Diff of the two buildlogs: -- --- b1/build.log 2025-01-05 00:39:41.965749391 +0000 +++ b2/build.log 2025-01-05 03:15:35.654719352 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sat Jan 4 08:39:01 -12 2025 -I: pbuilder-time-stamp: 1736023141 +I: Current time: Sun Jan 5 14:41:22 +14 2025 +I: pbuilder-time-stamp: 1736037682 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -34,52 +34,84 @@ 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/2306/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/7215/tmp/hooks/D01_modify_environment starting +debug: Running on virt64b. +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 Jan 5 00:43 /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/7215/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/7215/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='trixie' - 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=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=arm + HOST_ARCH=armhf IFS=' ' - INVOCATION_ID='9ff27d5595da4d6293a32a08a0c421ca' - 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='2306' - PS1='# ' - PS2='> ' + INVOCATION_ID=b2ca2c6cd7024646869000fc50233f42 + 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=7215 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.r0NfeM4j/pbuilderrc_F2jW --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.r0NfeM4j/b1 --logfile b1/build.log nwchem_7.2.3-7.dsc' - SUDO_GID='113' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://10.0.0.15:3142/' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.r0NfeM4j/pbuilderrc_CuxP --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.r0NfeM4j/b2 --logfile b2/build.log nwchem_7.2.3-7.dsc' + SUDO_GID=113 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://10.0.0.15:3142/ I: uname -a - Linux ff4a 6.1.0-28-armmp-lpae #1 SMP Debian 6.1.119-1 (2024-11-22) armv7l GNU/Linux + Linux i-capture-the-hostname 6.1.0-28-arm64 #1 SMP Debian 6.1.119-1 (2024-11-22) aarch64 GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2306/tmp/hooks/D02_print_environment finished +I: user script /srv/workspace/pbuilder/7215/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -256,7 +288,7 @@ Get: 107 http://deb.debian.org/debian trixie/main armhf pkgconf armhf 1.8.1-4 [26.1 kB] Get: 108 http://deb.debian.org/debian trixie/main armhf python3.12-dev armhf 3.12.8-3 [506 kB] Get: 109 http://deb.debian.org/debian trixie/main armhf python3-dev armhf 3.12.8-1 [26.1 kB] -Fetched 56.9 MB in 4s (12.8 MB/s) +Fetched 56.9 MB in 2s (34.7 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 ... 19679 files and directories currently installed.) @@ -619,8 +651,8 @@ Setting up tzdata (2024b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Sat Jan 4 20:43:40 UTC 2025. -Universal Time is now: Sat Jan 4 20:43:40 UTC 2025. +Local time is now: Sun Jan 5 00:44:20 UTC 2025. +Universal Time is now: Sun Jan 5 00:44:20 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -735,7 +767,11 @@ 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/7215/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/7215/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 @@ -744,12 +780,11 @@ dpkg-buildpackage: info: host architecture armhf fakeroot debian/rules clean dh clean --with python3 -libfakeroot internal error: payload not recognized! debian/rules override_dh_auto_clean 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"" @@ -758,34 +793,32 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.F +for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ + sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ +done echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$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 -echo "CONFIG_LIBS = " >> 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 +cat util_module_avail_F.end >> ../util/util_module_avail.F echo corresponding to these libraries: >> NWCHEM_CONFIG -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo 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 "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "No extra configuration libraries were added " >> 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 -cat util_module_avail_F.end >> ../util/util_module_avail.F -libfakeroot internal error: payload not recognized! ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** -libfakeroot internal error: payload not recognized! ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.2.3/lib/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.3/lib/LINUX @@ -794,23 +827,17 @@ rm -f nwchem nwchem_prof nwchem_test core *.o *.a *.trace makefile.bak rm -f *~ \#*\# Making realclean in tools -libfakeroot internal error: payload not recognized! make[3]: warning: -j1 forced in makefile: resetting jobserver mode. Making realclean in include -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f *.h *.fh rm -f *~ \#*\# Making realclean in basis -libfakeroot internal error: payload not recognized! ( cd /build/reproducible-path/nwchem-7.2.3/src/config; make /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x ; ) -libfakeroot internal error: payload not recognized! gcc -g -o /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x depend.c /bin/rm -f depend.o /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt testbasis testbasis.o libcheck if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo basis.o bas_input.o bas_contrib.o bas_checksum.o basisP.o bas_blas.o bas_blasP.o bas_vec_info.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ @@ -832,13 +859,9 @@ fi ; rm -f dependencies Making realclean in inp -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt test.o test hnd_rdfree.o hnd_rdfree if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo c_inp.o hnd_rdfree.o inp.o inp_irange.o inp_ilist.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ @@ -851,7 +874,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a make clean -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/libnwctask.a ] ; then \ echo input_parse.o input_mem.o memory_input.o input_set.o input_title.o get_inp_file.o memory_def.o speech_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwctask.a ; \ @@ -864,10 +886,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -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/libnwcutil.a ] ; then \ echo pstat_init.o pstat_term.o pstat_alloc.o pstat_on.o pstat_off.o pstat_pr_all.o pstat_free.o pstat_pr_han.o pstat_pr_det.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ @@ -920,9 +938,7 @@ fi ; rm -f dependencies Making realclean in symmetry -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -934,12 +950,8 @@ fi ; rm -f dependencies Making realclean in util -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! bash: line 1: /build/reproducible-path/nwchem-7.2.3/src/tools/install/bin/ga-config: No such file or directory /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! bash: line 1: /build/reproducible-path/nwchem-7.2.3/src/tools/install/bin/ga-config: No such file or directory Making realclean in md5 rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a @@ -983,14 +995,12 @@ neblw2.f sneblw2.f sstebz3.f rm -f F*.f (cd ./comm; make clean) -libfakeroot internal error: payload not recognized! rm -f *.o rm -f mxbrod.f rm -f mxcombv1.f rm -f mxsubs.f rm -f sum.f peigs_dgop.f (cd ./ctof; make clean) -libfakeroot internal error: payload not recognized! rm -f *.o rm -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpeigs.a rm -f peigs_stamp.LINUX include_stamp @@ -998,7 +1008,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a make clean -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/libperfm.a ] ; then \ echo perfm_start.o perfm_end.o perfm_flop.o dist.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a ; \ @@ -1008,13 +1017,9 @@ fi ; rm -f dependencies Making realclean in bq -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a make clean -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -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/libbq.a ] ; then \ echo bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a ; \ @@ -1024,19 +1029,9 @@ fi ; rm -f dependencies Making realclean in cons -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a make clean -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -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/libcons.a ] ; then \ echo cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a ; \ @@ -1047,8 +1042,6 @@ rm -f dependencies Making realclean in NWints /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! Making realclean in simint Making realclean in module rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwints.a @@ -1326,7 +1319,6 @@ rm -f dependencies Making realclean in atomscf /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libguess.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -1382,7 +1374,6 @@ rm -f dependencies Making realclean in moints /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmoints.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -1740,7 +1731,6 @@ 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 \ @@ -1954,7 +1944,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/librimp2.a make clean -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/librimp2.a ] ; then \ echo rimp2_v_e2.o mk_1d_shdist.o ga_by_shells.o xf3ci_step12.o xf3ci_step3.o xform_3cints.o occ_ranges.o rimp2_xf.o close_3ci.o open_3ci.o put_3cints.o get_3cints.o rimp2.o dgecop.o lnblnk.o max_v_diag.o rimp2_parm.o rimp2_timers.o pr_corr_map.o prog_report.o xf3ci_mem12.o iamax.o rimp2_e_mem.o rimp2_denom.o sum_pairs.o xf3ci_s12a.o xf3ci_s12b.o eval_3ci.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/librimp2.a ; \ @@ -1967,7 +1956,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libstepper.a make clean -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/libstepper.a ] ; then \ echo stpr_cheker.o stpr_chkhess.o stpr_clnstp.o stpr_cneed.o stpr_cross.o stpr_driver.o stpr_fndmde.o stpr_formup.o stpr_gmass.o stpr_hesupd.o stpr_hmass.o stpr_inihes.o stpr_face.o stpr_locate.o stpr_matout.o stpr_mgeom.o stpr_mkstep.o stpr_mktri.o stpr_output.o stpr_place.o stpr_pmat.o stpr_prntpd.o stpr_projec.o stpr_putbck.o stpr_readsq.o stpr_save.o stpr_setmass.o stpr_stepcor.o stpr_stepper.o stpr_sumstc.o stpr_tprntd.o stpr_uprcase.o stpr_wlkchk.o stpr_wrtsq.o stpr_walk.o stpr_datestp.o distang.o stpr_gh_at.o stpr_gen_aux.o stpr_filenames.o stepper_inp.o stpr_partit.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libstepper.a ; \ @@ -1980,10 +1968,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdriver.a make clean -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -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/libdriver.a ] ; then \ echo opt_drv.o oniom.o lbfgs.o lbfgs-b.o lbfgs-b_driver.o lbfgs_driver.o lbfgs_utils.o socket_driver.o driver_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdriver.a ; \ @@ -1993,7 +1977,6 @@ fi ; rm -f dependencies Making realclean in optim -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in deloc rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a @@ -2101,13 +2084,9 @@ fi ; rm -f dependencies Making realclean in cphf -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcphf.a make clean -libfakeroot internal error: payload not recognized! -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/libcphf.a ] ; then \ echo cphf.o cphf_poliz.o cphf_solve.o cphf_solve2.o cphf_solve3.o cphf_solve4.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcphf.a ; \ @@ -2117,10 +2096,6 @@ fi ; rm -f dependencies Making realclean in ccsd -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccsd.a make clean @@ -2134,13 +2109,8 @@ rm -f dependencies Making realclean in vib /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvib.a make clean -libfakeroot internal error: payload not recognized! -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/libvib.a ] ; then \ echo 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| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvib.a ; \ @@ -2164,7 +2134,6 @@ rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a make clean -libfakeroot internal error: payload not recognized! Making clean in detci 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/libmcscf.a ] ; then \ @@ -2185,7 +2154,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libprepar.a make clean -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/libprepar.a ] ; then \ echo prepar.o pre_admin.o pre_align.o pre_ang.o pre_atmscn.o pre_atnam.o pre_atnum.o pre_atom_index.o pre_atrad.o pre_atype.o pre_base.o pre_bnd.o pre_bonds.o pre_boxsiz.o pre_center.o pre_charge.o pre_check.o pre_collaps.o pre_crop.o pre_dih.o pre_dihimp.o pre_dihsel.o pre_dimens.o pre_disres.o pre_dummy.o pre_equiv.o pre_excl.o pre_ffield.o pre_fix.o pre_frgsiz.o pre_frgrd.o pre_gensgm.o pre_his.o pre_hnames.o pre_hybrid.o pre_imp.o pre_input.o pre_links.o pre_master.o pre_merge.o pre_misfit.o pre_mkfrg.o pre_mklist.o pre_mknoe.o pre_mkrst.o pre_mkseq.o pre_mksgm.o pre_mktop.o pre_modify.o pre_multip.o pre_namiup.o pre_natyps.o pre_nonbon.o pre_nucleic.o pre_orient.o pre_params.o pre_parcnv.o pre_paths.o pre_paths2.o pre_pdbseq.o pre_pdbsiz.o pre_protein.o pre_rdgeom.o pre_rdpdb.o pre_rstmod.o pre_rdrst.o pre_rdseq.o pre_rdsgm.o pre_removw.o pre_rename.o pre_repeat.o pre_rot.o pre_rotate.o pre_rstsiz.o pre_rtdbin.o pre_rtdbsq.o pre_select.o pre_seqsiz.o pre_sgmfil.o pre_sgmndx.o pre_sgmnum.o pre_sgmsiz.o pre_short.o pre_slvnum.o pre_slvrd.o pre_slvsiz.o pre_solvat.o pre_task.o pre_term.o pre_third.o pre_toprd.o pre_topsiz.o pre_torang.o pre_transl.o pre_wrtnam.o pre_wrtnoe.o pre_wrtpdb.o pre_wrtpmf.o pre_wrtpov.o pre_wrtrst.o pre_wrtseq.o pre_wrtsgm.o pre_wrttop.o pre_wrtxyz.o pre_impctr.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libprepar.a ; \ @@ -2196,16 +2164,8 @@ rm -f dependencies Making realclean in esp /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libesp.a make clean -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -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/libesp.a ] ; then \ echo esp.o esp_dalloc.o esp_denmat.o esp_elemom.o esp_esp.o esp_fastesp.o esp_getden.o esp_fit.o esp_getg.o esp_getx.o esp_grdcnt.o esp_grid.o esp_input.o esp_malloc.o esp_matinv.o esp_out.o esp_plt.o esp_rms.o esp_rtdbin.o esp_wrtinp.o esp_jacobi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libesp.a ; \ @@ -2215,10 +2175,7 @@ fi ; rm -f dependencies Making realclean in hessian -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! Making realclean in analytic Making realclean in dft rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a @@ -2276,10 +2233,7 @@ fi ; rm -f dependencies Making realclean in selci -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libselci.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt conf htoa @@ -2303,13 +2257,7 @@ fi ; rm -f dependencies Making realclean in mp2_grad -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmp2.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -2322,10 +2270,8 @@ rm -f dependencies Making realclean in qhop /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqhop.a make clean -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/libqhop.a ] ; then \ echo qhop_setup.o qhop_asite.o qhop_dsite.o qhop_prob.o qhop_init.o qhop_pindex.o qhop_final.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqhop.a ; \ @@ -2335,11 +2281,9 @@ fi ; rm -f dependencies Making realclean in property -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libproperty.a make clean -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/libproperty.a ] ; then \ echo hnd_efgmap.o hnd_efgmap_z4.o hnd_elfmap.o hnd_elpmap.o hnd_eldmap.o hnd_elpiso.o hnd_spind.o hnd_elfcon.o hnd_elfcon_symm.o hnd_mtpcon.o hnd_mtpole.o prop_input.o prop.o prp.o hnd_mulken.o wnbofile.o wefgfile.o whypfile.o wgshiftfile.o wshldfile.o hnd_prp_get_dens.o hnd_prp_vec_read.o hnd_prop_dens_make.o hnd_property.o giaofock.o hnd_giaox.o hnd_hyperfine_zora.o hnd_gshift_zora.o hnd_giaox_zora.o int_giao_1ega.o giao_aotomo.o hnd_diag.o hnd_spinspin.o hnd_sdfc.o hnd_psoten.o hnd_dsoten.o prop_atom.o aoresponse_driver.o aoresponse_driver_new.o int_mpole_1ega.o aoresponse.o aoresponse_beta.o aor_write_roadata.o aoresponse_beta2.o fiao_f1_movecs.o aor_r1_tensor.o aor_r1_tensor_giao.o aor_r1_beta.o aor_r1_beta_anl.o giao_b1_movecs.o fiao_b1_movecs.o get_vecB1.o get_vecF1.o aor_get_fiaoints.o aor_get_giaoints.o aoresponse_giao_rhs.o get_alfaorbeta_reim.o CalcPerturbedTDPmat1.o CalcPerturbedTDPmat1_opt.o localization_driver.o ibo_localization.o pm_localization.o hnd_vec_write.o giao_b1_movecs_tools.o aor_r1_beta_anl_tools.o task_raman.o raman_input.o raman.o waimfile.o hnd_eldmap_grid.o prop_moldenfile.o prop_grid.o prop_polfromsos.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libproperty.a ; \ @@ -2349,12 +2293,9 @@ fi ; rm -f dependencies Making realclean in solvation -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libsolvation.a make clean -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/libsolvation.a ] ; then \ echo mnsol_mem.o mnsol_interface.o mnsol.o solv_data.o cosmo_smd_output.o cosmo_vem_output.o cosmo_lebedev.o cosmo_fibonacci.o cosmo_input.o cosmo_initialize.o cosmo_tidy.o cosmo_def_radii.o cosmo_charges.o grad_hnd_cos.o hnd_cosmo_lib.o hnd_coschg.o cosmo_thomson.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libsolvation.a ; \ @@ -2366,11 +2307,9 @@ Making realclean in nwpw USE_OPENMP undefined USE_OPENMP undefined -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies USE_OPENMP undefined USE_OPENMP undefined -libfakeroot internal error: payload not recognized! Making realclean in nwpwlib Making realclean in Parallel rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a @@ -4867,7 +4806,6 @@ make clean USE_OPENMP undefined USE_OPENMP undefined -libfakeroot internal error: payload not recognized! Making clean in nwpwlib Making clean in Parallel rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -5930,12 +5868,8 @@ rm -f dependencies Making realclean in python /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/include/python3.12 -I/usr/include/python3.12 -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! make clean -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/libnwpython.a ] ; then \ echo python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a ; \ @@ -5957,12 +5891,9 @@ fi ; rm -f dependencies Making realclean in nwmd -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwmd.a make clean -libfakeroot internal error: payload not recognized! -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/libnwmd.a ] ; then \ echo nwmd.o md_start.o md_input.o md_main.o md_finish.o prp_init.o prp_main.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwmd.a ; \ @@ -5984,12 +5915,9 @@ fi ; rm -f dependencies Making realclean in space -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libspace.a make clean -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/libspace.a ] ; then \ echo sp_init.o sp_main.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libspace.a ; \ @@ -5999,12 +5927,9 @@ fi ; rm -f dependencies Making realclean in drdy -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdrdy.a make clean -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/libdrdy.a ] ; then \ echo atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdrdy.a ; \ @@ -6015,8 +5940,6 @@ rm -f dependencies Making realclean in vscf /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvscf.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -6029,7 +5952,6 @@ rm -f dependencies Making realclean in qmmm /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmmm.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -6042,7 +5964,6 @@ rm -f dependencies Making realclean in qmd /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmd.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -6066,8 +5987,6 @@ fi ; rm -f dependencies Making realclean in tce -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I./include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in include rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ @@ -6979,8 +6898,6 @@ fi ; rm -f dependencies Making realclean in bq -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a make clean @@ -6993,14 +6910,9 @@ fi ; rm -f dependencies Making realclean in mm -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmm.a make clean -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/libmm.a ] ; then \ echo 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 | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmm.a ; \ @@ -7010,13 +6922,9 @@ fi ; rm -f dependencies Making realclean in cons -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a make clean -libfakeroot internal error: payload not recognized! -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/libcons.a ] ; then \ echo cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a ; \ @@ -7027,10 +6935,8 @@ rm -f dependencies Making realclean in perfm /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a make clean -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/libperfm.a ] ; then \ echo perfm_start.o perfm_end.o perfm_flop.o dist.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a ; \ @@ -7040,12 +6946,9 @@ fi ; rm -f dependencies Making realclean in dntmc -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdntmc.a make clean -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/libdntmc.a ] ; then \ echo dntmc_input.o dntmc_setgeom.o gibbs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdntmc.a ; \ @@ -7055,11 +6958,9 @@ fi ; rm -f dependencies Making realclean in dangchang -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdangchang.a make clean -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/libdangchang.a ] ; then \ echo dc_initialize.o dc_setgeom.o dc_energy.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdangchang.a ; \ @@ -7072,8 +6973,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../basis -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a make clean -libfakeroot internal error: payload not recognized! -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/libccca.a ] ; then \ echo task_ccca.o ccca_utils.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a ; \ @@ -7083,13 +6982,9 @@ fi ; rm -f dependencies Making realclean in dimqm -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdimqm.a make clean -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/libdimqm.a ] ; then \ echo dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdimqm.a ; \ @@ -7099,14 +6994,9 @@ fi ; rm -f dependencies Making realclean in fcidump -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libfcidump.a make clean -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/libfcidump.a ] ; then \ echo fcidump_inp.o task_fcidump.o fcidump_header.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libfcidump.a ; \ @@ -7116,9 +7006,7 @@ fi ; rm -f dependencies Making realclean in gwmol -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I./ -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgwmol.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -7130,10 +7018,6 @@ fi ; rm -f dependencies Making realclean in 64to32blas -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' @@ -7143,7 +7027,6 @@ GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/usr/lib/arm-linux-gnueabihf/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' @@ -7154,7 +7037,6 @@ ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/lib64to32.a make clean -libfakeroot internal error: payload not recognized! GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' @@ -7172,7 +7054,6 @@ fi ; rm -f dependencies Making realclean in config -libfakeroot internal error: payload not recognized! /bin/rm -f /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x depend.o /bin/rm -f nwchem_config.h NWCHEM_CONFIG rm -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/*.a /build/reproducible-path/nwchem-7.2.3/bin/LINUX/* @@ -7180,7 +7061,7 @@ 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' @@ -7250,17 +7131,17 @@ 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 @@ -7276,9 +7157,15 @@ 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/$routine/g stub.skeleton >> ../stubs.F ; \ done +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h @@ -7289,16 +7176,10 @@ 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 LIBMPI ignored since FORCE_MPI_ENV not set*** @@ -7310,29 +7191,29 @@ 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 +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "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 "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +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 "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 corresponding to these libraries: >> NWCHEM_CONFIG -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "CONFIG_LIBS = " >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> 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 make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' @@ -8274,6 +8155,7 @@ 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) @@ -8290,7 +8172,6 @@ 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 @@ -8321,6 +8202,17 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling geom_checksum.F... Compiling geom_print_ecce.F... +Compiling geom_freeze.F... +Compiling geom_fragment.F... +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 2 +...... + 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling geom_getsym.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -8361,17 +8253,6 @@ 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_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: @@ -8437,16 +8318,7 @@ 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)) @@ -8455,6 +8327,15 @@ 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... @@ -8487,6 +8368,7 @@ | ^~~~~~~~~ Compiling rtdb_f2c.c... Compiling rtdb.c... +Compiling context.c... 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)); @@ -8507,7 +8389,6 @@ 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() | ^~~~~~~~~~~~~ @@ -8538,6 +8419,31 @@ Compiling task_energy.F... Compiling task_gradient.F... Compiling task_optimize.F... +Compiling task_freq.F... +task_gradient.F:560:50: + + 320 | $ numerical)) numerical = .false. + | 2 +...... + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_gradient.F:66:57: + + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +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)) @@ -8578,22 +8484,6 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_gradient.F:560:50: - - 320 | $ numerical)) numerical = .false. - | 2 -...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task_optimize.F:160:63: 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8602,18 +8492,7 @@ 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... -Compiling task_thermo.F... task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -8630,6 +8509,7 @@ 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_dynamics.F... task_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8638,6 +8518,9 @@ 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... task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8646,8 +8529,7 @@ 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... +Compiling task.F... task_et.F:46:57: 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) @@ -8656,8 +8538,8 @@ 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... +Compiling task_shell_input.F... task.F:180:50: 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) @@ -8666,8 +8548,23 @@ 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling task_shell_input.F... Compiling task_num_grad.F... +task_num_grad.F:285:52: + + 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) + | 2 +...... + 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_num_grad.F:506:58: + + 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) + | 2 +...... + 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling task_vscf.F... Compiling task_property.F... task_vscf.F:98:52: @@ -8687,22 +8584,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling task_dntmc.F... -task_num_grad.F:285:52: - - 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) - | 2 -...... - 285 | if (.not. rtdb_get(rtdb, ename, mt_dbl, 1, eref)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -task_num_grad.F:506:58: - - 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) - | 2 -...... - 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling task_bsse.F... task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8711,7 +8593,6 @@ 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling task_bsse.F... Compiling task_jefftce.F... Compiling task_ncc.F... Compiling task_rfcf.F... @@ -8723,6 +8604,23 @@ 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)). task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -8763,23 +8661,6 @@ 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) -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 @@ -8818,6 +8699,7 @@ 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, '+') @@ -8825,7 +8707,6 @@ 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... @@ -8864,7 +8745,6 @@ 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) @@ -8873,6 +8753,7 @@ 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... @@ -8881,6 +8762,7 @@ Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... +Compiling two_ind_trn.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -8889,7 +8771,6 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling two_ind_trn.F... Compiling util_pname.F... Compiling sread.F... Compiling swrite.F... @@ -8916,6 +8797,8 @@ 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) @@ -8924,8 +8807,6 @@ 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... @@ -8934,7 +8815,6 @@ Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... -Compiling util_file_unlink.c... util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; @@ -8942,6 +8822,7 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ +Compiling util_file_unlink.c... Compiling util_system.c... Compiling util_sleep.c... util_system.c: In function 'util_system_': @@ -8961,6 +8842,7 @@ Compiling util_md.F... Compiling util_md_c.c... Compiling util_md_sockets.c... +Compiling dgewr.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -8993,7 +8875,6 @@ 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... @@ -9010,14 +8891,6 @@ Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 122 | call ecce_print1(csym, mt_int, sym, nmo) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). bgj.F:399:60: 69 | & 1, itype)) then @@ -9026,6 +8899,14 @@ 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)). +movecs_ecce.F:122:38: + + 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) + | 2 + 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) + 122 | call ecce_print1(csym, mt_int, sym, nmo) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling get_density.F... Compiling moeig_read.F... Compiling util_debug.c... @@ -9043,6 +8924,16 @@ 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) @@ -9123,17 +9014,9 @@ 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) @@ -9150,10 +9033,7 @@ 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) @@ -9226,6 +9106,7 @@ 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) @@ -9295,6 +9176,7 @@ 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) @@ -9319,7 +9201,6 @@ 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), @@ -9420,6 +9301,8 @@ 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') @@ -9470,16 +9353,17 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -/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... -Compiling ga_matpow.F... +/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 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 ga_matpow.F... Compiling util_pack.F... +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -9489,15 +9373,12 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). Compiling dabssum.F... -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Compiling dabsmax.F... Compiling dfill.F... Compiling ifill.f... Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... -Compiling util_version.F... -Compiling util_scalapack_info.F... Compiling ga_it_orth.F... Compiling ga_orthog.F... Compiling idamin.f... @@ -9510,6 +9391,7 @@ Compiling util_gnxtval.c... Compiling nxtask.F... Compiling util_mirror.F... +Compiling ga_copy_dz.F... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -9518,17 +9400,16 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ga_copy_dz.F... Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... +Compiling icopy.f... util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ -Compiling icopy.f... Compiling dsum.f... Compiling dgefa.f... Compiling zsum.f... @@ -9541,19 +9422,7 @@ 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; @@ -9571,7 +9440,6 @@ 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... 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=] 257 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); @@ -9585,6 +9453,7 @@ | | | | long int Integer {aka int} | %d +Compiling clustrxx4.c... clustrxx5.c:262:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 262 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); | ~~^ ~~ @@ -9597,7 +9466,6 @@ | | | | long int Integer {aka int} | %d -Compiling clustrxx4.c... clustrxx5.c:268:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 268 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); | ~~^ ~~ @@ -9637,7 +9505,19 @@ 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... +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, + | ^~~~~ clustrxx4.c: In function 'clustrinv4_': clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 84 | DoublePrecision eps; @@ -9648,6 +9528,7 @@ clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 78 | Integer me, naproc, Zvec; | ^~~~~~ +Compiling pstein4.c... pstein4.c: In function 'pstein4': pstein4.c:242:36: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] 242 | fprintf( stderr, " %s me = %ld argument %ld is a pointer to NULL. \n", @@ -9738,6 +9619,12 @@ chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 97 | Integer *junk, k, isize; | ^~~~~ +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 ) { + | ^~ 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; @@ -9745,12 +9632,7 @@ 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... 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; @@ -9758,12 +9640,11 @@ 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 exit.c... Compiling exit2.c... Compiling forLL.c... Compiling forLU.c... @@ -9784,11 +9665,11 @@ 77 | Integer me; | ^~ Compiling mapdif1.c... +Compiling matmax.c... mapdif1.c: In function 'mapdif1_': mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 79 | Integer me; | ^~ -Compiling matmax.c... Compiling mdif2b.c... Compiling mdiff1.c... Compiling mdiff2.c... @@ -9833,12 +9714,12 @@ 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; @@ -9889,10 +9770,6 @@ 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; | ^~~~~~ -pmmLUL.c: In function 'pmmLUL': -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ pmmlsl2.c: In function 'pmmlsl2': pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; @@ -9900,6 +9777,10 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ Compiling pxerbla.c... Compiling qsort.c... Compiling resid.c... @@ -9914,30 +9795,31 @@ | ^~~~~~~ Compiling soort.c... Compiling sort.c... +Compiling sorteig.c... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ -Compiling sorteig.c... Compiling tred22.c... sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ Compiling treesort3.c... -Compiling tresid.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; | ^~~~ +Compiling tresid.c... +Compiling util.c... tresid.c: In function 'tresid': 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... +Compiling pgexit.c... mapchk.c: In function 'mapchk_': mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] 59 | for (indx = 0; indx < *n; indx++ ) @@ -9945,11 +9827,11 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -Compiling pgexit.c... Compiling reducemap.c... Compiling pstebz10.c... Compiling pstebz11.c... Compiling inv_it4.c... +Compiling inv_it5.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; @@ -9966,13 +9848,6 @@ 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; @@ -9995,19 +9870,17 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -Compiling inv_it5.c... -pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz10.c:223:5: note: 'nhigh' was declared here - 223 | nhigh, numeig, isize, linfo, - | ^~~~~ -pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz10.c:224:13: note: 'nlow' was declared here - 224 | iii, m, nlow, me, nn_procs, - | ^~~~ +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; + | ^~~~~~ +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; + | ^~~ pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -10020,19 +9893,27 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ -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... +pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz10.c:223:5: note: 'nhigh' was declared here + 223 | nhigh, numeig, isize, linfo, + | ^~~~~ +pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz10.c:224:13: note: 'nlow' was declared here + 224 | iii, m, nlow, me, nn_procs, + | ^~~~ Compiling peigs_tldlfact.c... Compiling clustrf5.c... +Compiling r_ritz.c... +Compiling gdot.F... 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; @@ -10104,6 +9985,7 @@ 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)) @@ -10120,7 +10002,6 @@ 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 @@ -10132,6 +10013,7 @@ Compiling cons.F... Compiling cons_utils.F... Compiling cons_springs.F... +Compiling cons_rtdb.F... cons.F:564:20: 564 | > mt_int,1,nfa) @@ -10140,7 +10022,6 @@ 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling cons_rtdb.F... cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) @@ -10189,6 +10070,7 @@ 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 @@ -10196,6 +10078,7 @@ :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))) @@ -10204,8 +10087,6 @@ 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: @@ -10253,6 +10134,7 @@ Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... +Compiling intd_init.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -10277,7 +10159,6 @@ 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: @@ -10322,6 +10203,9 @@ Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... +Compiling intp_1eke.F... +Compiling intp_1eov.F... +Compiling intp_1epe.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -10330,9 +10214,6 @@ 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_1eke.F... -Compiling intp_1eov.F... -Compiling intp_1epe.F... Compiling intp_2e2c.F... Compiling intp_2e3c.F... Compiling intp_mpole.F... @@ -10421,6 +10302,7 @@ 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 @@ -10429,7 +10311,6 @@ 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... @@ -10602,6 +10483,7 @@ Compiling texas_face.F... Compiling texas_hf.F... Compiling big_service.F... +Compiling getmem.F... big_service.F:805:72: 805 | s=zero @@ -10862,47 +10744,7 @@ 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) -texas_face.F:1064:72: - - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) - | 1 -Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(4) -texas_face.F:1463:48: - - 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then - | 2 -...... - 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -texas_face.F:1552:19: - - 1552 | common /ganz/ ll9(9) ,na,nn4(4) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (56 vs 336 bytes) -texas_face.F:1159:19: - - 1159 | common /ganz/ lcore,iov,last,nganz(67) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (280 vs 336 bytes) -texas_face.F:523:25: - - 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (760008 vs 12 bytes) -texas_face.F:1757:25: - - 1757 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) -texas_face.F:1917:25: - - 1917 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) -Compiling getmem.F... Compiling amshift.F... -Compiling assemblx.F... amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) @@ -10948,6 +10790,45 @@ 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +texas_face.F:1064:72: + + 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) + | 1 +Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(4) +texas_face.F:1463:48: + + 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then + | 2 +...... + 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +texas_face.F:1552:19: + + 1552 | common /ganz/ ll9(9) ,na,nn4(4) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (56 vs 336 bytes) +texas_face.F:1159:19: + + 1159 | common /ganz/ lcore,iov,last,nganz(67) + | 1 +Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (280 vs 336 bytes) +texas_face.F:523:25: + + 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (760008 vs 12 bytes) +texas_face.F:1757:25: + + 1757 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) +texas_face.F:1917:25: + + 1917 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) +Compiling assemblx.F... Compiling spec_block.F... assemblx.F:1438:72: @@ -11254,6 +11135,7 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +Compiling cshneg.f... spec_block.F:84:72: 84 | * bl(nblock1),nbl1,nbl2,nbl4) @@ -11344,7 +11226,6 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) -Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... spec_calcint.F:102:72: @@ -11918,6 +11799,7 @@ Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) Compiling transfor.F... Compiling gencon.f... +Compiling derivat.F... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -11933,7 +11815,6 @@ 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 derivat.F... Compiling convert.f... Compiling test_calc2.f... Compiling screened_op.F... @@ -12213,6 +12094,7 @@ 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)) @@ -12221,7 +12103,6 @@ 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... @@ -12274,6 +12155,7 @@ Compiling int_1edk_ga.F... Compiling dk_input.F... Compiling dkdiv_energy.F... +Compiling int_pxvp_ga.F... dk_input.F:110:61: 108 | if (.not. rtdb_put(rtdb, 'doug_kroll', mt_log, 1, dk_run)) @@ -12282,8 +12164,8 @@ 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) @@ -12294,7 +12176,6 @@ 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 @@ -12348,6 +12229,7 @@ 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 @@ -12356,25 +12238,8 @@ 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: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -scf_input.F:79:64: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -12391,9 +12256,24 @@ 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +scf_input.F:52:60: + + 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +scf_input.F:79:64: + + 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling 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)) @@ -12410,6 +12290,7 @@ 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... @@ -12419,6 +12300,23 @@ 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) @@ -12475,26 +12373,8 @@ 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)). -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... 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) @@ -12503,6 +12383,7 @@ 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... @@ -12571,6 +12452,8 @@ Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... Compiling scf_vec_guess.F... +Compiling rohf.F... +Compiling rohf_nr_sol.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -12667,8 +12550,6 @@ 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: 135 | $ int_mb(k_irs), nmo) @@ -12679,6 +12560,15 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling rohf_wrap.F... Compiling rohf_canon.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_k2cf.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -12727,15 +12617,6 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_k2cf.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_precon.F... Compiling rohf_shift.F... Compiling rohf_step.F... @@ -12744,14 +12625,6 @@ Compiling rohf_hscale.F... Compiling fock_2e_file.F... Compiling rohf_hxx.F... -scf_get_info.F:363:58: - - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 -...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling rohf_fock.F... rohf_fock.F:255:25: @@ -12785,10 +12658,17 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +scf_get_info.F:363:58: + + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 +...... + 550 | $ MT_LOG, 1, okeep)) okeep = .false. + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling rohf_fock2g.F... Compiling scf_movecs.F... Compiling rohf_h1e.F... -Compiling rohf_h2e.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -12797,9 +12677,9 @@ 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rohf_h2e.F... Compiling rohf_hessv2.F... Compiling rohf_dens.F... -Compiling movecs_phase.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -12816,6 +12696,7 @@ 294 | $ g_tmp2, 1, nvir, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling movecs_phase.F... rohf_hessv2.F:314:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -12929,6 +12810,7 @@ Compiling riscf_dovecs.F... Compiling rohf_scat.F... Compiling uhf.F... +Compiling uhf_hessv.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -12969,7 +12851,10 @@ 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 uhf_hessv2.F... +Compiling print_integ_list.F... +Compiling print_1eints.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -13058,10 +12943,6 @@ 1591 | if (odebug) call ga_print(g_grad) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... -Compiling print_integ_list.F... -Compiling print_1eints.F... Compiling riscf_square.F... riscf_square.F:75:57: @@ -13110,6 +12991,7 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling localize.F... Compiling int_dip_ga.F... +Compiling fock_xc.F... localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -13188,7 +13070,6 @@ 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_xc.F... fock_xc.F:117:54: 103 | & calc_type)) then @@ -13240,15 +13121,63 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) | 1 Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... Compiling rohf_hessv3.F... Compiling fock_2e_cam.F... +fock_2e_cam.F:118:49: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:118:55: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:51: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:134:57: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:140:50: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +fock_2e_cam.F:140:56: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -13302,60 +13231,13 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -fock_2e_cam.F:118:49: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:118:55: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:51: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:57: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:50: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:56: - - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 -...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling ga_get2eri.F... Compiling scf_frozemb.F... Compiling print_integrals.F... 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, @@ -13366,7 +13248,7 @@ 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... uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) @@ -13377,11 +13259,9 @@ 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: @@ -13409,11 +13289,14 @@ Compiling fock_scale.F... Compiling fock_densc.F... Compiling schwarz_atom.F... -Compiling cheby.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)) @@ -13430,29 +13313,7 @@ 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 ao_replicated.F... -Compiling anlfit.F... Compiling cart_trans.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 gauleg.f... Compiling solver.F... solver.F:1030:15: @@ -13496,10 +13357,31 @@ 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) @@ -13516,7 +13398,6 @@ 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: @@ -13541,14 +13422,6 @@ Compiling grad1.F... Compiling scf_gradient.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: @@ -13559,6 +13432,14 @@ | 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 @@ -13569,14 +13450,6 @@ Compiling atwtest.F... Compiling direct_mp2.F... Compiling mointdriver.F... -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 -...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling moints_1e.F... direct_mp2.F:118:58: @@ -13588,8 +13461,17 @@ 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... +mointdriver.F:96:28: + + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 +...... + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling moints_mem.F... Compiling moints_mp2.F... +Compiling moints_stats.F... moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -13598,7 +13480,6 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling moints_stats.F... moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -13634,6 +13515,14 @@ Compiling moints_full.F... Compiling sifs0.F... Compiling sifs1.F... +sifs1.F:1371:13: + + 911 | & fcore, ibitv, ierr ) + | 2 +...... + 1371 | & wdummy, idummy, ierr ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -13663,16 +13552,9 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(4) -sifs1.F:1371:13: - - 911 | & fcore, ibitv, ierr ) - | 2 -...... - 1371 | & wdummy, idummy, ierr ) - | 1 -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), @@ -13759,9 +13641,9 @@ 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) @@ -13794,7 +13676,6 @@ 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 @@ -13814,6 +13695,15 @@ 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)) @@ -13870,6 +13760,7 @@ 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)) @@ -13886,6 +13777,14 @@ 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)) @@ -13902,24 +13801,6 @@ 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: @@ -13997,6 +13878,7 @@ Compiling dft_main0d.F... Compiling dft_scf.F... Compiling print_irrep_occp.F... +Compiling dft_fockbld.F... dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -14013,7 +13895,55 @@ 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... +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_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -14118,56 +14048,6 @@ 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) @@ -14181,9 +14061,11 @@ 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. @@ -14192,17 +14074,16 @@ 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... Compiling dft_fock_efield.F... -Compiling dft_frac_mo.F... dft_fock_efield.F:95:72: 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling dft_frac_mo.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) @@ -14212,7 +14093,6 @@ | 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... dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -14221,11 +14101,13 @@ 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... dft_densm.F:103:59: 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) @@ -14242,7 +14124,6 @@ 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... @@ -14267,6 +14148,7 @@ 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)) @@ -14275,8 +14157,9 @@ 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... +Compiling dft_roks_energy.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -14285,6 +14168,7 @@ 54 | $ nr_gswitch)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling dft_roks_fock.F... dft_cg_info.F:60:56: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -14301,8 +14185,6 @@ 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: 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. @@ -14319,8 +14201,6 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(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) @@ -14361,6 +14241,8 @@ 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 @@ -14369,14 +14251,12 @@ 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... Compiling dft_roks_step_energy.F... Compiling dft_uks_energy.F... Compiling dft_uks_hessv_2e.F... -Compiling dft_uks_hessv.F... dft_uks_energy.F:331:49: 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then @@ -14385,6 +14265,7 @@ 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling dft_uks_hessv.F... Compiling dft_uks_nr_solve.F... Compiling dft_uks_search_precond.F... Compiling dft_uks_step_energy.F... @@ -14396,6 +14277,14 @@ 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)) @@ -14445,14 +14334,7 @@ | 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) @@ -14469,7 +14351,7 @@ 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... +Compiling grad_dens_so.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -14486,7 +14368,6 @@ 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grad_dens_so.F... Compiling grad1_so.F... Compiling diis_driver_so.F... Compiling diis_bsolve_so.F... @@ -14583,6 +14464,7 @@ 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, '+') @@ -14590,7 +14472,6 @@ 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... @@ -14616,6 +14497,7 @@ 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) @@ -14632,7 +14514,6 @@ 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... @@ -14651,13 +14532,6 @@ 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, @@ -14674,7 +14548,19 @@ 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... +Compiling setACmat.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -14683,11 +14569,6 @@ 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... Compiling xc_bnl.F... @@ -14780,6 +14661,7 @@ Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... +Compiling ts_eval_fnl.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -14788,7 +14670,6 @@ 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling ts_eval_fnl.F... Compiling ts_tf.F... Compiling ts_vw.F... Compiling xc_xn12.F... @@ -14846,6 +14727,7 @@ 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 @@ -14867,9 +14749,9 @@ 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") @@ -14896,7 +14778,6 @@ 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 @@ -14962,7 +14843,6 @@ Compiling grid_setspac_params.F... Compiling grid_acc_def.F... Compiling grid_memory.F... -Compiling grid_update_rtdb.F... grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -14979,7 +14859,9 @@ 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_update_rtdb.F... Compiling grid_tasks.F... +Compiling grid_gen_pts.F... grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -14996,7 +14878,6 @@ 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_gen_pts.F... Compiling grid_setspac.F... Compiling grid_neighb.F... Compiling grid_cleanup.F... @@ -15004,6 +14885,7 @@ Compiling grid_finpts.F... Compiling grid_init.F... Compiling grid_loop.F... +Compiling grid_xcfit.F... grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -15012,7 +14894,6 @@ 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling grid_xcfit.F... Compiling dftg_loop.F... Compiling grid_pscreen.F... Compiling grid_sphere.F... @@ -15025,6 +14906,7 @@ 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) @@ -15033,9 +14915,16 @@ 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... +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_quadv0b.F... grid_quadv0.F:463:72: @@ -15066,6 +14955,7 @@ 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling grid_quadvc.F... grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -15130,15 +15020,6 @@ 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 @@ -15149,6 +15030,8 @@ Compiling dftg_getxc.F... Compiling dft_gradients.F... Compiling grad_dft.F... +Compiling dftg_getcden.F... +Compiling dftg_getxden.F... dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -15181,8 +15064,6 @@ 657 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dftg_getcden.F... -Compiling dftg_getxden.F... Compiling dftg_gridpart.F... Compiling dftg_gridv0a.F... Compiling dftg_gridv0.F... @@ -15199,6 +15080,7 @@ 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling dftg_gridv0b.F... dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -15217,7 +15099,6 @@ 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, @@ -15238,6 +15119,7 @@ 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, @@ -15263,7 +15145,6 @@ 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: @@ -15288,6 +15169,7 @@ 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)) @@ -15304,22 +15186,6 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -tddft_energy.F:163:54: - - 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -tddft_energy.F:308:56: - - 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 2 -...... - 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -15392,7 +15258,22 @@ 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... +tddft_energy.F:163:54: + + 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +tddft_energy.F:308:56: + + 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) + | 2 +...... + 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling tddft_iguess.F... tddft_iguess.F:172:64: @@ -15404,7 +15285,6 @@ 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... tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -15413,6 +15293,7 @@ 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling tddft_transfm.F... Compiling tddft_contract.F... Compiling tddft_epsilon.F... Compiling tddft_subspace.F... @@ -15472,7 +15353,6 @@ Compiling tddft_s2.F... Compiling tddft_simpleso.F... Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -15489,6 +15369,8 @@ 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... +Compiling tddft_dipole.F... tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -15505,7 +15387,6 @@ 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: @@ -15532,6 +15413,7 @@ Compiling tddft_gradient.F... Compiling tddft_grad_init.F... Compiling tddft_grad_input.F... +Compiling tddft_grad_finalize.F... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -15564,6 +15446,7 @@ 45 | & 1,solve_thresh)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling tddft_grad_print_info.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -15588,8 +15471,6 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_finalize.F... -Compiling tddft_grad_print_info.F... Compiling tddft_grad_ints.F... Compiling tddft_grad_print_header.F... Compiling tddft_grad_e.F... @@ -15639,6 +15520,8 @@ 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... +Compiling tddft_grad_grad_2e.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -15663,8 +15546,6 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_grad_1e.F... -Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... Compiling tddft_grad_print_result.F... Compiling tddft_grad_print_array.F... @@ -15677,7 +15558,6 @@ Compiling tddft_grad_store_gradient.F... Compiling tddft_grad_util_print.F... Compiling tddft_grad_solve_load_x.F... -Compiling tddft_grad_solve_save_x.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -15686,6 +15566,7 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling tddft_grad_solve_save_x.F... Compiling tddft_grad_dxcdmat.F... Compiling tddft_grad_dfxc.F... Compiling tddft_grad_quadv0b.F... @@ -15698,12 +15579,22 @@ Compiling dft_zora_utils.F... Compiling dft_zora_utils_so.F... Compiling dft_zora_rhos.F... -dft_zora_utils_so.F:284:29: +Compiling dft_zora_rhos_so.F... +dft_zora_rhos_so.F:746:15: - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 284 | call ga_dgop(20166103, ener_scal, 1, '+') - | 1 + 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.F:281:32: @@ -15713,6 +15604,13 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -15769,25 +15667,8 @@ 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... Compiling gridHartreePotential.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 gridQpqPotential.F... Compiling grid_moments.F... Compiling zora_getv_EFGZ4_SR.F... @@ -15797,6 +15678,15 @@ 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 @@ -15813,17 +15703,10 @@ 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... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -15840,9 +15723,8 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -15859,7 +15741,6 @@ 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... @@ -15875,6 +15756,7 @@ 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)) @@ -15883,7 +15765,6 @@ 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 @@ -15901,25 +15782,25 @@ Compiling convert_d2z.F... Compiling convert_z2d.F... Compiling pack_buffer2ga.F... -pack_buffer2ga.F:138:39: +Compiling pack_ga2buffer.F... +pack_ga2buffer.F:133:39: - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + 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 pack_ga2buffer.F... -Compiling matutils.F... -Compiling dmat_io.F... -pack_ga2buffer.F:133:39: +pack_buffer2ga.F:138:39: - 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... - 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) + 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 matutils.F... +Compiling dmat_io.F... dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -15932,6 +15813,12 @@ Warning: Missing actual argument for argument '_formal_7' at (1) Compiling zmat_diag.F... Compiling zmat_inv.F... +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) zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -15942,6 +15829,12 @@ 62 | $ call errquit (pname//"size of ainv must match size of a") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling zmat_spectral_range.F... +zmat_spectral_range.F:55:72: + + 55 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -16010,25 +15903,13 @@ 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... +Compiling zmat_compare.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 @@ -16047,6 +15928,7 @@ 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_movecs_gs.F... rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -16112,12 +15994,41 @@ 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) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:363:72: + + 363 | $ mo_nsets, mo_ns_mo) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:386:72: + + 386 | $ 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) +rt_tddft_movecs_import.F:576:72: + + 576 | call rt_tddft_movecs_fname (params, rt_movecs_fname) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_movecs_import.F:642:72: + + 642 | $ 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) +rt_tddft_movecs_import.F:661:72: + + 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) rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -16168,37 +16079,9 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_movecs_import.F:330:72: - - 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:363:72: - - 363 | $ mo_nsets, mo_ns_mo) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:386:72: - - 386 | $ 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) -rt_tddft_movecs_import.F:576:72: - - 576 | call rt_tddft_movecs_fname (params, rt_movecs_fname) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_movecs_import.F:642:72: - - 642 | $ 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) -rt_tddft_movecs_import.F:661:72: - - 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_estimate_rem.F... +Compiling rt_tddft_vec_quad.F... +Compiling rt_tddft_excite.F... rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -16229,8 +16112,6 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_vec_quad.F... -Compiling rt_tddft_excite.F... Compiling rt_tddft_checkpoint.F... Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... @@ -16264,7 +16145,24 @@ 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... +Compiling rt_tddft_calc_dip_contribs.F... rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -16285,24 +16183,6 @@ 370 | $ g_zaproj, g_movecs_gs, g_zaback) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -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) @@ -16311,6 +16191,7 @@ 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: @@ -16352,6 +16233,7 @@ 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.)) @@ -16370,9 +16252,13 @@ 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)) @@ -16381,22 +16267,8 @@ 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... -rt_tddft_input_mocap.F:120:61: - - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling rt_tddft_input_spatialcap.F... -Compiling rt_tddft_input.F... rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -16421,6 +16293,15 @@ 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_input_mocap.F:120:61: + + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 +...... + 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling rt_tddft_input.F... rt_tddft_input.F:136:22: 65 | $ mt_int,1,nfields)) @@ -16454,7 +16335,6 @@ Compiling rt_tddft_init_fock2e.F... Compiling rt_tddft_init_geoms.F... Compiling rt_tddft_init_rtdb.F... -Compiling rt_tddft_init_check_params.F... rt_tddft_init_rtdb.F:38:22: 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// @@ -16463,13 +16343,16 @@ 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling rt_tddft_init_check_params.F... +Compiling rt_tddft_init_overlap_canorg.F... rt_tddft_init_check_params.F:41:72: 41 | call rt_tddft_init_check_fields (params) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_init_overlap_canorg.F... Compiling rt_tddft_init_common.F... +Compiling rt_tddft_clean.F... +Compiling task_rt_tddft.F... rt_tddft_init_common.F:79:22: 66 | $ mt_dbl, 1, local_d_conv)) then @@ -16478,8 +16361,6 @@ 79 | $ mt_log, 1, dft_converged)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling rt_tddft_clean.F... -Compiling task_rt_tddft.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 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 ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -16515,6 +16396,7 @@ 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") @@ -16525,7 +16407,6 @@ 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... @@ -16634,12 +16515,14 @@ 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) @@ -16680,8 +16563,6 @@ 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... @@ -16703,6 +16584,8 @@ Compiling rimp2_v_e2.F... Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... +Compiling xf3ci_step12.F... +Compiling xf3ci_step3.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -16711,8 +16594,6 @@ 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... Compiling rimp2_xf.F... @@ -16721,6 +16602,8 @@ Compiling put_3cints.F... Compiling get_3cints.F... Compiling rimp2.F... +Compiling dgecop.F... +Compiling lnblnk.f... rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -16729,8 +16612,6 @@ 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling dgecop.F... -Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... rimp2_parm.F:31:20: @@ -16780,6 +16661,7 @@ Compiling stpr_face.F... Compiling stpr_locate.f... Compiling stpr_matout.f... +Compiling stpr_mgeom.f... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -16796,7 +16678,6 @@ 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_mgeom.f... Compiling stpr_mkstep.F... Compiling stpr_mktri.f... Compiling stpr_output.F... @@ -16818,6 +16699,7 @@ 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)) @@ -16826,8 +16708,8 @@ 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) @@ -16841,7 +16723,6 @@ 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 @@ -16852,22 +16733,6 @@ 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: @@ -16946,6 +16811,36 @@ 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) @@ -16985,20 +16880,6 @@ 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: @@ -17158,6 +17039,7 @@ 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)) @@ -17190,7 +17072,6 @@ 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) @@ -17252,6 +17133,7 @@ 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)) @@ -17276,7 +17158,6 @@ 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 @@ -17294,6 +17175,22 @@ | 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: @@ -17311,22 +17208,6 @@ 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 @@ -17370,7 +17251,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling ccsd_t2pm.F... -Compiling ccsd_pampt2.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -17395,6 +17275,7 @@ 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... Compiling ccsd_idx2.F... @@ -17405,6 +17286,8 @@ 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) @@ -17540,8 +17423,6 @@ 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: @@ -17553,6 +17434,7 @@ 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... +Compiling ccsd_mkt2.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -17569,7 +17451,6 @@ 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_mkt2.F... Compiling ccsd_pdiis.F... Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... @@ -17683,7 +17564,6 @@ Compiling vib_prdata.F... Compiling vib_prntpd.F... Compiling vib_rdinp.F... -Compiling vib_setup.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -17692,6 +17572,7 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling vib_setup.F... Compiling vib_tors.F... Compiling vib_transp.F... Compiling vib_vib.F... @@ -17719,6 +17600,23 @@ 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)) + | 2 +...... + 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) @@ -17740,23 +17638,6 @@ 156 | > hess,dbl_mb(hessadjust(1))) | 1 Warning: Type mismatch in argument 'w1' at (1); passed COMPLEX(8) to REAL(8) -vib_zone_input.F:138:26: - - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 -...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -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 @@ -17766,22 +17647,15 @@ Compiling mcscf.F... Compiling mcscf_b.F... Compiling mcscf_aux.F... -mcscf_b.F:222:52: - - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -...... - 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_b.F:97:51: +Compiling mcscf_ci.F... +mcscf_ci.F:158:59: - 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) - | 1 + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 ...... - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) + 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.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -17798,6 +17672,23 @@ 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)). +mcscf_b.F:222:52: + + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +...... + 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mcscf_b.F:97:51: + + 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) + | 1 +...... + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling mcscf_etr.F... mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -17870,21 +17761,8 @@ 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) @@ -17893,6 +17771,9 @@ 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... @@ -17955,6 +17836,8 @@ Compiling pre_boxsiz.F... Compiling pre_center.F... Compiling pre_charge.F... +Compiling pre_check.F... +Compiling pre_collaps.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -17963,8 +17846,6 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling pre_check.F... -Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... Compiling pre_dihimp.F... @@ -17985,11 +17866,6 @@ 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') @@ -18040,6 +17916,11 @@ 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... @@ -18120,12 +18001,12 @@ Compiling pre_rtdbsq.F... Compiling pre_select.F... Compiling pre_seqsiz.F... +Compiling pre_sgmfil.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) -Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... Compiling pre_sgmsiz.F... @@ -18169,6 +18050,7 @@ Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... +Compiling esp_input.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -18177,7 +18059,6 @@ 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling esp_input.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -18208,6 +18089,7 @@ Compiling esp_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... +Compiling esp_wrtinp.F... esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 @@ -18232,7 +18114,6 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_wrtinp.F... Compiling esp_jacobi.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a esp.o esp_dalloc.o esp_denmat.o esp_elemom.o esp_esp.o esp_fastesp.o esp_getden.o esp_fit.o esp_getg.o esp_getx.o esp_grdcnt.o esp_grid.o esp_input.o esp_malloc.o esp_matinv.o esp_out.o esp_plt.o esp_rms.o esp_rtdbin.o esp_wrtinp.o esp_jacobi.o @@ -18286,7 +18167,6 @@ 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... hess_energyinit.F:63:60: @@ -18312,8 +18192,6 @@ 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)). -Compiling xc_exit_index.F... -Compiling xc_init_index.F... Compiling hess_check.F... hess_check.F:53:57: @@ -18323,6 +18201,16 @@ 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 nucdd_cont.F... +Compiling nucdd_calc.F... +Compiling xc_cpks_coeff.F... +Compiling oned_calc.F... +Compiling onedd_cont.F... +Compiling get_wdens.F... +Compiling onedd_calc.F... +Compiling xc_exit_index.F... +Compiling hess_dipder.F... +Compiling xc_init_index.F... Compiling xc_nucder_gen.F... xc_nucder_gen.F:26:43: @@ -18334,18 +18222,7 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -Compiling nucdd_cont.F... -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... @@ -18365,6 +18242,10 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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 shell_fock_build_cam.F... Compiling hess_cphf.F... hess_cphf.F:1212:61: @@ -18391,7 +18272,6 @@ Compiling hess_hssout.F... Compiling hess_print.F... Compiling hess_tidy.F... -Compiling uhf_fock_setup.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -18400,6 +18280,7 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling uhf_fock_setup.F... Compiling uhf_fock_finish.F... Compiling print_dens_bit.F... Compiling shell_fock_build_ext.F... @@ -18507,6 +18388,7 @@ 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) @@ -18568,7 +18450,6 @@ 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... @@ -18690,6 +18571,7 @@ 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) @@ -18722,7 +18604,6 @@ 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... @@ -18734,6 +18615,8 @@ Compiling dplot.F... Compiling get_grid.F... Compiling create_contour.F... +Compiling dmat.F... +Compiling errmem.F... dplot.F:107:52: 87 | & lgaussian)) then @@ -18742,8 +18625,6 @@ 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... dplot_input.F:299:58: @@ -18759,6 +18640,14 @@ Compiling dplot_dump.F... Compiling dplot_dos.F... Compiling ao_rdm_read.F... +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling get_transden.F... get_transden.F:104:44: @@ -18807,14 +18696,6 @@ 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) -dplot_dos.F:86:11: - - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling get_diffden.F... get_diffden.F:104:44: @@ -18871,6 +18752,7 @@ 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)) @@ -18887,6 +18769,8 @@ 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... +Compiling mp2_make_tot_wdens.F... mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -18911,9 +18795,6 @@ 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... @@ -18948,25 +18829,24 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling mp2_lai_uhf.F... -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)). -mp2_lai_uhf.F:84:55: +Compiling mp2_lai_fock_uhf.F... +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, '+') @@ -18975,6 +18855,7 @@ 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 @@ -18983,6 +18864,7 @@ 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) @@ -18993,8 +18875,8 @@ 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) @@ -19013,7 +18895,6 @@ 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 @@ -19023,14 +18904,7 @@ Compiling hnd_efgmap.F... Compiling hnd_efgmap_z4.F... Compiling hnd_elfmap.F... -hnd_elfmap.F:140:35: - - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 -...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling hnd_elpmap.F... hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -19039,13 +18913,6 @@ 115 | & dbl_mb(k_efcc))) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -hnd_elfmap.F:275:44: - - 274 | call ecce_print1('EField components',MT_DBL,elf,3) - | 2 - 275 | call ecce_print1('EField',MT_DBL,elfld,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_efgmap.F:255:49: 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) @@ -19054,6 +18921,29 @@ 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_elfmap.F:140:35: + + 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) + | 2 +...... + 140 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +hnd_elfmap.F:275:44: + + 274 | call ecce_print1('EField components',MT_DBL,elf,3) + | 2 + 275 | call ecce_print1('EField',MT_DBL,elfld,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_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) @@ -19094,19 +18984,9 @@ 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) @@ -19115,6 +18995,7 @@ 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... @@ -19174,6 +19055,7 @@ Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... Compiling giaofock.F... +Compiling hnd_giaox.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -19190,7 +19072,7 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling hnd_giaox.F... +Compiling hnd_hyperfine_zora.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -19207,9 +19089,7 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_hyperfine_zora.F... Compiling hnd_gshift_zora.F... -Compiling hnd_giaox_zora.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -19234,6 +19114,9 @@ 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_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))) @@ -19258,6 +19141,8 @@ 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_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -19306,10 +19191,6 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling int_giao_1ega.F... -Compiling giao_aotomo.F... -Compiling hnd_diag.F... -Compiling hnd_spinspin.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -19324,6 +19205,7 @@ 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)) @@ -19348,7 +19230,6 @@ 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: @@ -19400,7 +19281,6 @@ 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling get_vecB1.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -19409,6 +19289,7 @@ 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling get_vecB1.F... Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... @@ -19433,6 +19314,7 @@ Compiling CalcPerturbedTDPmat1.F... Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... +Compiling ibo_localization.F... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -19449,12 +19331,20 @@ 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ibo_localization.F... Compiling pm_localization.F... Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... Compiling aor_r1_beta_anl_tools.F... Compiling task_raman.F... +Compiling raman_input.F... +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.)) @@ -19463,6 +19353,7 @@ 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... task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -19479,17 +19370,16 @@ 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... -Compiling raman.F... -raman_input.F:93:58: +Compiling waimfile.F... +Compiling hnd_eldmap_grid.F... +hnd_eldmap_grid.F:111:35: - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 + 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 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 waimfile.F... + 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)). waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -19514,17 +19404,9 @@ 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)). -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... Compiling prop_grid.F... +Compiling prop_polfromsos.F... prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -19533,7 +19415,6 @@ 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling prop_polfromsos.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libproperty.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libproperty.a hnd_efgmap.o hnd_efgmap_z4.o hnd_elfmap.o hnd_elpmap.o hnd_eldmap.o hnd_elpiso.o hnd_spind.o hnd_elfcon.o hnd_elfcon_symm.o hnd_mtpcon.o hnd_mtpole.o prop_input.o prop.o prp.o hnd_mulken.o wnbofile.o wefgfile.o whypfile.o wgshiftfile.o wshldfile.o hnd_prp_get_dens.o hnd_prp_vec_read.o hnd_prop_dens_make.o hnd_property.o giaofock.o hnd_giaox.o hnd_hyperfine_zora.o hnd_gshift_zora.o hnd_giaox_zora.o int_giao_1ega.o giao_aotomo.o hnd_diag.o hnd_spinspin.o hnd_sdfc.o hnd_psoten.o hnd_dsoten.o prop_atom.o aoresponse_driver.o aoresponse_driver_new.o int_mpole_1ega.o aoresponse.o aoresponse_beta.o aor_write_roadata.o aoresponse_beta2.o fiao_f1_movecs.o aor_r1_tensor.o aor_r1_tensor_giao.o aor_r1_beta.o aor_r1_beta_anl.o giao_b1_movecs.o fiao_b1_movecs.o get_vecB1.o get_vecF1.o aor_get_fiaoints.o aor_get_giaoints.o aoresponse_giao_rhs.o get_alfaorbeta_reim.o CalcPerturbedTDPmat1.o CalcPerturbedTDPmat1_opt.o localization_driver.o ibo_localization.o pm_localization.o hnd_vec_write.o giao_b1_movecs_tools.o aor_r1_beta_anl_tools.o task_raman.o raman_input.o raman.o waimfile.o hnd_eldmap_grid.o prop_moldenfile.o prop_grid.o prop_polfromsos.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libproperty.a @@ -19543,6 +19424,7 @@ 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)) @@ -19551,7 +19433,6 @@ 62 | if (.not. rtdb_put(rtdb, 'cosmo:dcds', mt_dbl,3*nat,dcds)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cosmo_smd_output.F... mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) @@ -19617,6 +19498,7 @@ 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)) @@ -19625,6 +19507,7 @@ 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_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -19657,8 +19540,6 @@ 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cosmo_tidy.F... -Compiling cosmo_def_radii.F... cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19668,7 +19549,6 @@ | 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)) @@ -19677,6 +19557,8 @@ 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)) @@ -19685,7 +19567,6 @@ 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: @@ -19754,6 +19635,7 @@ 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) @@ -19778,7 +19660,6 @@ 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Making all in nwpwlib nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -19820,8 +19701,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Making all in Parallel -Compiling Parallel-mpi.F... Compiling Parallel.F... +Compiling Parallel-mpi.F... Parallel.F:808:19: 626 | call ycopy(n,a,1,b,1) @@ -20249,6 +20130,18 @@ 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, + | ^~~~~~~~~ D3dBs-new.F:41:62: 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) @@ -20335,18 +20228,8 @@ 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; - | ^~~~~~~~~ -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... D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -20433,8 +20316,6 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling hcurve.c... -Compiling olist.c... Compiling trans.F... Compiling D3dB_pfft.F... D3dB_pfft.F:4018:35: @@ -21001,6 +20882,7 @@ 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) @@ -21049,7 +20931,6 @@ 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))), @@ -21343,6 +21224,70 @@ 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) @@ -21470,71 +21415,8 @@ 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) @@ -21566,7 +21448,6 @@ 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) @@ -21724,8 +21605,9 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in lattice Compiling lattice.f... -Compiling pack.F... Compiling mask_init.F... +Compiling pack.F... +Compiling cloak.F... lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -21766,7 +21648,8 @@ 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) @@ -21798,7 +21681,22 @@ 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) @@ -21861,23 +21759,6 @@ 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling balance.F... -balance.F:483:24: - - 416 | > A(indx), - | 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... c_balance.F:457:24: @@ -21919,15 +21800,14 @@ Compiling unfold.f... Compiling xyz.F... Compiling ion.F... +Compiling katm_list.F... Compiling shake_chain.F... +Compiling fcoord.f... Compiling shake_chain2.F... +Compiling seperate_molpsp.F... Compiling shake_chain3.F... -Compiling katm_list.F... +Compiling seperate_pointcharge.F... Compiling shake_bonddiff.F... -Compiling fcoord.f... -Compiling seperate_molpsp.F... -Compiling shake_analysis.F... -Compiling molecular.F... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -21970,8 +21850,9 @@ 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling seperate_pointcharge.F... +Compiling shake_analysis.F... Compiling ion_scaling_atoms.F... +Compiling molecular.F... Compiling pspw_molecule.c... Compiling pspw_atom.c... Compiling pspw_bond.c... @@ -21985,6 +21866,7 @@ 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]; @@ -22024,7 +21906,6 @@ rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] 66 | int i, j, k, l, p, Nlinear, Nvalence; | ^ -Compiling cpi_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; @@ -22101,6 +21982,8 @@ | ^~~~~~~~~~~ Compiling qmmm_parse.c... Compiling get_word.c... +Compiling name.c... +Compiling loggrid.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; @@ -22108,11 +21991,10 @@ qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ -Compiling name.c... Compiling pred_cor.c... -Compiling loggrid.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); @@ -22126,8 +22008,8 @@ | | | | | 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; @@ -22140,7 +22022,6 @@ 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, @@ -22155,6 +22036,14 @@ 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, + | ^~ +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; + | ^~ dirac.c: In function 'R_Dirac_FixedLogDeriv': dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, @@ -22168,20 +22057,12 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -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... @@ -22193,7 +22074,6 @@ 45 | double onesixth; | ^~~~~~~~ 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; @@ -22204,6 +22084,8 @@ 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; @@ -22214,16 +22096,11 @@ 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... -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; - | ^~~~~~~~ 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; @@ -22232,8 +22109,11 @@ 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... -Compiling lyp_correlation.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; @@ -22241,6 +22121,7 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ +Compiling lyp_correlation.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; @@ -22275,6 +22156,7 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +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; @@ -22282,7 +22164,6 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ -Compiling hamann.c... Compiling troullier.c... Compiling xpansion.c... troullier.c: In function 'solve_Troullier': @@ -22292,7 +22173,6 @@ Compiling gaussj.c... Compiling vanderbilt.c... Compiling xpansion2.c... -Compiling psp1d.c... vanderbilt.c: In function 'solve_Vanderbilt': vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; @@ -22301,6 +22181,7 @@ xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; | ^~~ +Compiling psp1d.c... xpansion2.c: In function 'ddp_xpansion2': xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] 89 | double r1,r2,r4,r6,r8,r10; @@ -22317,11 +22198,11 @@ 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; | ^~~~ -Compiling rpsp.c... rtroullier.c: In function 'solve_RelTroullier': rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; @@ -22347,6 +22228,11 @@ Compiling paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... +Compiling paw_scattering.c... +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_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); @@ -22366,6 +22252,10 @@ paw_atom_driver.c:99:13: warning: unused variable 'w' [-Wunused-variable] 99 | char *w,*tc; | ^ +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_atom_driver.c:96:32: warning: unused variable 'pi' [-Wunused-variable] 96 | double rchrg,fchrg,qchrg,pi; | ^~ @@ -22459,6 +22349,10 @@ paw_atom_driver.c:85:15: warning: unused variable 'rgrid' [-Wunused-variable] 85 | double *rgrid,*psi,*psp; | ^~~~~ +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_atom_driver.c:84:20: warning: unused variable 'nrl' [-Wunused-variable] 84 | int Ngrid,nrl; | ^~~ @@ -22501,14 +22395,6 @@ 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_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; @@ -22524,53 +22410,17 @@ 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... paw_orbitals.c: In function 'paw_solve_scattering_orbitals': paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 453 | double *rgrid; | ^~~~~ -Compiling paw_kinetic_energy.c... -paw_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... -Compiling paw_vosko.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]); @@ -22599,8 +22449,39 @@ 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... +Compiling paw_dirac_exchange.c... +Compiling paw_vosko.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_hartree.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]); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Compiling paw_core.c... +paw_basis.c: In function 'paw_print_basis_test_to_file': +paw_basis.c:1299:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] + 1299 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); + | ^~ +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... @@ -22636,7 +22517,6 @@ Compiling nwpw_spline.F... Compiling nwpw_interp.F... Compiling kerker_G.F... -Compiling nwpw_gaunt.F... Compiling cpmd_properties.F... cpmd_properties.F:163:36: @@ -22659,33 +22539,12 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling auto_corr.F... Compiling generate_unfolded_xyz.F... -Compiling nwpw_compcharge.F... Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... -nwpw_compcharge.F:1606:55: - - 974 | > dbl_mb(tmp(1))) - | 2 -...... - 1606 | call Parallel_shared_vector_zero(.true.,2*npack0,v_smooth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_compcharge.F:2098:34: - - 754 | call ycopy(nray,0.0d0,0,vlray,1) - | 2 -...... - 2098 | call ycopy(2*npack0,0.0d0,0,dng_smooth,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_compcharge.F:4276:72: - - 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) - | 1 -Warning: Missing actual argument for argument '_formal_74' at (1) +Compiling nwpw_gaunt.F... Compiling getfilling.F... Compiling CIF_write.F... Compiling densityofstates.F... @@ -22695,6 +22554,7 @@ Compiling cellgeometry.F... Compiling cpsi_data.F... Compiling psi_data.F... +Compiling butter.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -22703,7 +22563,6 @@ 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 butter.F... Compiling print_elapsed_time.F... Compiling log_integrate.F... Compiling nwpw_parse.F... @@ -22720,7 +22579,6 @@ Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... -Compiling nwpw_expression.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -22729,6 +22587,9 @@ nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 250 | int sock = 0, valread; | ^~~~~~~ +Compiling nwpw_compcharge.F... +Compiling nwpw_expression.F... +Compiling nwpw_emachine.c... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -22753,7 +22614,7 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling nwpw_emachine.c... +Compiling BA_memory.F... nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; @@ -22773,20 +22634,31 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ -Compiling BA_memory.F... Compiling btdb.F... Compiling beom.F... Compiling task_paulsmatrix.F... Compiling nwpw_cosmo.F... -Compiling nwpw_born.F... -nwpw_born.F:156:60: +nwpw_compcharge.F:1606:55: - 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) - | 2 + 974 | > dbl_mb(tmp(1))) + | 2 ...... - 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). + 1606 | call Parallel_shared_vector_zero(.true.,2*npack0,v_smooth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_compcharge.F:2098:34: + + 754 | call ycopy(nray,0.0d0,0,vlray,1) + | 2 +...... + 2098 | call ycopy(2*npack0,0.0d0,0,dng_smooth,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_compcharge.F:4276:72: + + 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) + | 1 +Warning: Missing actual argument for argument '_formal_74' at (1) nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -22819,6 +22691,7 @@ 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling nwpw_born.F... nwpw_cosmo.F:144:34: 144 | > mt_dbl,1,qalpha)) then @@ -22851,6 +22724,14 @@ 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)). +nwpw_born.F:156:60: + + 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) + | 2 +...... + 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling nwpw_cdft.F... nwpw_cdft.F:65:32: @@ -24187,8 +24068,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in md_xs Making all in FEFF6L -Compiling md_xs_input.F... Compiling feff6Lib.F... +Compiling md_xs_input.F... Compiling md_xs.F... md_xs_input.F:125:50: @@ -24241,6 +24122,7 @@ 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) @@ -24273,7 +24155,6 @@ 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... @@ -24325,16 +24206,19 @@ 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) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -24415,14 +24299,11 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -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_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] 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; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -24596,70 +24477,6 @@ | 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_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:93:25: 92 | call iread(5,version,1) @@ -24787,6 +24604,70 @@ 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: @@ -24795,6 +24676,177 @@ 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... +Compiling psi_read_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) +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)) @@ -24878,6 +24930,7 @@ 3253 | call D3dB_r_Copy(1,vcee,vc) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling polarizability.F... psi.F:3260:45: 3165 | call D3dB_rr_daxpy(1,-0.5d0,vcc,vcge) @@ -25054,70 +25107,8 @@ 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_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 berry_phase_pol.F... +Compiling rho_symmetrizer.F... psi.F:10902:72: 10902 | return @@ -25128,116 +25119,6 @@ 10847 | logical function psi_2epsi_gradients(gn) | ^ note: '__result_psi_2epsi_gradients' was declared here -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 @@ -25348,6 +25229,7 @@ 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))) @@ -25356,36 +25238,6 @@ 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) @@ -25433,6 +25285,35 @@ 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 @@ -25443,6 +25324,7 @@ Compiling v_dirac.F... Compiling v_mexc.F... Compiling v_bwexc.F... +Compiling v_bwexc_euv.F... Compiling vdw-DF.F... vdw-DF.F:609:43: @@ -25462,8 +25344,8 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) -Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... +Compiling pbe96.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -25480,22 +25362,18 @@ 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling vdw_DF_kernel.F... -Compiling pbe96.f... Compiling pbesol.f... Compiling revpbe.f... -Compiling vdw_DF_get_qmesh_filename.F... Compiling blyp.f... Compiling b3lyp.F... Compiling bnl2007_x.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 vdw_DF_kernel.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... +Compiling vdw_DF_get_qmesh_filename.F... Compiling scan.f... Compiling r2scan.f... Compiling pw91c.f... @@ -25504,6 +25382,9 @@ Compiling m06.f... Compiling m06-l.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 +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 v_bwexc_all.o v_exc.o v_dirac.o v_mexc.o v_bwexc.o v_bwexc_euv.o nwpw_meta_gga.o pbe96.o pbesol.o revpbe.o blyp.o b3lyp.o bnl2007_x.o hsepbe.o beef_gga.o pw92c.o vs98.o tpss03.o scan.o r2scan.o pw91c.o pbe96x.o pbe96c.o m06.o m06-l.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in sic @@ -25523,38 +25404,6 @@ Compiling pspw_hfx.F... Compiling pspw_shfx.F... Compiling pspw_hfx_localized.F... -pspw_hfx_localized.F:306:23: - - 296 | > psi_r,1, - | 2 -...... - 306 | > psi1,1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_hfx_localized.F:481:36: - - 296 | > psi_r,1, - | 2 -...... - 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_hfx_localized.F:727:53: - - 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) - | 2 -...... - 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_hfx_localized.F:732:36: - - 300 | > dcpl_mb(A(1)),1.0d0, - | 2 -...... - 732 | > dbl_mb(tmat2(1)), 1.0d0, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_shfx.F:946:72: 946 | > real_mb(dn(1))) @@ -25696,6 +25545,38 @@ 1420 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) +pspw_hfx_localized.F:306:23: + + 296 | > psi_r,1, + | 2 +...... + 306 | > psi1,1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_hfx_localized.F:481:36: + + 296 | > psi_r,1, + | 2 +...... + 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pspw_hfx_localized.F:727:53: + + 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) + | 2 +...... + 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_hfx_localized.F:732:36: + + 300 | > dcpl_mb(A(1)),1.0d0, + | 2 +...... + 732 | > dbl_mb(tmat2(1)), 1.0d0, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_hfx.F:99:37: 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) @@ -25718,6 +25599,218 @@ 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) @@ -26059,218 +26152,6 @@ 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: @@ -26346,6 +26227,7 @@ Compiling pspw_Grsm_list.F... Compiling pspw_lmbfgs.F... Compiling pspw_lmbfgs2.F... +Compiling pspw_lmbfgs3.F... pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -26354,22 +26236,6 @@ 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:83:32: - - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 -...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:85:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:93:40: 30 | call pspw_Grsm_list_store(2*m-1,g) @@ -26378,14 +26244,6 @@ 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_lmbfgs2.F:97:25: - - 91 | > dbl_mb(ss(1)), - | 2 -...... - 97 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:111:25: 99 | > dbl_mb(ss(1)), @@ -26394,14 +26252,6 @@ 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:116:39: 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -26410,14 +26260,6 @@ 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_lmbfgs2.F:102:51: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:116:55: 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -26426,9 +26268,6 @@ 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... -Compiling pspw_diis.F... -Compiling pspw_rmmdiis.F... pspw_lmbfgs3.F:80:40: 26 | call pspw_Grsm_list_store(2*m-1,g) @@ -26445,6 +26284,48 @@ 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs2.F:83:32: + + 59 | call yscal(ngras,(-1.0d0),g,1) + | 2 +...... + 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:85:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:97:25: + + 91 | > dbl_mb(ss(1)), + | 2 +...... + 97 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs2.F:102:35: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:102:51: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling pspw_diis.F... +Compiling pspw_rmmdiis.F... pspw_diis.F:78:26: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) @@ -26562,6 +26443,7 @@ 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)) @@ -26570,22 +26452,6 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -psp_formatter.F:78:33: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_stress_formatter.F:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -26602,9 +26468,6 @@ 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... -Compiling HGH_local.F... pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26693,6 +26556,22 @@ 469 | call dwrite(2,rmax,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_formatter.F:78:33: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 78 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +psp_formatter.F:98:58: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:470:23: 427 | call dwrite(2,unita,9) @@ -26709,6 +26588,9 @@ 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... +Compiling HGH_nonlocal.F... hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -26757,7 +26639,6 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling HGH_nonlocal.F... Compiling Tesseral.F... Compiling kbppv3.F... kbppv3.F:110:48: @@ -26918,6 +26799,7 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -26941,12 +26823,10 @@ 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3d.f... Compiling integrate_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... -Compiling kbppv3e_stress.F... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26971,6 +26851,7 @@ 405 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling kbppv3e_stress.F... kbppv3e.F:408:23: 406 | call dwrite(2,unita,9) @@ -27039,6 +26920,7 @@ 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)) @@ -27141,7 +27023,6 @@ 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: @@ -27237,6 +27118,7 @@ | 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) @@ -27283,8 +27165,6 @@ 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... -Compiling wvfnc_convert_restricted.F... wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -27363,6 +27243,7 @@ 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) @@ -27395,6 +27276,7 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_wvfnc_init_input.F... wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -27457,7 +27339,6 @@ 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)) @@ -27491,6 +27372,7 @@ 93 | call iwrite(6,ne,2) | 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_init.F:103:22: 91 | call dwrite(6,unita,9) @@ -27522,7 +27404,6 @@ 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... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -27546,6 +27427,7 @@ 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling pspw_translate.F... pspw_wannier2.F:237:28: 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) @@ -27554,7 +27436,6 @@ 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: @@ -27613,27 +27494,6 @@ 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) @@ -27744,6 +27604,27 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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 @@ -27751,6 +27632,7 @@ Compiling cpsd_input.F... Compiling cpmd_input.F... Compiling cpsdv5.F... +Compiling cpmdv5.F... cpsdv5.F:790:2: 790 | #warning backspace @@ -27772,23 +27654,6 @@ 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) @@ -27806,6 +27671,22 @@ | 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: @@ -27849,14 +27730,6 @@ 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: @@ -27874,6 +27747,14 @@ 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: @@ -27898,6 +27779,7 @@ Compiling cgsd_input.F... Compiling pspw_noit_energy.F... Compiling pspw_energy.F... +Compiling pspw_gradient.F... pspw_energy.F:65:51: 49 | > runme)) @@ -27914,7 +27796,7 @@ 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) @@ -27923,9 +27805,9 @@ 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) @@ -27958,8 +27840,6 @@ 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: 197 | call ycopy(30,0.0d0,0,E,1) @@ -28000,6 +27880,8 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgoptimize1.F... +Compiling cgmdv5.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -28032,7 +27914,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgmdv5.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -28066,6 +27947,7 @@ | 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) @@ -28090,7 +27972,6 @@ 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: @@ -28161,6 +28042,7 @@ 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 @@ -28169,8 +28051,19 @@ 167 | > dbl_mb(b0(1)+(k-1)*6))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling 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... pspw_APC.F:1313:47: 1313 | > + dbl_mb(nwpw_born_u_ptr(1)+ii-1) @@ -28201,18 +28094,6 @@ Compiling util_diag_jacobi.F... Compiling util_sorteps.F... Compiling pspw_atom_Efield_grad.F... -Compiling orb_pop_aorb.F... -Compiling orb.F... -orb.F:75:45: - - 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) - | 2 -...... - 75 | > dbl_mb(b0(1)+(k-1)*6))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling pspw_Lubin_water_analysis.F... -Compiling pspw_atom_analysis.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_APC.o pspw_atom_Efield.o util_diag_jacobi.o util_sorteps.o pspw_atom_Efield_grad.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -28223,6 +28104,7 @@ 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) @@ -28263,7 +28145,6 @@ 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... @@ -28330,6 +28211,7 @@ 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) @@ -28402,6 +28284,14 @@ 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. @@ -28423,21 +28313,12 @@ 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 -Compiling pspw_2qmmm.F... Making all in pspw_Pair -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_springs.F... Compiling pspw_Pair.F... pspw_Pair.F:72:33: @@ -28602,6 +28483,7 @@ 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) @@ -28618,7 +28500,6 @@ 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))) @@ -28635,6 +28516,7 @@ 187 | call ycopy(nfft3d,dbl_mb(G_indx(1)),1,dbl_mb(Gx(1)),1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling Ursenbach_smoother.F... pspw_dplot.F:698:72: 698 | call pspw_add_core_dng(1.0d0,dbl_mb(rho(1))) @@ -28716,7 +28598,6 @@ 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 @@ -28724,6 +28605,7 @@ 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))) @@ -28732,9 +28614,9 @@ 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))) @@ -28767,8 +28649,8 @@ 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)) @@ -28785,7 +28667,6 @@ 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... @@ -28843,14 +28724,14 @@ Compiling paw_utils.F... Compiling io_utils.F... Compiling chkerr.F... +Compiling double_factorial.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... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock @@ -29367,6 +29248,7 @@ 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) @@ -29399,7 +29281,6 @@ 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: @@ -29593,6 +29474,7 @@ 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) @@ -29665,31 +29547,6 @@ 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) - | 2 -...... - 538 | call ycopy(2*(ne(1)+ne(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_cpmd.F:539:40: - - 306 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 539 | > dcpl_mb(psi0(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling paw_inner_loop_md.F... paw_inner_loop_md.F:331:32: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) @@ -29754,6 +29611,30 @@ 722 | > 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) + | 2 +...... + 538 | call ycopy(2*(ne(1)+ne(2))*npack1,dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_cpmd.F:539:40: + + 306 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 539 | > dcpl_mb(psi0(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). 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 @@ -29767,6 +29648,7 @@ Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... +Compiling paw_bfgsminimize.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) @@ -29783,7 +29665,6 @@ 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... @@ -29794,6 +29675,7 @@ 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) @@ -29866,7 +29748,6 @@ 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 @@ -29886,6 +29767,7 @@ 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)) @@ -29902,12 +29784,12 @@ 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) @@ -29932,7 +29814,6 @@ 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: @@ -29951,6 +29832,7 @@ Compiling c_bybminimize0.F... Compiling c_bybminimize.F... Compiling c_bybminimize2.F... +Compiling c_sdminimize.F... c_bybminimize2.F:318:20: 283 | > dbl_mb(rho_in(1)),1, @@ -29967,7 +29849,6 @@ 319 | > dcpl_mb(rho_junk(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling c_sdminimize.F... Compiling c_nominimize.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_minimizer.o c_cgsd_energy.o c_cgsd_noit_energy.o c_cgsd_energy_gradient.o c_cgsd_energy_stress.o c_cgsd_excited.o c_cgminimize.o c_cgminimize2.o c_cgminimizeABC.o c_bfgsminimize.o c_bfgsminimizeABC.o c_bybminimize0.o c_bybminimize.o c_bybminimize2.o c_sdminimize.o c_nominimize.o @@ -29977,6 +29858,7 @@ 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 @@ -29985,7 +29867,6 @@ 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 @@ -29993,6 +29874,7 @@ 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) @@ -30008,7 +29890,6 @@ 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) @@ -30108,6 +29989,7 @@ 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) @@ -30124,7 +30006,6 @@ 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 @@ -30132,6 +30013,38 @@ Compiling cpsp_formatter_auto.F... Compiling borbs_formatter.F... Compiling kbpp_band.F... +Compiling kbpp_band_orb.F... +kbpp_band_orb.F:104:48: + + 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_band_orb.F:240:23: + + 239 | call iwrite(2,version,1) + | 2 + 240 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_band_orb.F:245:23: + + 241 | call dwrite(2,unita,9) + | 2 +...... + 245 | call dwrite(2,rcut,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_band_orb.F:246:23: + + 241 | call dwrite(2,unita,9) + | 2 +...... + 246 | call dwrite(2,lmbda,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -30171,39 +30084,7 @@ 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) - | 2 -...... - 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:240:23: - - 239 | call iwrite(2,version,1) - | 2 - 240 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:245:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 245 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_orb.F:246:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 246 | call dwrite(2,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... @@ -30246,6 +30127,7 @@ 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) @@ -30294,7 +30176,6 @@ 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) @@ -30413,6 +30294,7 @@ 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... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -30436,7 +30318,6 @@ 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.F... 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... @@ -30448,6 +30329,30 @@ Compiling c_wvfnc_new.F... Compiling c_wvfnc_expander.F... Compiling c_wvfnc_adjust.F... +Compiling c_v_wvfnc_new.F... +c_v_wvfnc_new.F:56:20: + + 55 | call iwrite(6,version,1) + | 2 + 56 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:64:20: + + 55 | call iwrite(6,version,1) + | 2 +...... + 64 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:74:24: + + 57 | call dwrite(6,unita,9) + | 2 +...... + 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) @@ -30651,30 +30556,6 @@ 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) - | 2 - 56 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:64:20: - - 55 | call iwrite(6,version,1) - | 2 -...... - 64 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:74:24: - - 57 | call dwrite(6,unita,9) - | 2 -...... - 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pspw_reformat_c_wvfnc.F... pspw_reformat_c_wvfnc.F:53:19: @@ -30794,6 +30675,22 @@ Compiling cpsp.F... Compiling cpsp_relativistic.F... Compiling cpsp_projector.F... +Compiling cpsp_stress.F... +cpsp_stress.F:587:22: + + 586 | call iread(5,version,1) + | 2 + 587 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsp_stress.F:615:49: + + 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) + | 2 +...... + 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -30826,22 +30723,7 @@ 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) - | 2 - 587 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp_stress.F:615:49: - - 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_semicore.F... cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -30954,6 +30836,14 @@ 2061 | call Parallel_Brdcst_values(MASTER,msglen,rcore) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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:113:37: 113 | call ycopy(npsp*npack0,0.0d0,0,dbl_mb(vl(1)),1) @@ -30994,15 +30884,6 @@ 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 @@ -31218,6 +31099,18 @@ Compiling cpsi.F... Compiling c_geodesic.F... Compiling c_geodesic2.F... +Compiling cpsi_lmbda.F... +Compiling cpsi_lmbda2.F... +cpsi_lmbda2.F:79:72: + + 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) + | 1 +Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +cpsi_lmbda2.F:85:72: + + 85 | > failed) + | 1 +Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -31260,19 +31153,24 @@ 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))) @@ -31372,6 +31270,9 @@ 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... +Compiling c_check.F... +Compiling cpsi_read.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -31401,26 +31302,6 @@ 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... cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -31631,7 +31512,6 @@ 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) @@ -31671,6 +31551,7 @@ 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 v_cpsi_write.F... v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) @@ -32113,6 +31994,7 @@ Compiling chi_read.F... Compiling chi_write.F... Compiling chi_new.F... +Compiling chi_expander.F... chi_write.F:86:23: 85 | call iwrite(6,version,1) @@ -32120,46 +32002,6 @@ 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_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:76:22: - - 72 | call iread(5,version,1) - | 2 -...... - 76 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling chi_expander.F... chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -32206,6 +32048,45 @@ 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +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_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:76:22: + + 72 | call iread(5,version,1) + | 2 +...... + 76 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:84:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 83 | msglen = 3 + 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:90:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a chi_read.o chi_write.o chi_new.o chi_expander.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a @@ -32300,6 +32181,7 @@ Compiling dpssb.F... Compiling spssb.F... Compiling dpssb2.F... +Compiling spssb2.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -32316,7 +32198,6 @@ 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 spssb2.F... Compiling dpssb3.F... dpssb3.F:46:41: @@ -32352,7 +32233,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssb3.F... Compiling dpssb4.F... -Compiling spssb4.F... dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -32401,6 +32281,7 @@ 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: @@ -32650,6 +32531,7 @@ Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... +Compiling sradb2.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -32666,8 +32548,8 @@ 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) @@ -32700,8 +32582,8 @@ 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... +Compiling sradb4.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -32750,7 +32632,6 @@ 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... dradb5.F:71:44: @@ -33041,6 +32922,7 @@ 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) @@ -33056,7 +32938,6 @@ 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... @@ -33065,6 +32946,7 @@ 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) @@ -33073,7 +32955,6 @@ 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... @@ -33086,7 +32967,6 @@ 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) @@ -33095,11 +32975,14 @@ 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... Compiling ana_sizref.F... Compiling ana_tag.F... +Compiling ana_task.F... +Compiling ana_torsion.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -33107,10 +32990,9 @@ 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling ana_task.F... -Compiling ana_torsion.F... Compiling ana_wtfram.F... Compiling ana_wthdr.F... +Compiling ana_wrtpdb.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -33126,7 +33008,6 @@ 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... Compiling ana_xaver.F... Compiling ana_covar.F... @@ -33140,6 +33021,7 @@ 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)) @@ -33211,6 +33093,7 @@ 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling prp_init.F... md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) @@ -33311,8 +33194,6 @@ 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 @@ -33355,6 +33236,17 @@ Compiling cf_list.F... Compiling cf_main.F... Compiling cf_pairs.F... +Compiling cf_pbc.F... +Compiling cf_rdgeom.F... +cf_rdgeom.F:162:28: + + 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) + | 2 +...... + 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling cf_shake.F... cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -33491,17 +33383,6 @@ 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling cf_pbc.F... -Compiling cf_rdgeom.F... -cf_rdgeom.F:162:28: - - 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) - | 2 -...... - 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling cf_shake.F... Compiling cf_grid.F... Compiling cf_rdtop.F... cf_rdtop.F:356:28: @@ -33739,6 +33620,7 @@ 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)) @@ -33747,7 +33629,6 @@ 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... @@ -33770,6 +33651,7 @@ 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)) @@ -33778,7 +33660,6 @@ 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... @@ -33889,6 +33770,7 @@ Compiling qmmm.F... Compiling task_qmmm_gradient.F... Compiling mm_interface.F... +Compiling qmmm_link.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -33913,22 +33795,7 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling qmmm_link.F... Compiling qmmm_data.F... -Compiling qmmm_lbfgsb.F... -qmmm_lbfgsb.F:112:56: - - 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 2 -...... - 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -qmmm_lbfgsb.F:322:72: - - 322 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -33950,24 +33817,22 @@ 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_utils.F... -Compiling task_qmmm_energy.F... -task_qmmm_energy.F:1051:32: +Compiling qmmm_lbfgsb.F... +qmmm_lbfgsb.F:112:56: - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 + 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 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: + 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +qmmm_lbfgsb.F:322:72: - 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)). + 322 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) +Compiling qmmm_utils.F... +Compiling task_qmmm_energy.F... Compiling qmmm_main.F... qmmm_main.F:72:54: @@ -33986,6 +33851,22 @@ 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... qmmm_bq.F:66:34: @@ -34023,6 +33904,65 @@ 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) @@ -34186,98 +34126,8 @@ 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... -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 task_qmmm_dynamics.F... +Compiling qmmm_output.F... task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -34294,7 +34144,6 @@ 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: @@ -34394,6 +34243,38 @@ 295 | call ga_brdcst(msg_qmmm_misc,ostatus, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +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)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmmm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmmm.a qmmm.o task_qmmm_gradient.o mm_interface.o qmmm_link.o qmmm_data.o qmmm_lbfgsb.o qmmm_utils.o task_qmmm_energy.o qmmm_main.o qmmm_check_forces.o qmmm_bq.o qmmm_esp.o qmmm_cons.o qmmm_geom.o qmmm_bq_data.o task_qmmm_optimize.o task_qmmm_dynamics.o qmmm_output.o mm_utils.o qmmm_input.o qmmm_pes.o qmmm_property.o task_qmmm_fep.o task_qmmm_abc.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmmm.a @@ -34402,14 +34283,15 @@ Compiling qmd_init.F... Compiling qmd_driver.F... Compiling qmd_main.F... -qmd_driver.F:135:55: +Compiling qmd_input.F... +qmd_main.F:109:52: - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 -...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). + 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) + | 2 + 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) + 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34425,14 +34307,6 @@ 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] -qmd_main.F:109:52: - - 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) - | 2 - 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) - 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34448,6 +34322,14 @@ 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_driver.F:135:55: + + 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34486,8 +34368,6 @@ 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)) @@ -34504,6 +34384,8 @@ 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, @@ -34534,10 +34416,10 @@ 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... qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -34546,9 +34428,9 @@ 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... +Compiling qmd_write_trj.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34564,7 +34446,8 @@ 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, @@ -34595,6 +34478,9 @@ 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_gasdev.F... +Compiling qmd_randomize.F... +Compiling qmd_nucl_pos.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34670,8 +34556,6 @@ 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... -Compiling qmd_ran1.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34687,8 +34571,6 @@ 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_gasdev.F... -Compiling qmd_randomize.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34704,9 +34586,7 @@ 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_nucl_pos.F... Compiling qmd_nucl_vel.F... -Compiling qmd_read_rst.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34722,6 +34602,9 @@ 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, @@ -34737,8 +34620,6 @@ 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_gamdev.F... -Compiling qmd_sumno.F... Compiling qmd_fix_momentum.F... Compiling qmd_freeze_inactive.F... qmd_common.fh:34:29: @@ -34775,6 +34656,7 @@ 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, @@ -34790,8 +34672,8 @@ 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_elec_prop.F... Compiling qmd_tdks_enmo.F... +Compiling qmd_tddft_enmo.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34943,7 +34825,6 @@ 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))) @@ -34968,6 +34849,7 @@ | 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)) @@ -34991,7 +34873,6 @@ 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... qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -35001,8 +34882,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling qmd_set_den.F... -Compiling qmd_coords_vels.F... -Compiling qmd_civecs_read.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -35018,7 +34897,8 @@ 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_property.F... +Compiling qmd_coords_vels.F... +Compiling qmd_civecs_read.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -35034,6 +34914,7 @@ 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_property.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -35058,14 +34939,6 @@ 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: @@ -35076,6 +34949,14 @@ | 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: @@ -35098,6 +34979,15 @@ 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)) @@ -35298,16 +35188,6 @@ 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: @@ -35317,111 +35197,83 @@ 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_jacobi_l1.F... +Compiling tce_diis.F... Compiling tce_filename.F... -Compiling tce_jacobi_l2.F... Compiling createfile.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... Compiling deletefile.F... Compiling reconcilefile.F... -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... Compiling dratoga.F... Compiling gatodra.F... Compiling gatoeaf.F... Compiling get_block.F... -Compiling tce_jacobi_x3.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... Compiling put_block.F... -Compiling tce_jacobi_x4.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... Compiling add_block.F... Compiling tce_tidy.F... -Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_t2.F... Compiling sf_test.F... Compiling hbar.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... Compiling tce_mo2e.F... -Compiling tce_jacobi_y4.F... Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... +Compiling tce_jacobi_t3.F... Compiling tce_e_offset.F... -Compiling tce_jacobi_t3a.F... Compiling tce_guess_t1.F... +Compiling tce_guess_t2.F... +Compiling tce_jacobi_t4.F... +Compiling tce_zero.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... +Compiling tce_print_x1.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y4.F... +Compiling tce_print_x2.F... +Compiling tce_jacobi_t3a.F... Compiling tce_jacobi_x3a.F... Compiling t2_2_y2.F... -Compiling tce_guess_t2.F... +Compiling tce_residual_t1.F... +Compiling tce_residual_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 -Compiling tce_zero.F... ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in diis2 -Compiling tce_print_x1.F... -Compiling tce_diis2.F... -Compiling tce_print_x2.F... -Compiling tce_jacobi_tr1.F... -Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_tr3.F... -Compiling tce_jacobi_tr4.F... -Compiling tce_jacobi_lr1.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... -Compiling tce_residual_t1.F... -Compiling tce_residual_t2.F... -Compiling tce_jacobi_lr4.F... Compiling tce_residual_t3.F... Compiling tce_residual_t4.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 ma_pack.F... Compiling sf_print.F... +Compiling tce_diis2.F... Compiling ma_print_compact.F... Compiling ma_scale.F... Compiling copyfile.F... Compiling ddotfile.F... -Compiling tce_gradient.F... Compiling daxfile.F... -tce_gradient.F:325:54: - - 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 325 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -tce_gradient.F:940:54: - - 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling daxpyfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... Compiling tce_nud1.F... +Compiling tce_jacobi_tr1.F... Compiling tce_mod1.F... -Compiling ccsd_energy.F... +Compiling tce_jacobi_tr2.F... Compiling tce_mod1_offset.F... -Compiling ccsd_left.F... Compiling sym_abelian_axis.F... -Compiling ccsd_gradient.F... +Compiling tce_jacobi_tr3.F... Compiling tce_mod1_new.F... tce_mod1_new.F:173:24: @@ -35433,29 +35285,47 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.F... +Compiling tce_jacobi_tr4.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... -Compiling ccsd_1pdm_hh_mo.F... -Compiling ccsd_1pdm_pp_mo.F... -Compiling ccsd_1pdm_hp_mo.F... -Compiling ccsd_1pdm_ph_mo.F... Compiling tce_eom_ydiagon.F... -Compiling ccsd_2pdm_hhhh_mo.F... +Compiling tce_jacobi_lr1.F... +Compiling tce_jacobi_lr2.F... Compiling tce_t1_offset.F... +Compiling tce_jacobi_lr3.F... Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... +Compiling tce_jacobi_lr4.F... Compiling tce_t4_offset.F... -Compiling ccsd_2pdm_hhhp_mo.F... -Compiling ccsd_2pdm_hhpp_mo.F... Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... -Compiling ccsd_2pdm_hphh_mo.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/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 Compiling tce_x3_offset.F... +Making all in gradients Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... Compiling tce_y2_offset.F... +Compiling tce_gradient.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.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_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... @@ -35465,7 +35335,6 @@ Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... -Compiling ccsd_2pdm_hphp_mo.F... Compiling tce_cholesky.F... tce_cholesky.F:58:53: @@ -35477,61 +35346,50 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... +Compiling ccsd_energy.F... Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... +Compiling ccsd_left.F... Compiling get_block_ind.F... -Compiling ccsd_2pdm_hppp_mo.F... -Compiling ccsd_2pdm_pphh_mo.F... +Compiling ccsd_gradient.F... Compiling get_block_ind_sf.F... +Compiling ccsd_1pdm_hh_mo.F... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... +Compiling ccsd_1pdm_pp_mo.F... +Compiling ccsd_1pdm_hp_mo.F... Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... +Compiling ccsd_1pdm_ph_mo.F... Compiling atpart_nalength.F... Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... -Compiling ccsd_2pdm_pphp_mo.F... +Compiling ccsd_2pdm_hhhh_mo.F... +Compiling ccsd_2pdm_hhhp_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... Compiling tce_restart.F... -Compiling ccsd_2pdm_pppp_mo.F... -Compiling zvec_x_a_a.F... +Compiling ccsd_2pdm_hphh_mo.F... Compiling tce_restart_triples.F... -Compiling zvec_x_a_b_a.F... -Compiling zvec_x_a_b_b.F... -Compiling zvec_x_a_c_a.F... -Compiling zvec_x_a_c_b.F... -Compiling zvec_x_a_d.F... -Compiling zvec_x_a_e_a.F... Compiling tce_restart_quadruples.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_dens_hh_offset.F... -Compiling zvec_x_b_b_a.F... +Compiling ccsd_2pdm_hphp_mo.F... Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... -Compiling zvec_x_b_b_b.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... -Compiling zvec_x_b_c.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... -Compiling zvec_x_b_d_a.F... Compiling ao_rdm_write.F... Compiling tce_prop_start.F... -Compiling zvec_x_b_d_b.F... Compiling tce_property.F... Compiling tce_diagnose_t1.F... -Compiling zvec_x_b_e_a.F... Compiling tce_fourindex_driver.F... Compiling tce_fock_create.F... -Compiling zvec_x_b_e_b.F... +Compiling ccsd_2pdm_hppp_mo.F... Compiling tce_multipole_create.F... Compiling tce_reference_check.F... -Compiling zvec_x_b_f.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35542,90 +35400,61 @@ 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 ccsd_2pdm_pphh_mo.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... -Compiling zvec_x_c_a.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... Compiling tce_create_x1.F... Compiling tce_create_x2.F... -Compiling zvec_x_c_b.F... Compiling tce_create_x3.F... Compiling tce_create_x4.F... Compiling tce_create_y1.F... -Compiling ccsd_zvec.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... -Compiling wdm_hh_mo_a.F... Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... -Compiling wdm_hh_mo_b_a_a.F... Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... -Compiling wdm_hh_mo_b_a_b.F... -Compiling wdm_hh_mo_b_b_a.F... Compiling tce_clone_y2.F... Compiling tce_clone_y3.F... -Compiling wdm_hh_mo_b_b_b.F... Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... -Compiling wdm_hh_mo_c_a.F... Compiling tce_t4_offset_new.F... Compiling tce_x1_offset_new.F... -Compiling wdm_hh_mo_c_b_a.F... -Compiling wdm_hh_mo_c_b_b.F... Compiling tce_x2_offset_new.F... -Compiling wdm_hh_mo_c_c_a.F... Compiling tce_x3_offset_new.F... -Compiling wdm_hh_mo_c_c_b.F... -Compiling tce_y1_offset_new.F... Compiling tce_x4_offset_new.F... -Compiling wdm_hh_mo_c_d.F... +Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... -Compiling wdm_hh_mo_c_e_a.F... Compiling tce_ccsd_driver.F... Compiling tce_ccsdt_driver.F... -Compiling wdm_hh_mo_c_e_b.F... -Compiling wdm_hh_mo_c_f_a.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... -Compiling wdm_hh_mo_c_f_b.F... -Compiling wdm_hh_mo_d.F... Compiling tce_ccsd_lambda_perturbative.F... -Compiling wdm_hp_mo_a.F... -Compiling wdm_hp_mo_b_a_a.F... Compiling tce_ccsd_lambda_driver.F... Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsdtq_lambda_driver.F... -Compiling wdm_hp_mo_b_a_b.F... -Compiling wdm_hp_mo_b_b_a.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... Compiling tce_ccsdtq_response_driver.F... -Compiling wdm_hp_mo_b_b_b.F... Compiling tce_ccsd_symm_polar.F... Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... -Compiling wdm_hp_mo_b_c.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... -Compiling wdm_hp_mo_b_d_a.F... Compiling tce_ao2e_new.F... -Compiling wdm_hp_mo_b_d_b.F... -Compiling wdm_hp_mo_b_e_a.F... Compiling tce_mo2e_new.F... -Compiling wdm_hp_mo_b_e_b.F... Compiling tce_tile_new.F... Compiling tce_init_new.F... -Compiling wdm_hp_mo_b_f.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -35674,12 +35503,118 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... +Compiling ccsd_2pdm_pphp_mo.F... +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... +Compiling tce_ao2e_disk.F... +Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... +Compiling ccsd_2pdm_pppp_mo.F... +Compiling zvec_x_a_a.F... +Compiling zvec_x_a_b_a.F... +Compiling zvec_x_a_b_b.F... +Compiling tce_mo2e_incore_2eorb.F... +Compiling zvec_x_a_c_a.F... +Compiling zvec_x_a_c_b.F... +Compiling zvec_x_a_d.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling zvec_x_a_e_a.F... +Compiling zvec_x_a_e_b.F... +Compiling zvec_x_a_f_a.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling zvec_x_a_f_b.F... +Compiling zvec_x_b_a_a.F... +Compiling zvec_x_b_a_b.F... +Compiling zvec_x_b_b_a.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling zvec_x_b_b_b.F... +Compiling tce_mo2e_2emet3.F... +Compiling zvec_x_b_c.F... +Compiling zvec_x_b_d_a.F... +Compiling zvec_x_b_d_b.F... +Compiling tce_mo2e_2emet3_n5.F... +Compiling zvec_x_b_e_a.F... +Compiling tce_mo2e_2emet4.F... +Compiling zvec_x_b_e_b.F... +Compiling zvec_x_b_f.F... +Compiling tce_mo2e_2emet4_n5.F... +Compiling zvec_x_c_a.F... +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... +Compiling zvec_x_c_b.F... +Compiling cc2_energy.F... +Compiling ccsd_lambda.F... +Compiling ccsd_lr_alpha.F... +Compiling ccsd_zvec.F... +Compiling ccsd_qr_beta.F... +Compiling tce_dgeev.F... +Compiling tce_schmidt.F... +Compiling tensor_read_write.F... +tensor_read_write.F:129:39: + + 95 | k = eaf_write(unitn, offset, max_ioprocs, + | 2 +...... + 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +tensor_read_write.F:302:38: + + 275 | k = eaf_read(unitn, offset, max_ioprocs_r, + | 2 +...... + 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling tce_diis_act.F... +Compiling wdm_hh_mo_a.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling wdm_hh_mo_b_a_a.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_t2a_offset.F... +Compiling tce_x2a_offset.F... +Compiling wdm_hh_mo_b_a_b.F... +Compiling new_ga4ind_N5.F... +Compiling wdm_hh_mo_b_b_a.F... +Compiling wdm_hh_mo_b_b_b.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 wdm_hh_mo_c_a.F... +Compiling wdm_hh_mo_c_b_a.F... +Compiling new4ind_N5_osu.F... +Compiling wdm_hh_mo_c_b_b.F... +Compiling wdm_hh_mo_c_c_a.F... +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling wdm_hh_mo_c_c_b.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling wdm_hh_mo_c_d.F... +Compiling wdm_hh_mo_c_e_a.F... +Compiling tce_eom_xguess.F... +Compiling wdm_hh_mo_c_e_b.F... +Compiling wdm_hh_mo_c_f_a.F... +Compiling tce_eom_yguess.F... +Compiling wdm_hh_mo_c_f_b.F... +Compiling ma_transpose.F... +Compiling wdm_hh_mo_d.F... +Compiling wdm_hp_mo_a.F... +Compiling wdm_hp_mo_b_a_a.F... +Compiling wdm_hp_mo_b_a_b.F... +Compiling wdm_hp_mo_b_b_a.F... +Compiling wdm_hp_mo_b_b_b.F... +Compiling wdm_hp_mo_b_c.F... +Compiling wdm_hp_mo_b_d_a.F... +Compiling wdm_hp_mo_b_d_b.F... +Compiling wdm_hp_mo_b_e_a.F... +Compiling wdm_hp_mo_b_e_b.F... +Compiling wdm_hp_mo_b_f.F... Compiling wdm_hp_mo_c.F... Compiling wdm_pp_mo_a.F... Compiling wdm_pp_mo_b_a_a.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling wdm_pp_mo_b_a_b.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling wdm_pp_mo_b_b_a.F... Compiling wdm_pp_mo_b_b_b.F... Compiling wdm_pp_mo_b_c.F... @@ -35694,14 +35629,10 @@ Compiling tce_dens_hhhp_offset.F... Compiling tce_dens_hhpp_offset.F... Compiling tce_dens_hphh_offset.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling tce_ao2e_disk.F... Compiling tce_dens_hphp_offset.F... Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphh_offset.F... -Compiling tce_mo2e_disk.F... Compiling tce_dens_pphp_offset.F... -Compiling tce_mo2e_disk_2eorb.F... Compiling tce_dens_pppp_offset.F... Compiling tce_zvec_x1_offset.F... Compiling tce_2pdm_offset.F... @@ -35713,13 +35644,11 @@ Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphh.F... Compiling put_2pdm_pphp.F... -Compiling tce_mo2e_incore_2eorb.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_mo2e_incore_2eorb_split.F... Compiling put_1pdm_ph_2.F... Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... @@ -35728,6 +35657,8 @@ Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... +Compiling tce_grad1.F... +Compiling tce_grad2.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -35736,68 +35667,18 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_grad1.F... -Compiling tce_grad2.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.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 eomccsd_energy.F... -Compiling ccsd_qr_beta.F... Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... -Compiling tce_dgeev.F... -Compiling tce_schmidt.F... -Compiling tensor_read_write.F... -tensor_read_write.F:129:39: - - 95 | k = eaf_write(unitn, offset, max_ioprocs, - | 2 -...... - 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -tensor_read_write.F:302:38: - - 275 | k = eaf_read(unitn, offset, max_ioprocs_r, - | 2 -...... - 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... Compiling eomccsd_1pdm_hh_mo.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling eomccsd_1pdm_pp_mo.F... -Compiling tce_t2a_offset.F... -Compiling tce_x2a_offset.F... -Compiling new_ga4ind_N5.F... -new_ga4ind_N5.F:2049:39: - - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, - | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling new4ind_N5_osu.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling eomccsd_2pdm_hhhp_mo.F... Compiling eomccsd_2pdm_hhpp_mo.F... Compiling eomccsd_2pdm_hphh_mo.F... -Compiling tce_eom_xguess.F... -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... Compiling eomccsd_2pdm_hphp_mo.F... Compiling eomccsd_2pdm_hppp_mo.F... Compiling eomccsd_2pdm_pphh_mo.F... @@ -35911,6 +35792,7 @@ 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) @@ -35921,7 +35803,6 @@ 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: @@ -35951,7 +35832,6 @@ Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... -Compiling m2_dot_m1t1.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -35972,6 +35852,7 @@ 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: @@ -36007,26 +35888,6 @@ 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: @@ -36048,6 +35909,26 @@ 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... @@ -36134,8 +36015,8 @@ Compiling cr_eomccsd_t_n2_5.F... Compiling cr_eomccsd_t_n2_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_1.F... -Compiling cr_eomccsd_t_n2_5_2.F... Compiling cr_eomccsd_t_n2_5_2_1.F... +Compiling cr_eomccsd_t_n2_5_2.F... Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2.F... Compiling cr_eomccsd_t_n2_5_2_2_1.F... @@ -36224,6 +36105,7 @@ Compiling c1v.F... Compiling c2vt1_s.F... Compiling emb1.F... +Compiling emb2.F... emb1.F:303:72: 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -36264,7 +36146,6 @@ 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -Compiling emb2.F... emb2.F:308:72: 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -36429,6 +36310,7 @@ 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) @@ -36449,9 +36331,9 @@ 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) @@ -36472,7 +36354,6 @@ 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 @@ -36531,8 +36412,8 @@ Making all in ipccsd Compiling ipccsd_x1.F... Compiling ipccsd_x2.F... -Compiling tce_print_ipx1.F... Compiling tce_print_ipx2.F... +Compiling tce_print_ipx1.F... Compiling tce_ipx1_offset.F... Compiling tce_ipx2_offset.F... Compiling tce_eom_ipxguess.F... @@ -37066,8 +36947,8 @@ Compiling ccsdt_lambda2_6_1.F... Compiling OFFSET_ccsdt_lambda2_6_1.F... Compiling ccsdt_lambda2_6_2.F... -Compiling ccsdt_lambda2_6_3.F... Compiling ccsdt_lambda2_6_4.F... +Compiling ccsdt_lambda2_6_3.F... Compiling ccsdt_lambda2_6_4_1.F... Compiling OFFSET_ccsdt_lambda2_6_4_1.F... Compiling ccsdt_lambda2_7.F... @@ -37722,7 +37603,6 @@ Making all in mrcc Compiling tce_mrcc_input.F... Making all in include -Compiling tce_mrcc_energy.F... tce_mrcc_input.F:127:55: 87 | if (.not.rtdb_put(rtdb,'mrcc:usescffermiv',mt_log,1,.true.)) @@ -37731,6 +37611,10 @@ 127 | if (.not.rtdb_put(rtdb,'mrcc:subsize',mt_int,1,isubsize)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling tce_mrcc_energy.F... +Compiling tce_mrcc_readref.F... +Compiling tce_mrcc_calcexcit.F... +Compiling tce_mrcc_sortint.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -37752,11 +37636,6 @@ 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_readref.F... -Compiling tce_mrcc_calcexcit.F... -Compiling mr_ccsd_e.F... -Compiling tce_mrcc_sortint.F... Compiling tce_mrcc_tile.F... tce_mrcc_tile.F:180:50: @@ -37766,12 +37645,12 @@ 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_t1.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 tce_subnxtask.F... @@ -37800,17 +37679,13 @@ 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 mr_ccsd_t2.F... Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... +Compiling mr_ccsd_e.F... Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... -Compiling mr_ccsd_dcl.F... -Compiling T2_C2_1.F... -Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... -Compiling T2_pg_C2.F... Compiling tce_mrcc_diis_tidy.F... +Compiling mr_ccsd_t1.F... Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... @@ -37824,6 +37699,12 @@ Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... +Compiling mr_ccsd_t2.F... +Compiling mr_ccsd_dcl.F... +Compiling T2_C2_1.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 @@ -37936,7 +37817,6 @@ 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, @@ -37952,6 +37832,7 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling mm_neb.F... Compiling mm_cons.F... mm_cons.F:68:29: @@ -38166,6 +38047,7 @@ Compiling dimqm_input.F... Compiling dimpar_input.F... Compiling dimqm_prep.F... +Compiling dimqm_main.F... dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -38174,39 +38056,6 @@ 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)) - | 2 -...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: - - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 -...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dimqm_main.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -38241,12 +38090,43 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dimqm_prep.F:238:33: + + 235 | $ mt_int, 1, iexp)) + | 2 +...... + 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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:68:63: + + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 +...... + 235 | $ mt_int, 1, iexp)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_prep.F:174:52: + + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 +...... + 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... 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)) @@ -38255,6 +38135,7 @@ 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) @@ -38263,6 +38144,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling matvecComplex.F... +Compiling dimqm_EqmE.F... matvecComplex.F:63:62: 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -38270,7 +38152,6 @@ 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling dimqm_EqmE.F... Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... @@ -38287,8 +38168,8 @@ 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_indDipoles.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -38299,6 +38180,15 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/CHARACTER(*)). Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... +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) dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -38355,15 +38245,7 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling seeded_qmr_real.F... -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)) @@ -38372,7 +38254,6 @@ 121 | $ mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling qmr_seed_real.F... qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) @@ -38382,6 +38263,7 @@ | 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)) @@ -38398,8 +38280,8 @@ 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... +Compiling seeded_qmr_complex.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -38416,16 +38298,6 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... -dimqm_broadcast.F:33:32: - - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 -...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -38449,14 +38321,22 @@ 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... Compiling CubicSpline.F... +dimqm_broadcast.F:33:32: + + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 +...... + 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling dim_fock_xc.F... Compiling dim_getv.F... Compiling dim_tabcd.F... Compiling dim_eval_fnl.F... Compiling dim_grid_quadv0.F... Compiling dim_grid_quadv0a.F... -Compiling dim_grid_quadv0b.F... dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -38470,10 +38350,10 @@ 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) | 1 Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) +Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... dimqm_util.F:73:57: 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -38482,6 +38362,7 @@ 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling dimqm_addop_uhf.F... dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) @@ -38594,6 +38475,15 @@ Compiling gwmol.F... Compiling ga_chol_inv_seq.F... Compiling gw_input.F... +Compiling gw_defaults.F... +gw_defaults.F:29:46: + + 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. + | 2 +...... + 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -38634,15 +38524,6 @@ 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. - | 2 -...... - 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling gw_init.F... Compiling gw_finalize.F... Compiling gw_memory.F... @@ -38683,6 +38564,7 @@ | 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) @@ -38691,7 +38573,6 @@ 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling gw_analytic.F... Compiling gw_analytic_newton.F... gw_analytic_newton.F:104:28: @@ -38851,8 +38732,8 @@ Compiling jlacpy.F... Compiling ysfrk.F... Compiling ysysv.F... -Compiling ysytrf.F... Compiling ysytrs.F... +Compiling ysytrf.F... Compiling ysymm.F... Compiling ysymv.F... Compiling ysyr2k.F... @@ -39349,7 +39230,6 @@ create-stamp debian/debhelper-build-stamp fakeroot debian/rules binary dh binary --with python3 -libfakeroot internal error: payload not recognized! dh_testroot dh_prep dh_installdirs @@ -39366,7 +39246,6 @@ debian/rules execute_after_dh_link make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' dh_link -pnwchem-mpich usr/bin/nwchem.mpich usr/bin/nwchem -libfakeroot internal error: payload not recognized! dh_link -pnwchem-openmpi usr/share/man/man1/nwchem.1.gz usr/share/man/man1/nwchem.openmpi.1.gz dh_link: warning: All requested packages have been excluded (e.g. via a Build-Profile or due to architecture restrictions). dh_link -pnwchem-mpich usr/share/man/man1/nwchem.1.gz usr/share/man/man1/nwchem.mpich.1.gz @@ -39390,10 +39269,10 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_md5sums dh_builddeb -dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-7_all.deb'. -dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-7_armhf.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-7_armhf.deb'. +dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-7_armhf.deb'. dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-7_all.deb'. +dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-7_all.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-7_armhf.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-7_armhf.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -39401,12 +39280,14 @@ 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/7215/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/7215/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/2306 and its subdirectories -I: Current time: Sat Jan 4 12:39:34 -12 2025 -I: pbuilder-time-stamp: 1736037574 +I: removing directory /srv/workspace/pbuilder/7215 and its subdirectories +I: Current time: Sun Jan 5 17:15:28 +14 2025 +I: pbuilder-time-stamp: 1736046928