1pdm_pp_mo.F... +Compiling ccsd_1pdm_hp_mo.F... +Compiling ccsd_1pdm_ph_mo.F... +Compiling ccsd_2pdm_hhhh_mo.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... +Compiling ccsd_2pdm_hhhp_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... +Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... -Compiling ccsd_2pdm_pphp_mo.F... +Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_2pdm_pphh_mo.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... +Compiling ccsd_2pdm_pphp_mo.F... Compiling tce_restart.F... Compiling ccsd_2pdm_pppp_mo.F... +Compiling tce_restart_triples.F... Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... Compiling zvec_x_a_c_b.F... -Compiling tce_restart_triples.F... Compiling zvec_x_a_d.F... +Compiling tce_restart_quadruples.F... Compiling zvec_x_a_e_a.F... Compiling zvec_x_a_e_b.F... Compiling zvec_x_a_f_a.F... Compiling zvec_x_a_f_b.F... Compiling zvec_x_b_a_a.F... Compiling zvec_x_b_a_b.F... -Compiling tce_restart_quadruples.F... Compiling zvec_x_b_b_a.F... Compiling zvec_x_b_b_b.F... -Compiling zvec_x_b_c.F... -Compiling zvec_x_b_d_a.F... -Compiling zvec_x_b_d_b.F... -Compiling zvec_x_b_e_a.F... Compiling tce_dens_hh_offset.F... -Compiling zvec_x_b_e_b.F... Compiling tce_dens_hp_offset.F... +Compiling zvec_x_b_c.F... Compiling tce_dens_pp_offset.F... -Compiling zvec_x_b_f.F... +Compiling zvec_x_b_d_a.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... +Compiling zvec_x_b_d_b.F... Compiling get_mo_rdm_hp.F... +Compiling zvec_x_b_e_a.F... Compiling get_mo_rdm_ph.F... -Compiling zvec_x_c_a.F... +Compiling zvec_x_b_e_b.F... Compiling get_mo_rdm_pp.F... +Compiling zvec_x_b_f.F... Compiling ao_rdm_write.F... +Compiling zvec_x_c_a.F... Compiling tce_prop_start.F... Compiling tce_property.F... -Compiling zvec_x_c_b.F... Compiling tce_diagnose_t1.F... +Compiling zvec_x_c_b.F... Compiling tce_fourindex_driver.F... Compiling ccsd_zvec.F... Compiling tce_fock_create.F... Compiling tce_multipole_create.F... +Compiling wdm_hh_mo_a.F... Compiling tce_reference_check.F... tce_reference_check.F:43:53: @@ -35398,90 +35431,139 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_fourindex_cleanup.F... Compiling tce_fock_destroy.F... +Compiling wdm_hh_mo_b_a_a.F... Compiling tce_multipole_destroy.F... -Compiling wdm_hh_mo_a.F... +Compiling wdm_hh_mo_b_a_b.F... Compiling tce_create_t1.F... +Compiling wdm_hh_mo_b_b_a.F... Compiling tce_create_t2.F... +Compiling wdm_hh_mo_b_b_b.F... +Compiling wdm_hh_mo_c_a.F... Compiling tce_create_t3.F... -Compiling wdm_hh_mo_b_a_a.F... Compiling tce_create_t4.F... +Compiling wdm_hh_mo_c_b_a.F... Compiling tce_create_x1.F... -Compiling wdm_hh_mo_b_a_b.F... Compiling tce_create_x2.F... +Compiling wdm_hh_mo_c_b_b.F... +Compiling wdm_hh_mo_c_c_a.F... Compiling tce_create_x3.F... -Compiling wdm_hh_mo_b_b_a.F... Compiling tce_create_x4.F... +Compiling wdm_hh_mo_c_c_b.F... Compiling tce_create_y1.F... -Compiling wdm_hh_mo_b_b_b.F... +Compiling wdm_hh_mo_c_d.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... -Compiling wdm_hh_mo_c_a.F... +Compiling wdm_hh_mo_c_e_a.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... +Compiling wdm_hh_mo_c_e_b.F... +Compiling wdm_hh_mo_c_f_a.F... Compiling tce_clone_x3.F... -Compiling wdm_hh_mo_c_b_a.F... Compiling tce_clone_x4.F... +Compiling wdm_hh_mo_c_f_b.F... +Compiling wdm_hh_mo_d.F... Compiling tce_clone_y1.F... -Compiling wdm_hh_mo_c_b_b.F... Compiling tce_clone_y2.F... +Compiling wdm_hp_mo_a.F... +Compiling wdm_hp_mo_b_a_a.F... Compiling tce_clone_y3.F... -Compiling wdm_hh_mo_c_c_a.F... -Compiling wdm_hh_mo_c_c_b.F... Compiling tce_clone_y4.F... +Compiling wdm_hp_mo_b_a_b.F... Compiling tce_t1_offset_new.F... -Compiling wdm_hh_mo_c_d.F... -Compiling wdm_hh_mo_c_e_a.F... +Compiling wdm_hp_mo_b_b_a.F... Compiling tce_t2_offset_new.F... +Compiling wdm_hp_mo_b_b_b.F... Compiling tce_t3_offset_new.F... +Compiling wdm_hp_mo_b_c.F... +Compiling wdm_hp_mo_b_d_a.F... Compiling tce_t4_offset_new.F... -Compiling wdm_hh_mo_c_e_b.F... +Compiling wdm_hp_mo_b_d_b.F... +Compiling wdm_hp_mo_b_e_a.F... Compiling tce_x1_offset_new.F... +Compiling wdm_hp_mo_b_e_b.F... +Compiling wdm_hp_mo_b_f.F... Compiling tce_x2_offset_new.F... -Compiling wdm_hh_mo_c_f_a.F... Compiling tce_x3_offset_new.F... +Compiling wdm_hp_mo_c.F... Compiling tce_x4_offset_new.F... -Compiling wdm_hh_mo_c_f_b.F... +Compiling wdm_pp_mo_a.F... +Compiling wdm_pp_mo_b_a_a.F... +Compiling wdm_pp_mo_b_a_b.F... +Compiling wdm_pp_mo_b_b_a.F... Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... -Compiling wdm_hh_mo_d.F... +Compiling wdm_pp_mo_b_b_b.F... +Compiling wdm_pp_mo_b_c.F... Compiling tce_y3_offset_new.F... +Compiling wdm_pp_mo_b_d_a.F... Compiling tce_y4_offset_new.F... -Compiling wdm_hp_mo_a.F... +Compiling wdm_pp_mo_b_d_b.F... +Compiling wdm_pp_mo_b_e_a.F... Compiling tce_ccsd_driver.F... +Compiling wdm_pp_mo_b_e_b.F... +Compiling wdm_pp_mo_b_f.F... Compiling tce_ccsdt_driver.F... -Compiling wdm_hp_mo_b_a_a.F... -Compiling wdm_hp_mo_b_a_b.F... Compiling tce_ccsdtq_driver.F... -Compiling wdm_hp_mo_b_b_a.F... +Compiling tce_grad_tidy.F... Compiling tce_ccsd_perturbative.F... -Compiling wdm_hp_mo_b_b_b.F... -Compiling wdm_hp_mo_b_c.F... +Compiling tce_ccsd_1prdm.F... +Compiling tce_dens_hhhh_offset.F... +Compiling tce_dens_hhhp_offset.F... +Compiling tce_dens_hhpp_offset.F... Compiling tce_ccsd_lambda_perturbative.F... -Compiling wdm_hp_mo_b_d_a.F... +Compiling tce_dens_hphh_offset.F... +Compiling tce_dens_hphp_offset.F... Compiling tce_ccsd_lambda_driver.F... +Compiling tce_dens_hppp_offset.F... +Compiling tce_dens_pphh_offset.F... Compiling tce_ccsdt_lambda_driver.F... -Compiling wdm_hp_mo_b_d_b.F... +Compiling tce_dens_pphp_offset.F... +Compiling tce_dens_pppp_offset.F... Compiling tce_ccsdtq_lambda_driver.F... -Compiling wdm_hp_mo_b_e_a.F... +Compiling tce_zvec_x1_offset.F... Compiling tce_ccsd_response_driver.F... +Compiling tce_2pdm_offset.F... +Compiling put_2pdm_hhhh.F... Compiling tce_ccsdt_response_driver.F... -Compiling wdm_hp_mo_b_e_b.F... +Compiling put_2pdm_hhhp.F... Compiling tce_ccsdtq_response_driver.F... +Compiling put_2pdm_hhpp.F... Compiling tce_ccsd_symm_polar.F... -Compiling wdm_hp_mo_b_f.F... +Compiling put_2pdm_hphh.F... Compiling tce_ccsdt_symm_polar.F... -Compiling wdm_hp_mo_c.F... +Compiling put_2pdm_hphp.F... Compiling tce_ccsdtq_symm_polar.F... +Compiling put_2pdm_hppp.F... Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... -Compiling wdm_pp_mo_a.F... +Compiling put_2pdm_pphh.F... Compiling tce_ccsd_hyperpolar.F... -Compiling wdm_pp_mo_b_a_a.F... +Compiling put_2pdm_pphp.F... +Compiling put_2pdm_pppp.F... +Compiling tce_1pdm_offset.F... +Compiling put_1pdm_hh.F... +Compiling put_1pdm_hp.F... +Compiling put_1pdm_ph.F... Compiling tce_ao2e_new.F... -Compiling wdm_pp_mo_b_a_b.F... -Compiling wdm_pp_mo_b_b_a.F... +Compiling put_1pdm_ph_2.F... +Compiling put_1pdm_pp.F... +Compiling put_1pwdm_hp.F... +Compiling ao_tiles.F... +Compiling btrans1.F... +Compiling ao_1prdm_write.F... Compiling tce_mo2e_new.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)) + | 2 + 201 | $ ocdfit = .false. + 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling tce_tile_new.F... tce_tile_new.F:112:50: @@ -35491,8 +35573,11 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling wdm_pp_mo_b_b_b.F... +Compiling tce_grad2.F... +Compiling sym_2pdm_ao.F... +Compiling btrans2.F... Compiling tce_init_new.F... +Compiling eomccsd_energy.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -35533,91 +35618,45 @@ 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_pp_mo_b_c.F... -Compiling wdm_pp_mo_b_d_a.F... -Compiling wdm_pp_mo_b_d_b.F... +Compiling eomccsd_left.F... +Compiling eomccsd_gradients.F... +Compiling eomccsd_1pdm_hh_mo.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... -Compiling wdm_pp_mo_b_e_a.F... +Compiling eomccsd_1pdm_pp_mo.F... +Compiling tce_eomccsd_1prdm.F... +Compiling eomccsd_2pdm_hhhh_mo.F... +Compiling eomccsd_2pdm_hhhp_mo.F... +Compiling eomccsd_2pdm_hhpp_mo.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... -Compiling wdm_pp_mo_b_e_b.F... -Compiling wdm_pp_mo_b_f.F... -Compiling tce_grad_tidy.F... -Compiling tce_ccsd_1prdm.F... -Compiling tce_dens_hhhh_offset.F... -Compiling tce_dens_hhhp_offset.F... -Compiling tce_dens_hhpp_offset.F... -Compiling tce_dens_hphh_offset.F... -Compiling tce_dens_hphp_offset.F... -Compiling tce_dens_hppp_offset.F... -Compiling tce_dens_pphh_offset.F... -Compiling tce_dens_pphp_offset.F... -Compiling tce_dens_pppp_offset.F... -Compiling tce_zvec_x1_offset.F... -Compiling tce_2pdm_offset.F... -Compiling put_2pdm_hhhh.F... -Compiling put_2pdm_hhhp.F... +Compiling eomccsd_2pdm_hphh_mo.F... +Compiling eomccsd_2pdm_hphp_mo.F... +Compiling eomccsd_2pdm_hppp_mo.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling put_2pdm_hhpp.F... +Compiling eomccsd_2pdm_pphh_mo.F... +Compiling eomccsd_2pdm_pphp_mo.F... Compiling tce_ao2e_disk.F... -Compiling put_2pdm_hphh.F... -Compiling put_2pdm_hphp.F... -Compiling put_2pdm_hppp.F... -Compiling put_2pdm_pphh.F... -Compiling put_2pdm_pphp.F... -Compiling put_2pdm_pppp.F... Compiling tce_mo2e_disk.F... -Compiling tce_1pdm_offset.F... -Compiling put_1pdm_hh.F... -Compiling put_1pdm_hp.F... -Compiling put_1pdm_ph.F... Compiling tce_mo2e_disk_2eorb.F... -Compiling put_1pdm_ph_2.F... -Compiling put_1pdm_pp.F... -Compiling put_1pwdm_hp.F... -Compiling ao_tiles.F... -Compiling btrans1.F... -Compiling ao_1prdm_write.F... -Compiling tce_gradients_doit.F... -Compiling tce_grad_force.F... -tce_grad_force.F:202:63: - - 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 201 | $ ocdfit = .false. - 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling tce_grad1.F... +Compiling eomccsd_2pdm_pppp_mo.F... +Compiling eomccsd_z1.F... Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_grad2.F... -Compiling sym_2pdm_ao.F... -Compiling btrans2.F... -Compiling eomccsd_energy.F... +Compiling eomccsd_z2.F... Compiling tce_mo2e_incore_2eorb_split.F... Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling eomccsd_left.F... Compiling tce_mo2e_offset_intorb_hybrid.F... Compiling tce_mo2e_2emet3.F... -Compiling eomccsd_gradients.F... -Compiling eomccsd_1pdm_hh_mo.F... Compiling tce_mo2e_2emet3_n5.F... Compiling tce_mo2e_2emet4.F... -Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... -Compiling tce_eomccsd_1prdm.F... Compiling ccsd_qr_beta.F... -Compiling eomccsd_2pdm_hhhh_mo.F... -Compiling eomccsd_2pdm_hhhp_mo.F... Compiling tce_dgeev.F... -Compiling eomccsd_2pdm_hhpp_mo.F... Compiling tce_schmidt.F... Compiling tensor_read_write.F... -Compiling eomccsd_2pdm_hphh_mo.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -35635,33 +35674,26 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_diis_act.F... -Compiling eomccsd_2pdm_hphp_mo.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling eomccsd_2pdm_pphh_zvec_mo.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling tce_t2a_offset.F... -Compiling eomccsd_2pdm_hppp_mo.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... -Compiling new4ind_N5_osu.F... new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling eomccsd_2pdm_pphh_mo.F... +Compiling new4ind_N5_osu.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling eomccsd_1pdm_hp_mo.F... +Compiling eomccsd_1pdm_ph_mo.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling eomccsd_x1_grad.F... Compiling tce_eom_xguess.F... Compiling tce_eom_yguess.F... Compiling ma_transpose.F... -Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... -Compiling eomccsd_z1.F... -Compiling eomccsd_z2.F... -Compiling eomccsd_2pdm_pphh_zvec_mo.F... -Compiling eomccsd_1pdm_hp_mo.F... -Compiling eomccsd_1pdm_ph_mo.F... -Compiling eomccsd_x1_grad.F... Compiling eomccsd_x2_grad.F... Compiling tce_eom_xdiagon_grad.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock @@ -35764,6 +35796,7 @@ 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) @@ -35774,7 +35807,6 @@ 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: @@ -35804,8 +35836,6 @@ Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... -Compiling m2_dot_m1t1.F... -Compiling ccsd_t_restart.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -35826,6 +35856,8 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling m2_dot_m1t1.F... +Compiling ccsd_t_restart.F... ccsd_t_restart.F:82:21: 59 | 1 ccsd_t_restart_begin)) then @@ -35860,26 +35892,6 @@ 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... cr_eomccsd_t_gr.F:143:72: @@ -35901,6 +35913,26 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here +cr_eomccsd_t.F:265:72: + + 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +cr_eomccsd_t.F:83:21: + + 83 | integer k_right,l_right !r0*M3(T1,T2) + | ^ +note: 'k_right' declared here +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 t2t12.F... Compiling nr0.F... Compiling c1excit2.F... @@ -36077,85 +36109,85 @@ Compiling c1v.F... Compiling c2vt1_s.F... Compiling emb1.F... -emb1.F:303:72: +Compiling emb2.F... +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: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 -Compiling emb2.F... -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: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 Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock @@ -36264,8 +36296,8 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cisdtq_e.o cisdtq_c1.o cisdtq_c2.o cisdtq_c3.o cisdtq_c4.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_act -Compiling ccsd_t1a.F... Compiling ccsd_ea.F... +Compiling ccsd_t1a.F... Compiling ccsd_t2a.F... Compiling activity.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock @@ -36282,6 +36314,7 @@ Compiling cr_ccsd_t_E_act.F... Compiling cr_eomccsd_t_act.F... Compiling q3rexpt2_act.F... +Compiling cr_ccsd_t_N_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) @@ -36302,9 +36335,9 @@ 86 | integer k_left,l_left | ^ note: 'k_left' declared here -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) @@ -36325,7 +36358,6 @@ 86 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cr_ccsd_t_E_act.o cr_eomccsd_t_act.o q3rexpt2_act.o cr_ccsd_t_N_act.o creomccsd_t_n2_act_mem.o cr_eomccsd_tasim.o cr_eomt_simac.o ccsd_t_d_act.o @@ -37585,6 +37617,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling tce_mrcc_energy.F... Compiling tce_mrcc_readref.F... +Compiling tce_mrcc_calcexcit.F... +Compiling tce_mrcc_sortint.F... +Compiling tce_mrcc_tile.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -37606,10 +37641,6 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Making all in ccsd -Compiling tce_mrcc_calcexcit.F... -Compiling tce_mrcc_sortint.F... -Compiling tce_mrcc_tile.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -37618,30 +37649,25 @@ 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling mr_ccsd_e.F... -Compiling mr_ccsd_t1.F... -Compiling mr_ccsd_t2.F... Compiling tce_mrcc_macpy.F... Compiling tce_mrcc_fillindexarray.F... Compiling tce_mrcc_uhf.F... Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... +Making all in ccsd Compiling tce_mrcc_mo2e.F... Compiling tce_mrcc_ao2e.F... -Compiling mr_ccsd_dcl.F... -Compiling T2_C2_1.F... Compiling tce_subnxtask.F... Compiling tce_mrcc_sublock.c... Compiling eaf_mrcc.F... Compiling tce_t3ac_offset.F... -Compiling T2_C2.F... Compiling tce_t4ac_offset.F... -Compiling T2_pg_C2_1.F... Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... -Compiling T2_pg_C2.F... +Compiling tce_mrcc_diis.F... +Compiling mr_ccsd_e.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -37658,9 +37684,9 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... +Compiling mr_ccsd_t1.F... Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... Compiling tce_mrcc_diis_tidy.F... @@ -37675,8 +37701,14 @@ Compiling tce_mrcc_diis_save.F... Compiling tce_mrcc_diis_new.F... Compiling tce_mrcc_create_cas1.F... +Compiling mr_ccsd_t2.F... Compiling atpart_nalength_mrcc.F... +Compiling mr_ccsd_dcl.F... +Compiling T2_C2_1.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... +Compiling T2_C2.F... +Compiling T2_pg_C2_1.F... +Compiling T2_pg_C2.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a mr_ccsd_e.o mr_ccsd_t1.o mr_ccsd_t2.o mr_ccsd_dcl.o T2_C2_1.o T2_C2.o T2_pg_C2_1.o T2_pg_C2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a @@ -37734,6 +37766,7 @@ Compiling mm_data.F... Compiling mm_coords.F... Compiling mm_vdw.F... +Compiling mm_bond.F... mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -37760,10 +37793,10 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling mm_bond.F... Compiling mm_bond_coords.F... Compiling mm_link.F... Compiling mm_geom.F... +Compiling mm_vdw_coords.F... mm_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) @@ -37782,14 +37815,14 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling mm_vdw_coords.F... Compiling mm_bq.F... +Compiling mm_neb.F... +Compiling mm_cons.F... mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling mm_neb.F... mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, @@ -37805,7 +37838,14 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling mm_cons.F... +mm_cons.F:68:29: + + 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) + | 2 +...... + 68 | + ns,dbl_mb(i_as))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). mm_neb.F:46:52: 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) @@ -37819,14 +37859,6 @@ 143 | & call errquit("error getting crdparm "//pname,0 -1) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -mm_cons.F:68:29: - - 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) - | 2 -...... - 68 | + ns,dbl_mb(i_as))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmm.a mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmm.a @@ -38016,25 +38048,10 @@ ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libccca.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libccca.a Making libraries in dimqm -Compiling dimqm_input.F... Compiling dimpar_input.F... +Compiling dimqm_input.F... +Compiling dimqm_main.F... Compiling dimqm_prep.F... -dimqm_input.F:159:55: - - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -38059,7 +38076,22 @@ 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_input.F:159:55: + + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +dimpar_input.F:265:38: + + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 +...... + 265 | $ mt_int, 1, iexp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -38099,7 +38131,6 @@ Compiling dimqm_iterative.F... Compiling qmr_real.F... Compiling qmr_complex.F... -Compiling matvecReal.F... qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -38108,6 +38139,7 @@ 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) @@ -38130,6 +38162,8 @@ Compiling dimqm_EqmN.F... Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... +Compiling dimqm_printDipole.F... +Compiling dimqm_Dens2Dipoles.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -38138,10 +38172,9 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(4)). -Compiling dimqm_printDipole.F... -Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -38150,7 +38183,6 @@ 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/CHARACTER(*)). -Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... dimqm_addop.F:294:63: @@ -38209,14 +38241,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling seeded_qmr_real.F... -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling qmr_seed_real.F... seeded_qmr_real.F:121:38: 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) @@ -38225,7 +38250,14 @@ 121 | $ mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling qmr_seed_real.F... +dimqm_lclfld.F:199:21: + + 81 | call ga_zero(g_dipel_i) + | 2 +...... + 199 | call ga_zero(g_dim_r) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) @@ -38235,6 +38267,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) @@ -38251,7 +38284,6 @@ 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling dimqm_tidy.F... Compiling qmr_seed_complex.F... qmr_seed_complex.F:202:36: @@ -38270,7 +38302,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -38294,6 +38325,7 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling dimqm_broadcast.F... dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -38326,7 +38358,6 @@ Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... dimqm_util.F:73:57: 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -38343,6 +38374,7 @@ 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(4)/LOGICAL(4)). +Compiling dimqm_addop_uhf.F... dimqm_addop_uhf.F:454:33: 449 | $ g_dcv, 1, nbf, 1, nbf, @@ -38447,6 +38479,7 @@ Compiling gwmol.F... Compiling ga_chol_inv_seq.F... Compiling gw_input.F... +Compiling gw_defaults.F... gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -38487,7 +38520,6 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_defaults.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. @@ -38516,8 +38548,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling gw_vxc.F... -Compiling gw_donewton.F... Compiling gw_cdgw.F... +Compiling gw_donewton.F... Compiling gw_cdgw_buildin.F... Compiling gw_cdgw_newton.F... gw_cdgw_newton.F:87:28: @@ -38536,6 +38568,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling gw_cdgw_graph.F... +Compiling gw_analytic.F... gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -38544,8 +38577,8 @@ 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling gw_analytic.F... Compiling gw_analytic_newton.F... +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) @@ -38561,7 +38594,6 @@ 204 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling gw_analytic_graph.F... gw_analytic_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) @@ -38707,8 +38739,8 @@ Compiling ysytrf.F... Compiling ysytrs.F... Compiling ysymm.F... -Compiling ysymv.F... Compiling ysyr2k.F... +Compiling ysymv.F... Compiling ytrmm.F... Compiling ytrtri.F... Compiling jlacp2.F... @@ -38740,8 +38772,8 @@ make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' Compiling util_module_avail.F... -Compiling util_version.F... Compiling util_nwchem_version.F... +Compiling util_version.F... Compiling util_scalapack_info.F... Making all in md5 make[3]: Nothing to be done for '/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a'. @@ -39252,12 +39284,14 @@ 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/4400/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/4400/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/30425 and its subdirectories -I: Current time: Tue Dec 31 04:30:05 -12 2024 -I: pbuilder-time-stamp: 1735662605 +I: removing directory /srv/workspace/pbuilder/4400 and its subdirectories +I: Current time: Wed Jan 1 09:33:23 +14 2025 +I: pbuilder-time-stamp: 1735673603