Diff of the two buildlogs: -- --- b1/build.log 2025-01-04 18:09:23.972104400 +0000 +++ b2/build.log 2025-01-04 19:27:48.008894046 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sat Jan 4 01:19:19 -12 2025 -I: pbuilder-time-stamp: 1735996759 +I: Current time: Sat Feb 7 14:33:15 +14 2026 +I: pbuilder-time-stamp: 1770424395 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -35,54 +35,86 @@ 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/48152/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/98650/tmp/hooks/D01_modify_environment starting +debug: Running on ionos6-i386. +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 Feb 7 00:36 /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/98650/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/98650/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='i386' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=11 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='i386' + 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]="i686-pc-linux-gnu") + 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=i386 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=21 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=i686 + HOST_ARCH=i386 IFS=' ' - INVOCATION_ID='92d546ffd1c446de84614e0956272adc' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - LD_LIBRARY_PATH='/usr/lib/libeatmydata' - LD_PRELOAD='libeatmydata.so' - 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='48152' - PS1='# ' - PS2='> ' + INVOCATION_ID=150976a6141c4d6c85bae87386ae3fcf + LANG=C + LANGUAGE=de_CH:de + LC_ALL=C + LD_LIBRARY_PATH=/usr/lib/libeatmydata + LD_PRELOAD=libeatmydata.so + MACHTYPE=i686-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=98650 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.FDA7kUZa/pbuilderrc_3hBZ --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.FDA7kUZa/b1 --logfile b1/build.log nwchem_7.2.3-7.dsc' - SUDO_GID='112' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.FDA7kUZa/pbuilderrc_I1Ry --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.FDA7kUZa/b2 --logfile b2/build.log nwchem_7.2.3-7.dsc' + SUDO_GID=112 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos12-i386 6.1.0-28-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.119-1 (2024-11-22) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-28-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.119-1 (2024-11-22) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/48152/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/98650/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -259,7 +291,7 @@ Get: 107 http://deb.debian.org/debian trixie/main i386 pkgconf i386 1.8.1-4 [26.2 kB] Get: 108 http://deb.debian.org/debian trixie/main i386 python3.12-dev i386 3.12.8-3 [505 kB] Get: 109 http://deb.debian.org/debian trixie/main i386 python3-dev i386 3.12.8-1 [26.1 kB] -Fetched 69.0 MB in 4s (16.4 MB/s) +Fetched 69.0 MB in 2s (37.1 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.12-minimal:i386. (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 ... 19951 files and directories currently installed.) @@ -622,8 +654,8 @@ Setting up tzdata (2024b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Sat Jan 4 13:24:03 UTC 2025. -Universal Time is now: Sat Jan 4 13:24:03 UTC 2025. +Local time is now: Sat Feb 7 00:37:20 UTC 2026. +Universal Time is now: Sat Feb 7 00:37:20 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -738,7 +770,11 @@ 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/98650/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/98650/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 @@ -747,12 +783,11 @@ dpkg-buildpackage: info: host architecture i386 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 11 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 21 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"" @@ -765,17 +800,17 @@ for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../util/util_module_avail.F +echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h @@ -795,26 +830,17 @@ 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 rm -f *.h *.fh rm -f *~ \#*\# Making realclean in basis -libfakeroot internal error: payload not recognized! -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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libnwcutil.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 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 ; \ @@ -824,14 +850,9 @@ fi ; rm -f dependencies Making realclean in geom -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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 -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 geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o geom_checksum.o geom_print_ecce.o geom_freeze.o geom_fragment.o geom_getsym.o geom_hnd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ @@ -853,10 +874,7 @@ fi ; rm -f dependencies Making realclean in input -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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libnwctask.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -868,12 +886,9 @@ fi ; rm -f dependencies Making realclean in pstat -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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! 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 ; \ @@ -883,9 +898,6 @@ fi ; rm -f dependencies Making realclean in rtdb -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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in hdbm rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a @@ -900,7 +912,6 @@ rm -f 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! Making clean in hdbm rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt test.o words.o if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ @@ -942,12 +953,8 @@ fi ; rm -f dependencies Making realclean in util -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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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! 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 @@ -1025,15 +1032,9 @@ fi ; rm -f dependencies Making realclean in cons -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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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! -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 ; \ @@ -1044,8 +1045,6 @@ rm -f dependencies Making realclean in NWints /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 @@ -1323,8 +1322,6 @@ rm -f dependencies Making realclean in atomscf /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libguess.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -1337,7 +1334,6 @@ rm -f dependencies Making realclean in ddscf /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! Making realclean in fast rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a make clean @@ -1368,7 +1364,6 @@ fi ; rm -f dependencies Making realclean in gradients -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libgradients.a make clean @@ -1381,7 +1376,6 @@ fi ; rm -f dependencies Making realclean in moints -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libmoints.a make clean @@ -1740,7 +1734,6 @@ 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 \ @@ -1964,9 +1957,6 @@ rm -f dependencies Making realclean in stepper /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libstepper.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -1978,7 +1968,6 @@ fi ; rm -f dependencies Making realclean in driver -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 @@ -1992,7 +1981,6 @@ rm -f dependencies Making realclean in optim /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! Making realclean in deloc rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a make clean @@ -2126,7 +2114,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libvib.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/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 ; \ @@ -2136,7 +2123,6 @@ fi ; rm -f dependencies Making realclean in mcscf -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../ddscf -I./detci -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in detci rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a @@ -2151,7 +2137,6 @@ 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 \ @@ -2184,7 +2169,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libesp.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/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 ; \ @@ -2194,8 +2178,6 @@ 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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in analytic Making realclean in dft @@ -2229,7 +2211,6 @@ rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libhessian.a make clean -libfakeroot internal error: payload not recognized! Making clean in analytic Making clean in dft rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -2255,14 +2236,9 @@ 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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libselci.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 conf htoa if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libselci.a ] ; then \ echo iprtri.o prtri.o selci_icopy.o selci_yacobi.o tred1.o tqlrat.o loadw.o rdhint.o rdhcon.o rdhwmt.o rdconf.o upkcon.o prtcon.o wrtcon.o iodiff.o bserch.o readh.o selci_renorm.o selci_sread.o selci_swrite.o pkcon.o wthcon.o wtconf.o vadd.o idmin.o isum.o rd1.o fcidim.o axb.o axbt.o gettim.o cputm.o minit.o mxmb.o selci_check.o davids.o sigma.o conf.o ci.o initci.o rdhead.o load.o loada.o mkinta.o pconls.o makeh.o mkindb.o eij.o eijeji.o makehd.o makef.o loadg.o getij.o makehs.o eirerj.o loadab.o couple.o gtijkl.o eijkj.o makhdb.o eijil.o mknsneed.o eijkl.o putinb.o inicij.o ointer.o oeq.o selci_select.o selci.o ptidy.o anal.o mkindx.o slect.o tester.o mkdele.o mkvc.o e0mp2.o mpdele.o stool.o restk.o restin.o orbanal.o selci_hpp.o mxma.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libselci.a ; \ @@ -2273,11 +2249,8 @@ rm -f dependencies Making realclean in dplot /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libdplot.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/libdplot.a ] ; then \ echo dplot.o get_grid.o create_contour.o dmat.o errmem.o get_dens.o dplot_input.o get_charges.o dplot_defgrid.o dplot_dump.o dplot_dos.o ao_rdm_read.o get_transden.o get_diffden.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdplot.a ; \ @@ -2287,12 +2260,7 @@ 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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libmp2.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -2305,8 +2273,6 @@ rm -f dependencies Making realclean in qhop /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libqhop.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -2318,7 +2284,6 @@ 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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 @@ -2331,11 +2296,9 @@ 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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/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 ; \ @@ -2350,8 +2313,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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! -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 @@ -2838,7 +2799,6 @@ fi ; \ fi ; Making clean in io -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/libnwpwlib.a ] ; then \ echo compressed_io.o nwpw_message.o second.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ @@ -4241,9 +4201,7 @@ fi ; rm -f dependencies Making realclean in band -libfakeroot internal error: payload not recognized! Making realclean in minimizer -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -4901,7 +4859,6 @@ fi ; \ fi ; Making clean in C3dB -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/libnwpwlib.a ] ; then \ echo C3dB-new.o c_trans.o C3dB_pfft.o C3dB-mpi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ @@ -5117,7 +5074,6 @@ fi ; \ fi ; Making clean in libraryps -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/libnwpwlib.a ] ; then \ echo nwpw_library.o nwpw_libfile.o nwpw_set_library.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ @@ -5152,7 +5108,6 @@ fi ; \ fi ; Making clean in coulomb -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/libpspw.a ] ; then \ echo coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ @@ -5177,7 +5132,6 @@ fi ; \ fi ; Making clean in sic -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/libpspw.a ] ; then \ echo pspw_sic.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ @@ -5322,7 +5276,6 @@ fi ; \ fi ; Making clean in mmq -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/libpspw.a ] ; then \ echo mmq.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ @@ -5338,7 +5291,6 @@ fi ; \ fi ; Making clean in charge -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/libpspw.a ] ; then \ echo pspw_charge.o pspw_efield.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ @@ -5813,7 +5765,6 @@ rm -f dependencies Making realclean in fft /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! Making realclean in pfft1.0 Making realclean in fftpack rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a @@ -5919,7 +5870,6 @@ fi ; rm -f dependencies Making realclean in python -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/include/python3.12 -I/usr/include/python3.12 -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libnwpython.a make clean @@ -5944,14 +5894,9 @@ 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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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! -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 ; \ @@ -5961,9 +5906,7 @@ fi ; rm -f dependencies Making realclean in cafe -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libcafe.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -5976,7 +5919,6 @@ rm -f dependencies Making realclean in space /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -6000,13 +5942,9 @@ fi ; rm -f dependencies Making realclean in vscf -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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libvscf.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/libvscf.a ] ; then \ echo vscf_input.o vscf.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvscf.a ; \ @@ -6016,7 +5954,6 @@ fi ; rm -f dependencies Making realclean in qmmm -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libqmmm.a make clean @@ -6029,10 +5966,7 @@ fi ; rm -f dependencies Making realclean in qmd -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/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 @@ -6044,7 +5978,6 @@ fi ; rm -f dependencies Making realclean in etrans -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libetrans.a make clean @@ -6292,7 +6225,6 @@ fi ; rm -f dependencies Making realclean in cisd -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -6460,7 +6392,6 @@ Making realclean in ccsd_beta rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.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/libtce.a ] ; then \ echo beta_1_all.o beta_2_all.o beta_3_all.o beta_4_all.o beta_all_offsets.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ @@ -6601,7 +6532,6 @@ rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.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 \ @@ -6972,8 +6902,6 @@ rm -f dependencies Making realclean in bq /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libbq.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -6986,10 +6914,8 @@ rm -f dependencies Making realclean in mm /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/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 ; \ @@ -7000,7 +6926,6 @@ rm -f dependencies Making realclean in cons /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -7012,9 +6937,7 @@ fi ; rm -f dependencies Making realclean in perfm -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -7027,7 +6950,6 @@ rm -f dependencies Making realclean in dntmc /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -7042,7 +6964,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 ; \ @@ -7052,10 +6973,7 @@ fi ; rm -f dependencies Making realclean in ccca -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../basis -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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/libccca.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -7092,7 +7010,6 @@ rm -f dependencies Making realclean in gwmol /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I./ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/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 @@ -7147,7 +7064,7 @@ 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 11 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 21 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' @@ -7217,17 +7134,17 @@ 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 11 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 21 nwchem_config); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 11 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 21 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 11); \ - (cd ${NWCHEM_TOP}/src/util && make -j 11); \ - (cd ${NWCHEM_TOP}/src && make -j 11 link); \ + (cd ${NWCHEM_TOP}/src && make -j 21); \ + (cd ${NWCHEM_TOP}/src/util && make -j 21); \ + (cd ${NWCHEM_TOP}/src && make -j 21 link); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 11 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 21 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX/nwchem ${NWCHEM_TOP}/bin/LINUX/nwchem.${mpi_flavor}; \ done @@ -7244,24 +7161,24 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -cat util_module_avail_F.end >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "# Request modules from user: pnnl" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../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 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 The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG +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 -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG @@ -7277,31 +7194,31 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "# Request modules from user: pnnl" >> nwchem_config.h +cp util_module_avail_F.begin ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo "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 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 The following subdirectories are built: >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG +echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG -cp util_module_avail_F.begin ../util/util_module_avail.F -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -for 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 make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src' ***warning LIBMPI ignored since FORCE_MPI_ENV not set*** @@ -8229,8 +8146,8 @@ Making libraries in basis Compiling basis.F... Compiling bas_input.F... -Compiling bas_checksum.F... Compiling bas_contrib.F... +Compiling bas_checksum.F... Compiling basisP.F... Compiling bas_blas.F... Compiling bas_blasP.F... @@ -8268,8 +8185,8 @@ Compiling geom_input2.F... Compiling geom_3d.F... Compiling geom_2d.F... -Compiling geom_1d.F... Compiling geom_numcore.F... +Compiling geom_1d.F... Compiling geom_checksum.F... Compiling geom_print_ecce.F... Compiling geom_freeze.F... @@ -8299,6 +8216,7 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling geom_hnd.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -8339,7 +8257,6 @@ 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_hnd.F... geom_hnd.F:4628:12: 4627 | 120 DO 260 NR=1,N2 @@ -8407,8 +8324,8 @@ Compiling input_set.F... Compiling input_title.F... Compiling get_inp_file.F... -Compiling speech_input.F... Compiling memory_def.F... +Compiling speech_input.F... input_set.F:173:12: 170 | $ int_mb(i_values)) @@ -8456,14 +8373,6 @@ Compiling rtdb.c... Compiling context.c... Compiling context_f2c.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)); - | ~~^ ~~~~~~~~~~~~ - | | | - | | size_t {aka unsigned int} - | long int - | %d rtdb.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] 91 | Integer type = msg_type; @@ -8476,6 +8385,14 @@ rtdb.h:145:38: note: previously declared as an array 'char[36]' 145 | extern int rtdb_getfname(const int, char [36]); | ^~~~~~~~~ +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)); + | ~~^ ~~~~~~~~~~~~ + | | | + | | size_t {aka unsigned int} + | long int + | %d context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] 135 | static void context_print() | ^~~~~~~~~~~~~ @@ -8510,49 +8427,75 @@ Compiling task_dynamics.F... Compiling task_thermo.F... Compiling task_et.F... +Compiling task_input.F... Compiling task_save_state.F... Compiling task.F... -Compiling task_input.F... -task_energy.F:284:59: +Compiling task_shell_input.F... +Compiling task_num_grad.F... +Compiling task_vscf.F... +Compiling task_property.F... +Compiling task_dntmc.F... +Compiling task_bsse.F... +Compiling task_jefftce.F... +Compiling task_ncc.F... +Compiling task_rfcf.F... +Compiling task_gwmol.F... +task_thermo.F:80:61: - 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_energy.F:68:57: + 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)). +task_rfcf.F:117:61: - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_energy.F:151:57: + 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_gwmol.F:82:53: - 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) - | 1 + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 ...... - 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_energy.F:160:58: + 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: - 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 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_dntmc.F:77:61: + + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 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_energy.F:163:59: + 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)). +task_vscf.F:98:52: - 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) - | 1 + 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) + | 2 ...... - 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) + 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_vscf.F:156:58: + + 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 156 | 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_dynamics.F:94:61: 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8561,6 +8504,14 @@ 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)). +task_et.F:46:57: + + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 +...... + 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)). task_gradient.F:560:50: 320 | $ numerical)) numerical = .false. @@ -8577,23 +8528,62 @@ 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_thermo.F:80:61: +task_num_grad.F:285:52: - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) + | 2 ...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 + 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)). -Compiling task_shell_input.F... -task_et.F:46:57: +task_num_grad.F:506:58: - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 + 467 | if (.not. rtdb_put(rtdb, gname, mt_dbl, natoms3, dbl_mb(k_grad))) + | 2 ...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + 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)). +task_energy.F:284:59: + + 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 284 | if (.not.rtdb_get(rtdb,'dft:which_mp2',mt_int,1,which_mp2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_energy.F:68:57: + + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 1 +...... + 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +task_energy.F:151:57: + + 151 | if (.not. rtdb_put(rtdb, 'task:energy', mt_dbl, 1, energy)) + | 1 +...... + 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_energy.F:160:58: + + 160 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +...... + 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_energy.F:163:59: + + 163 | if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, wall)) + | 1 +...... + 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_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8602,8 +8592,6 @@ 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_num_grad.F... -Compiling task_vscf.F... task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -8620,18 +8608,6 @@ 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_property.F... -Compiling task_dntmc.F... -task_optimize.F:160:63: - - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling task_bsse.F... -Compiling task_jefftce.F... task.F:180:50: 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) @@ -8640,73 +8616,14 @@ 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_ncc.F... -Compiling task_rfcf.F... -task_vscf.F:98:52: - - 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) - | 2 -...... - 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_vscf.F:156:58: - - 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 156 | 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_dntmc.F:77:61: - - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 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)). -task_gwmol.F:82:53: +task_optimize.F:160:63: - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 + 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)). -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_rfcf.F:117:61: - - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -task_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)). task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -8755,8 +8672,8 @@ Compiling gensym.f... Compiling gensym_extra.F... Compiling sym_vec_sym.F... -Compiling mprint.f... Compiling ludcmp.F... +Compiling mprint.f... Compiling opprint.f... Compiling sym_put_geom.F... Compiling spgen.F... @@ -8767,21 +8684,21 @@ Compiling sym_grp_name.F... Compiling sym_ap_cart.F... Compiling sym_cent_map.F... -Compiling sym_num_ops.F... -Compiling sym_ops_get.F... Compiling sym_op_get.F... -Compiling sym_pr_all.F... -Compiling sym_geom_prj.F... +Compiling sym_num_ops.F... Compiling cross_prod.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... Compiling deter3.F... +Compiling sym_ops_get.F... Compiling sym_op_clsfy.F... Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... Compiling sym_op_type.F... Compiling sym_char_tab.F... Compiling sym_pr_ctab.F... +Compiling sym_pr_all.F... +Compiling sym_geom_prj.F... Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... @@ -8820,12 +8737,16 @@ Compiling ga_maxelt.F... Compiling nga_idamax.F... Compiling ga_pcg_min.F... -Compiling line_search.F... Compiling ga_orth_vec.F... Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... Compiling ga_it_proj.F... +Compiling ga_screen.F... +Compiling line_search.F... +Compiling ga_get_diag.F... +Compiling fortchar.c... +Compiling seq_output.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -8834,17 +8755,15 @@ 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_screen.F... -Compiling ga_get_diag.F... -Compiling fortchar.c... -Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... Compiling two_ind_trn.F... Compiling util_pname.F... Compiling sread.F... -Compiling swrite.F... Compiling banner.f... +Compiling swrite.F... +Compiling util_print.F... +Compiling util_module_avail.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -8853,8 +8772,8 @@ 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 util_print.F... -Compiling util_module_avail.F... +cp util_v_stub.F util_version.F +Compiling util_nwchem_version.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -8863,14 +8782,12 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). -cp util_v_stub.F util_version.F -Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... Compiling util_nwchem_srcdir.F... -Compiling utilc_nwchem_srcdir.c... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... +Compiling utilc_nwchem_srcdir.c... Compiling ma_solve.F... Compiling ga_local_mdot.F... Compiling util_cpusec.F... @@ -8879,40 +8796,20 @@ Compiling scatter.f... Compiling ga_trace_dg.F... Compiling lcopy.f... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling util_legal.F... Compiling util_file_name.F... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 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 util_io_unit.F... -Compiling util_speak.c... Compiling util_rtdb_speak.F... +Compiling util_speak.c... Compiling util_file_copy.c... Compiling util_file_unlink.c... Compiling util_system.c... Compiling util_sleep.c... Compiling util_rtdb_state.F... Compiling ecce_print.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; - | ^~~~~~ -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_random.F... +Compiling util_job.F... +Compiling util_getenv.F... util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); @@ -8920,10 +8817,15 @@ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ -Compiling util_random.F... -Compiling util_job.F... -Compiling util_getenv.F... Compiling util_getarg.F... +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 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 util_nwchemrc.F... Compiling util_md.F... Compiling util_md_c.c... @@ -8931,24 +8833,33 @@ Compiling dgewr.F... Compiling atoi.F... Compiling indint.F... -Compiling util_wall_remain.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; + | ^~~~~~ +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 ga_normf.F... +Compiling util_wall_remain.c... Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... +util_sgroup.F:168:54: + + 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + | 2 + 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) + 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling get_density.F... Compiling moeig_read.F... Compiling util_debug.c... -corr_mk_ref.F:384:14: - - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling util_erf.F... +Compiling util_cflush.c... +Compiling util_ascii_plot.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -8957,17 +8868,14 @@ 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)). -moeig_read.F:69:45: - - 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 - 68 | if (ok .eq. 1) then - 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling util_cflush.c... -Compiling util_ascii_plot.F... Compiling util_length_scale.F... +Compiling ga_it2.F... +Compiling ga_lkain_ext.F... +Compiling ma_print.F... +Compiling freeze_input.F... +Compiling ga_extra.F... +Compiling util_test.F... +Compiling util_ga_test.F... bgj.F:399:60: 69 | & 1, itype)) then @@ -8976,7 +8884,30 @@ 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling ga_it2.F... +Compiling util.c... +corr_mk_ref.F:384:14: + + 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 384 | $ NFrzVir) ) Then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling util_patch_test.F... +Compiling util_ndim_test.F... +Compiling util_perf_test.F... +Compiling util_test_lu.F... +Compiling util_test_eig.F... +Compiling util_dra_test.F... +moeig_read.F:69:45: + + 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 + 68 | if (ok .eq. 1) then + 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling util_eaf_test.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -9009,12 +8940,13 @@ 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 ga_lkain_ext.F... -Compiling ma_print.F... -Compiling freeze_input.F... -Compiling ga_extra.F... -Compiling util_test.F... -Compiling util_ga_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... +Compiling util_xyz.F... +Compiling util_ma.F... +Compiling util_mpinap.c... +Compiling ga_lkain_2cpl3_ext.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -9023,12 +8955,101 @@ 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 util.c... -Compiling util_patch_test.F... -Compiling util_ndim_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... -Compiling util_test_eig.F... +Compiling util_dgeev.F... +util_eaf_test.F:371:30: + + 190 | $ DMAP(iter), + | 2 +...... + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +util_eaf_test.F:371:38: + + 191 | $ buf(1), buf_sz)) + | 2 +...... + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +util_eaf_test.F:387:29: + + 219 | $ DMAP(iter), + | 2 +...... + 387 | ierr = eaf_read(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +util_eaf_test.F:387:37: + + 220 | $ buf2(1), buf_sz)) + | 2 +...... + 387 | ierr = eaf_read(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling util_nwsort.F... +util_dra_test.F:101:38: + + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 +...... + 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +util_dra_test.F:162:18: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 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)). +util_dra_test.F:162:26: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 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_mygabcast.c... +Compiling util_getppn.c... +Compiling util_units.F... +Compiling util_align.F... +Compiling util_intrsc2008.F... +ga_lkain_2cpl3.F:111:34: + + 95 | & converge_precond)) + | 2 +...... + 111 | & acc)) acc = 1d-4*tol + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +ga_lkain_2cpl3.F:1259:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1259 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1275:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1275 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1301:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1301 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -9093,145 +9114,8 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling util_dra_test.F... -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -util_ga_test.F:1198:35: - - 1198 | call ga_get(g_a, 1, n, 1, n, b, n) - | 1 -...... - 1560 | call ga_get(g_a, 1, n, 1, n, b, n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). -util_ga_test.F:1232:52: - - 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 1 -...... - 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). -util_ga_test.F:891:52: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:891:68: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:975:25: - - 975 | call ga_scale(g_a, factor) - | 1 -...... - 1818 | call ga_scale(g_a, 0.123) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1012:29: - - 1012 | call ga_gather(g_a, v, iv, jv, m) - | 1 -...... - 1870 | call ga_gather(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1044:30: - - 1044 | call ga_scatter(g_a, v, iv, jv, m) - | 1 -...... - 1903 | call ga_scatter(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:18: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 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)). -util_ga_test.F:1078:38: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 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 ga_lkain_2cpl3.F... -Compiling util_io.F... -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -util_eaf_test.F:371:38: - - 191 | $ buf(1), buf_sz)) - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling util_xyz.F... -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 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)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 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_ma.F... -Compiling util_mpinap.c... -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... -Compiling util_nwsort.F... +./util_scalapack_info.bash +Compiling util_fadvise.c... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -9312,45 +9196,87 @@ 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 util_mygabcast.c... -ga_lkain_2cpl3.F:111:34: +Compiling ga_conjg.F... +Compiling nwmolden.F... +Compiling ao_1prdm_read.F... +Compiling ao_1prdm_write.F... +Compiling util_strips.F... +util_ga_test.F:1198:35: - 95 | & converge_precond)) - | 2 + 1198 | call ga_get(g_a, 1, n, 1, n, b, n) + | 1 ...... - 111 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -ga_lkain_2cpl3.F:1259:22: + 1560 | call ga_get(g_a, 1, n, 1, n, b, n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). +util_ga_test.F:1232:52: - 347 | if (odebug) call ga_print(g_a) - | 2 + 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 1 ...... - 1259 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1275:22: + 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). +util_ga_test.F:891:52: - 347 | if (odebug) call ga_print(g_a) - | 2 + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 ...... - 1275 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1301:22: + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:891:68: - 347 | if (odebug) call ga_print(g_a) - | 2 + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 ...... - 1301 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_getppn.c... -Compiling util_units.F... -Compiling util_align.F... -Compiling util_intrsc2008.F... -Compiling util_fadvise.c... -./util_scalapack_info.bash + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:975:25: + + 975 | call ga_scale(g_a, factor) + | 1 +...... + 1818 | call ga_scale(g_a, 0.123) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1012:29: + + 1012 | call ga_gather(g_a, v, iv, jv, m) + | 1 +...... + 1870 | call ga_gather(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1044:30: + + 1044 | call ga_scatter(g_a, v, iv, jv, m) + | 1 +...... + 1903 | call ga_scatter(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1078:18: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 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)). +util_ga_test.F:1078:38: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 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_mygop.F... +Compiling util_poltensor.F... +Compiling util_isnan.c... +Compiling util_blasthreads.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -9367,15 +9293,6 @@ 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 ga_conjg.F... -Compiling nwmolden.F... -Compiling ao_1prdm_read.F... -Compiling ao_1prdm_write.F... -Compiling util_strips.F... -Compiling util_poltensor.F... -Compiling util_mygop.F... -Compiling util_isnan.c... -Compiling util_blasthreads.F... Compiling util_gpu_affinity.F... Compiling util_scalapack.F... Compiling util_norm2.F... @@ -9392,10 +9309,46 @@ Compiling util_scalapack_info.F... Compiling md5wrap.c... Compiling md5.c... +/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies 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]) | ^~~~~~~~~~~~~~~~~~~~~~ -/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies +Compiling ga_matpow.F... +Compiling util_pack.F... +Compiling dabssum.F... +Compiling dabsmax.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a md5wrap.o md5.o +Compiling ifill.f... +Compiling dfill.F... +Compiling mabyte_fill.F... +Compiling zfill.f... +Compiling ga_it_lsolve.F... +Compiling ga_it_orth.F... +Compiling ga_orthog.F... +Compiling idamin.f... +Compiling util_jacobi.F... +Compiling util_rsg.f... +Compiling stpr_sjacobi.F... +Compiling util_memcpy.c... +Compiling ga_accback.c... +Compiling ga_asymmetr.c... +Compiling util_gnxtval.c... +util_pack.F:134:28: + + 77 | call ifill(ndo, 0, unpacked(i1-base), 1) + | 2 +...... + 134 | call ifill(ndo, 0, unpacked(i2-base), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). +Compiling nxtask.F... +Compiling util_mirror.F... +Compiling ga_copy_dz.F... +Compiling dgami.f... +Compiling util_eri_cholesky.F... +Compiling util_test_cholesky.F... +Compiling util_sillysort.F... ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -9446,44 +9399,16 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling ga_matpow.F... -Compiling util_pack.F... -Compiling dabsmax.F... -Compiling dabssum.F... -Compiling dfill.F... -Compiling ifill.f... -Compiling mabyte_fill.F... -Compiling zfill.f... -Compiling ga_it_lsolve.F... -Compiling ga_it_orth.F... -util_pack.F:134:28: - - 77 | call ifill(ndo, 0, unpacked(i1-base), 1) - | 2 -...... - 134 | call ifill(ndo, 0, unpacked(i2-base), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). -Compiling ga_orthog.F... -Compiling idamin.f... -Compiling util_jacobi.F... -Compiling util_rsg.f... -Compiling stpr_sjacobi.F... -Compiling util_memcpy.c... -Compiling ga_accback.c... -Compiling ga_asymmetr.c... -Compiling util_gnxtval.c... -Compiling nxtask.F... -Compiling util_mirror.F... -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... -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 icopy.f... +Compiling dsum.f... +Compiling dgefa.f... +Compiling zsum.f... +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -9492,14 +9417,6 @@ 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 dsum.f... -Compiling dgefa.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 zsum.f... -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a 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 output.o errquit.o ffflush.o print_center.o util_flush.o util_sgroup.o util_host.o util_date.o input_echo.o util_transpose.o ga_iter_diag.o ga_maxelt.o nga_idamax.o ga_pcg_min.o line_search.o ga_orth_vec.o ga_ran_fill.o ga_mix.o ga_list.o ga_it_proj.o ga_screen.o ga_get_diag.o fortchar.o seq_output.o ga_mat2col.o util_ch_brd.o two_ind_trn.o util_pname.o sread.o swrite.o banner.o util_print.o util_module_avail.o util_version.o util_nwchem_version.o util_ga_version.o util_nwchem_paper.o util_nwchem_srcdir.o utilc_nwchem_srcdir.o mk_fit_xf.o int_2c_ga.o ma_solve.o ga_local_mdot.o util_cpusec.o util_wallsec.o gather.o scatter.o ga_trace_dg.o lcopy.o util_legal.o util_file_name.o util_io_unit.o util_speak.o util_rtdb_speak.o util_file_copy.o util_file_unlink.o util_system.o util_sleep.o util_rtdb_state.o ecce_print.o util_random.o util_job.o util_getenv.o util_getarg.o util_nwchemrc.o util_md.o util_md_c.o util_md_sockets.o dgewr.o atoi.o indint.o util_wall_remain.o ga_normf.o corr_mk_ref.o nw_inp_from_file.o bgj.o movecs_ecce.o get_density.o moeig_read.o util_file_copy.o util_debug.o util_erf.o util_cflush.o util_ascii_plot.o util_length_scale.o ga_it2.o ga_lkain_ext.o ma_print.o freeze_input.o ga_extra.o util_test.o util_ga_test.o util.o util_patch_test.o util_ndim_test.o util_perf_test.o util_test_lu.o util_test_eig.o util_dra_test.o util_eaf_test.o util_sf_test.o ga_lkain_2cpl3.o util_io.o util_xyz.o util_ma.o util_mpinap.o ga_lkain_2cpl3_ext.o util_dgeev.o util_nwsort.o util_mygabcast.o util_getppn.o util_units.o util_align.o util_intrsc2008.o util_fadvise.o util_scalapack_info.o ga_conjg.o nwmolden.o ao_1prdm_read.o ao_1prdm_write.o util_strips.o util_poltensor.o util_mygop.o util_isnan.o util_blasthreads.o util_gpu_affinity.o util_scalapack.o util_norm2.o util_dpofa.o util_dgedi.o linux_cpu.o linux_shift.o linux_random.o erfc.o linux_printaff.o linux_setfpucw.o linux_setfpucw.o ga_matpow.o util_pack.o dabssum.o dabsmax.o dfill.o ifill.o mabyte_fill.o zfill.o ga_it_lsolve.o ga_it_orth.o ga_orthog.o idamin.o util_jacobi.o util_rsg.o stpr_sjacobi.o util_memcpy.o ga_accback.o ga_asymmetr.o util_gnxtval.o nxtask.o util_mirror.o ga_copy_dz.o dgami.o util_eri_cholesky.o util_test_cholesky.o util_sillysort.o util_talker.o icopy.o dsum.o dgefa.o zsum.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a @@ -9507,8 +9424,8 @@ (make lib ) || exit 1 (cd ./src/c; make) Compiling clustrfix.c... -Compiling mgscs.c... Compiling pscale.c... +Compiling mgscs.c... Compiling clustrxx5.c... Compiling clustrxx4.c... Compiling pstein4.c... @@ -9517,6 +9434,31 @@ Compiling b_ortho.c... Compiling chol_bcst.c... Compiling choleski9.c... +Compiling ci_entry.c... +Compiling conjug22.c... +Compiling de_sym.c... +Compiling exit.c... +Compiling exit2.c... +Compiling forLU.c... +Compiling gmax.c... +Compiling inverse.c... +Compiling lu_mxm2.c... +Compiling forLL.c... +chol_bcst.c: In function 'chol_pipe_bcast': +chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 97 | Integer *junk, k, isize; + | ^~~~~ +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; + | ^~~~~~ +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; + | ^~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; @@ -9530,6 +9472,39 @@ pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ +peigs_dlasq1.c: In function 'peigs_dlasq1': +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ +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", + | ~~^ + | | + | long int + | %d + 243 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka int} +ci_entry.c: In function 'fil_mapvec_': +pstein4.c:242:49: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] + 242 | fprintf( stderr, " %s me = %ld argument %ld is a pointer to NULL. \n", + | ~~^ + | | + | long int + | %d + 243 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka int} +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ +clustrxx5.c: In function 'clustrinv5_': clustrxx4.c: In function 'clustrinv4_': clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 84 | DoublePrecision eps; @@ -9540,8 +9515,6 @@ clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 78 | Integer me, naproc, Zvec; | ^~~~~~ -clustrfix.c: In function 'clustrfix_': -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 ); | ~~^ ~~ @@ -9554,30 +9527,38 @@ | | | | long int Integer {aka int} | %d -clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 139 | DoublePrecision eps, xj1, xj2; - | ^~~ -clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 134 | Integer me; - | ^~ +pstein4.c:310:35: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] + 310 | fprintf( stderr, " %s me = %ld argument %ld has an illegal value. \n", + | ~~^ + | | + | long int + | %d + 311 | msg, me, -linfo); + | ~~ + | | + | Integer {aka int} +pstein4.c:310:48: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] + 310 | fprintf( stderr, " %s me = %ld argument %ld has an illegal value. \n", + | ~~^ + | | + | long int + | %d + 311 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka int} 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 ); | ~~^ ~~ | | | | long int Integer {aka int} | %d -clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] - 128 | Integer j, num_cls, num_all_cls; - | ^~~~~~~~~~~ clustrxx5.c:263:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 263 | fprintf( stderr, " me = %ld send_cl != cl_num - 1. \n", me); | ~~^ ~~ | | | | long int Integer {aka int} | %d -clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] - 127 | Integer jblk, nblk; - | ^~~~ 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 ); | ~~^ ~~ @@ -9590,6 +9571,19 @@ | | | | long int Integer {aka int} | %d +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 ) { + | ^~ +pstein4.c:475:30: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", + | ~~^ + | | + | long int + | %d + 476 | me, isize, neigval ); + | ~~ + | | + | Integer {aka int} clustrxx5.c:325:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] 325 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); | ~~^ ~~ @@ -9602,80 +9596,6 @@ | | | | long int Integer {aka int} | %d -clustrxx5.c:327:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 327 | fprintf( stderr, " me = %ld does not have a well defined start. \n", me); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -clustrfix.c: At top level: -chol_bcst.c: In function 'chol_pipe_bcast': -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ -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", - | ~~^ - | | - | long int - | %d - 243 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka int} -pstein4.c:242:49: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] - 242 | fprintf( stderr, " %s me = %ld argument %ld is a pointer to NULL. \n", - | ~~^ - | | - | long int - | %d - 243 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka int} -clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] - 62 | static Integer clustr_check(c1, cn, imin, imax) - | ^~~~~~~~~~~~ -clustrxx5.c:328:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 328 | fprintf( stderr, " me = %ld clustrinv,mgs cannot handle this. \n", me); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -pstein4.c:310:35: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] - 310 | fprintf( stderr, " %s me = %ld argument %ld has an illegal value. \n", - | ~~^ - | | - | long int - | %d - 311 | msg, me, -linfo); - | ~~ - | | - | Integer {aka int} -pstein4.c:310:48: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] - 310 | fprintf( stderr, " %s me = %ld argument %ld has an illegal value. \n", - | ~~^ - | | - | long int - | %d - 311 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka int} -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; - | ^~~~ -pstein4.c:475:30: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", - | ~~^ - | | - | long int - | %d - 476 | me, isize, neigval ); - | ~~ - | | - | Integer {aka int} pstein4.c:475:60: warning: format '%ld' expects argument of type 'long int', but argument 4 has type 'Integer' {aka 'int'} [-Wformat=] 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", | ~~^ @@ -9686,6 +9606,12 @@ | ~~~~~ | | | Integer {aka int} +clustrxx5.c:327:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 327 | fprintf( stderr, " me = %ld does not have a well defined start. \n", me); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d pstein4.c:475:74: warning: format '%ld' expects argument of type 'long int', but argument 5 has type 'Integer' {aka 'int'} [-Wformat=] 475 | fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", | ~~^ @@ -9696,37 +9622,15 @@ | ~~~~~~~ | | | Integer {aka int} -peigs_dlasq1.c: In function 'peigs_dlasq1': -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ -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; - | ^~~~ -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... -Compiling exit.c... -Compiling exit2.c... -de_sym.c: In function 'un_load': -Compiling forLL.c... -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ +clustrxx5.c:328:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 328 | fprintf( stderr, " me = %ld clustrinv,mgs cannot handle this. \n", me); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +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; + | ^~~~ 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; @@ -9734,38 +9638,53 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ -Compiling forLU.c... -Compiling gmax.c... -Compiling inverse.c... -Compiling lu_mxm2.c... -Compiling mapdif.c... -Compiling mapdif1.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; + | ^~~ +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; + | ^~ +clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] + 128 | Integer j, num_cls, num_all_cls; + | ^~~~~~~~~~~ +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; | ^~~~~ +clustrfix.c: At top level: +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ inverse.c: In function 'inverseL': -Compiling matmax.c... inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ +Compiling mapdif.c... +Compiling mapdif1.c... +Compiling matmax.c... +Compiling mdif2b.c... +Compiling mdiff1.c... mapdif.c: In function 'mapdif_': mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; | ^~ +Compiling mdiff2.c... +Compiling memreq.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 mdif2b.c... -Compiling mdiff1.c... -Compiling mdiff2.c... -Compiling memreq.c... Compiling memreq_f.c... Compiling mgs5.c... Compiling mxm25.c... -memreq.c: In function 'memreq_': Compiling mxm5x.c... +Compiling mxm88.c... +Compiling mxm_ll1.c... +memreq.c: In function 'memreq_': memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; | ^~~~~~ @@ -9796,22 +9715,14 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ -Compiling mxm88.c... -Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... Compiling pdspevx.c... Compiling pdspgv_c.c... -pdspgv_c.c: In function 'pdspgv': -pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 229 | Integer i, j, k, isize, msize, me, nproc; - | ^~~~~ Compiling pdspgvx.c... -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 pdsptri.c... +Compiling peigs_cmod.f... pdspevx.c: In function 'pdspevx': pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; @@ -9843,21 +9754,35 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -Compiling pdsptri.c... -Compiling peigs_cmod.f... +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 pipe_fut.c... Compiling pmmLSL.c... Compiling pmmLUL.c... Compiling pmmlsl2.c... -pipe_fut.c: In function 'pipe_bcst_fut_col': -pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 85 | Integer *junk, *ptr, k, isize; - | ^~~~~ +pdspgv_c.c: In function 'pdspgv': +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ +Compiling pxerbla.c... +Compiling qsort.c... +Compiling resid.c... +Compiling residual.c... pmmLSL.c: In function 'pmmLSL': pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ -Compiling pxerbla.c... +pipe_fut.c: In function 'pipe_bcst_fut_col': +pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 85 | Integer *junk, *ptr, k, isize; + | ^~~~~ +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 sfnorm.c... 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; @@ -9865,44 +9790,42 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -Compiling qsort.c... -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 resid.c... -Compiling residual.c... -Compiling sfnorm.c... Compiling shellsort.c... Compiling soluf.c... Compiling sonenorm.c... Compiling soort.c... Compiling sort.c... Compiling sorteig.c... -soluf.c: In function 'upperUF_': -soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] - 91 | DoublePrecision safeulp; - | ^~~~~~~ +Compiling tred22.c... +Compiling treesort3.c... +Compiling tresid.c... +Compiling util.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 tred22.c... +soluf.c: In function 'upperUF_': +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ +Compiling xerbla.c... +Compiling mapchk.c... +Compiling pdiff.c... +Compiling pgexit.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... -Compiling util.c... -Compiling xerbla.c... -Compiling mapchk.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 pdiff.c... -Compiling pgexit.c... +Compiling reducemap.c... +Compiling pstebz10.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; + | ^~~~ 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++ ) @@ -9910,12 +9833,6 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -Compiling reducemap.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 pstebz10.c... Compiling pstebz11.c... Compiling inv_it4.c... Compiling inv_it5.c... @@ -9938,19 +9855,19 @@ 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ Compiling clustrf5.c... -inv_it5.c: In function 'inv_it5': -inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 72 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c: In function 'inv_it4': Compiling r_ritz.c... +Compiling gdot.F... +inv_it4.c: In function 'inv_it4': inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 78 | DoublePrecision xj, sep; | ^~~ inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; | ^~~~~~ -Compiling gdot.F... +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: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -9980,18 +9897,6 @@ r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~ -pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz11.c:226:6: note: 'nhigh' was declared here - 226 | nhigh, numeig, irem, isize, ival, linfo, - | ^~~~~ -pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz11.c:227:14: note: 'nlow' was declared here - 227 | iii, m, nlow, me, ncol, k, nn_procs, - | ^~~~ 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; @@ -10008,6 +9913,18 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ +pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 496 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz11.c:226:6: note: 'nhigh' was declared here + 226 | nhigh, numeig, irem, isize, ival, linfo, + | ^~~~~ +pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 496 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz11.c:227:14: note: 'nlow' was declared here + 227 | iii, m, nlow, me, ncol, k, nn_procs, + | ^~~~ clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ @@ -10017,15 +9934,15 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpeigs.a clustrfix.o mgscs.o pscale.o clustrxx5.o clustrxx4.o pstein4.o pstein5.o peigs_dlasq1.o b_ortho.o chol_bcst.o choleski9.o ci_entry.o conjug22.o de_sym.o exit.o exit2.o forLL.o forLU.o gmax.o inverse.o lu_mxm2.o mapdif.o mapdif1.o matmax.o mdif2b.o mdiff1.o mdiff2.o memreq.o memreq_f.o mgs5.o mxm25.o mxm5x.o mxm88.o mxm_ll1.o onenorm.o ortho.o pdspev_c.o pdspevx.o pdspgv_c.o pdspgvx.o pdsptri.o peigs_cmod.o pipe_fut.o pmmLSL.o pmmLUL.o pmmlsl2.o pxerbla.o qsort.o resid.o residual.o sfnorm.o shellsort.o soluf.o sonenorm.o soort.o sort.o sorteig.o tred22.o treesort3.o tresid.o util.o xerbla.o mapchk.o pdiff.o pgexit.o reducemap.o pstebz10.o pstebz11.o inv_it4.o inv_it5.o inv_it3.o peigs_tldlfact.o clustrf5.o r_ritz.o gdot.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpeigs.a (cd ./src/f77; make) -Compiling damax.f... Compiling inverm.F... +Compiling damax.f... Compiling dlaebz2.F... Compiling dstebz3.F... Compiling heapsort.f... Compiling neblw2.F... Compiling dgetavec.F... -Compiling dgetavec2.f... Compiling dgetavec3.f... +Compiling dgetavec2.f... Compiling types1.f... Compiling xerbl2.f... Compiling menode.f... @@ -10118,14 +10035,6 @@ 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -cons_springs.F:184:52: - - 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) - | 2 -...... - 184 | if(rtdb_get(rtdb, 'cons:simulate', mt_log, 1, status)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). cons.F:564:20: 564 | > mt_int,1,nfa) @@ -10134,6 +10043,14 @@ 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +cons_springs.F:184:52: + + 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) + | 2 +...... + 184 | if(rtdb_get(rtdb, 'cons:simulate', mt_log, 1, status)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcons.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcons.a cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcons.a @@ -10165,10 +10082,23 @@ Compiling int_acc.F... Compiling int_canon.F... Compiling int_chk_init.F... +Compiling int_chk_sh.F... +Compiling int_func_c.F... +Compiling int_init.F... +Compiling int_l1e3ov.F... +Compiling int_l1eall.F... +Compiling int_l1eh1.F... +Compiling int_l1eke.F... +Compiling int_l1eov.F... +Compiling int_l1epe.F... +Compiling int_l2e2c.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS Warning: "USE_TEXAS" redefined +:9:0: + +note: this is the location of the previous definition cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -10176,27 +10106,6 @@ :9:0: note: this is the location of the previous definition -:9:0: - -note: this is the location of the previous definition -Compiling int_chk_sh.F... -Compiling int_func_c.F... -Compiling int_init.F... -Compiling int_l1e3ov.F... -Compiling int_l1eall.F... -Compiling int_l1eh1.F... -Compiling int_l1eke.F... -Compiling int_l1eov.F... -int_init.F:82:47: - - 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then - | 1 -...... - 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling int_l1epe.F... -Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... @@ -10217,26 +10126,20 @@ Compiling intd_1e3ov.F... Compiling intbd_init4c.F... Compiling intbd_2e4c.F... -Compiling intbdd_init4c.F... -exact_mem.F:71:54: +int_init.F:82:47: - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 + 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then + | 1 ...... - 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)). + 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... Compiling intdd_1eh1.F... -intbdd_2e4c.F:236:25: - - 236 | call ycopy (numint,eri,1,scr,1) - | 1 -...... - 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intdd_2e2c.F... +Compiling intdd_1eov.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -10261,17 +10164,6 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intdd_1eov.F... -Compiling intdd_2e2c.F... -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling intdd_2e4c.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -10288,18 +10180,32 @@ 293 | call ycopy((3*nint_s),0.0d00,0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... Compiling intp_1eke.F... Compiling intp_1eov.F... +intbdd_2e4c.F:236:25: + + 236 | call ycopy (numint,eri,1,scr,1) + | 1 +...... + 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling intp_1epe.F... Compiling intp_2e2c.F... -Compiling intp_mpole.F... Compiling intp_2e3c.F... +Compiling intp_mpole.F... Compiling intp_1e1cpe.F... -Compiling intp_2e3ct.F... -Compiling intp_mpolel.F... -Compiling intp_txyz.F... +intd_init.F:368:50: + + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -10308,6 +10214,9 @@ 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_2e3ct.F... +Compiling intp_mpolel.F... +Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... Compiling intpd_1eov.F... @@ -10321,6 +10230,14 @@ Compiling int_1epvpe.F... Compiling int_1epxvpe.F... Compiling int_vstat1e.F... +exact_mem.F:71:54: + + 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) + | 2 +...... + 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 intdd_1eecp1.F... Compiling int_1eelec.F... Compiling int_giaoh01.F... @@ -10331,18 +10248,18 @@ Compiling int_giaobq10.F... Compiling int_giao_2e.F... Compiling int_pso.F... -Compiling int_ops.F... Compiling int_dso.F... +Compiling int_ops.F... Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... Compiling int_angmom.F... Compiling int_giaos100.F... Compiling cosmo_screen.F... -Compiling int_l2e4c.F... Compiling int_hf1sp.F... -Compiling intb_2e4c.F... +Compiling int_l2e4c.F... Compiling intb_init4c.F... +Compiling intb_2e4c.F... Compiling int_2e4c.F... int_hf1sp.F:597:56: @@ -10558,9 +10475,9 @@ Compiling hf2d_3a2b.F... Compiling hf2d_all.F... Compiling hf1PRtoAB.f... -Compiling hf2PRtoAB.f... Compiling hf2QStoCD.f... Compiling hfd3oi.F... +Compiling hf2PRtoAB.f... Compiling hf1d_cosmo.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 hf1d.o hf2d.o hfd2oi.o hfderi.o hfdkei.o hfdnai.o hfefi.o hf2d_2a.o hf2d_2b.o hf2d_2a2b.o hf2d_3a.o hf2d_3a2b.o hf2d_all.o hf1PRtoAB.o hf2PRtoAB.o hf2QStoCD.o hfd3oi.o hf1d_cosmo.o @@ -10568,16 +10485,33 @@ Making all in texas Compiling abcd.F... Compiling texas_face.F... -Compiling big_service.F... Compiling texas_hf.F... -Compiling amshift.F... +Compiling big_service.F... Compiling getmem.F... +Compiling amshift.F... Compiling assemblx.F... -Compiling cshneg.f... Compiling spec_block.F... +Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... Compiling spec_destiny.F... +Compiling memoha.F... +Compiling precalc2.F... +Compiling prepint.F... +Compiling lab_reorder.F... +Compiling rt123.F... +Compiling shells.F... +Compiling time.f... +Compiling missing.f... +Compiling zeroint.F... +Compiling texas_stubs.F... +texas_stubs.F:7:0: + + 7 | #define USE_TEXAS +Warning: "USE_TEXAS" redefined +:9:0: + +note: this is the location of the previous definition amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) @@ -10623,305 +10557,364 @@ 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: +Compiling uniq_pairs.F... +Compiling transfor.F... +uniq_pairs.F:73:72: - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) | 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: +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(4) +Compiling gencon.f... +uniq_pairs.F:74:72: - 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: + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) + | 1 +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(4) +uniq_pairs.F:40:72: - 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: + 40 | * bl(ij_uniqe) , nij_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) +uniq_pairs.F:42:72: - 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: + 42 | * bl(kl_uniqe) , nkl_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) +Compiling derivat.F... +zeroint.F:41:72: - 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: + 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:41:72: - 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) -big_service.F:805:72: + 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:41:72: - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: + 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + | 1 +Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:45:72: - 805 | s=zero - | ^ -note: 'zero' was declared here -texas_hf.F:436:72: + 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:57:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:70:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:86:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:101:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:116:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:132:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -Compiling memoha.F... -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:146:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:160:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:174:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:188:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:84:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 84 | * bl(nblock1),nbl1,nbl2,nbl4) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:94:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:94:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) | 1 Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: +spec_block.F:114:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:114:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:485:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: - 485 | * bl(iqorder),ngcont) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:485:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: - 485 | * bl(iqorder),ngcont) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:493:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:493:72: +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 122 | * bl(mxsize),bl(mxpair)) | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:41:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:41:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:202:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:218:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:230:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:242:72: - 512 | * bl(isbl_split),isplit ) + 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:254:72: - 512 | * bl(isbl_split),isplit ) + 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:269:72: - 512 | * bl(isbl_split),isplit ) + 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: - 512 | * bl(isbl_split),isplit ) + 1632 | * bl(nklbd),bl(nkled)) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) +texas_face.F:1064:72: - 512 | * bl(isbl_split),isplit ) + 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(4) +texas_face.F:1463:48: - 512 | * bl(isbl_split),isplit ) + 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) +Compiling convert.f... +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) +gencon.f:352:72: + + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +gencon.f:366:72: - 512 | * bl(isbl_split),isplit ) + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +gencon.f:370:72: - 512 | * bl(isbl_split),isplit ) + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:521:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +texas_face.F:1159:19: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 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) +precalc2.F:34:72: + + 34 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:521:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:42:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 42 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:936:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:75:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 75 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:936:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:83:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 83 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:312:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 312 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:317:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 317 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:336:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 336 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:341:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 341 | * nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:351:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:351:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:357:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:357:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:1346:72: + + 1346 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:1370:72: + + 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:1390:72: + + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:1390:72: + + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) +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) +big_service.F:805:72: + + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -11002,6 +10995,7 @@ 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +Compiling test_calc2.f... spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) @@ -11067,256 +11061,6 @@ 379 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:406:72: - - 406 | * bl(isymm),nblspec) - | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:551:72: - - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) - | 1 -Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1404:72: - - 1404 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1404:72: - - 1404 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1455:72: - - 1455 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1459:72: - - 1459 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:893:72: - - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:893:72: - - 893 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:897:72: - - 897 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1793:72: - - 1793 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:1241:72: - - 1241 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:2234:72: - - 2234 | * bl(map_ij),bl(map_kl) ) - | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:41:72: - - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -11327,16 +11071,16 @@ 1456 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:379:72: + + 379 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1473:72: 1473 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1491:72: 1491 | * bl(indx), ijenx,klenx) @@ -11357,16 +11101,11 @@ 1531 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +spec_calcint.F:386:72: - 1632 | * bl(nklbd),bl(nkled)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(4) +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) assemblx.F:1543:72: 1543 | * bl(indx)) @@ -11417,36 +11156,6 @@ 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) assemblx.F:698:72: 698 | * bl(idx1),bl(indx), ijenx,klenx) @@ -11532,7 +11241,6 @@ 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(4) -Compiling precalc2.F... assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) @@ -11543,6 +11251,11 @@ 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:809:72: 809 | * bl(idx1),bl(idx2),bl(indx)) @@ -11568,6 +11281,11 @@ 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -11618,6 +11336,11 @@ 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:386:72: + + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(4) assemblx.F:868:72: 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -11633,6 +11356,21 @@ 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:406:72: + + 406 | * bl(isymm),nblspec) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:406:72: + + 406 | * bl(isymm),nblspec) + | 1 +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) assemblx.F:55:72: 55 | * bl(ibuf2),bl(indx)) @@ -11668,244 +11406,423 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -Compiling prepint.F... -Compiling lab_reorder.F... -Compiling rt123.F... -precalc2.F:34:72: +spec_calcint.F:551:72: - 34 | * nij_uniqe,bl(ij_uniqe_p) ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:42:72: +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 42 | * nij_uniqe,bl(ij_uniqe_p) ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:75:72: +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 75 | * nkl_uniqe,bl(kl_uniqe_p) ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:83:72: +Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 83 | * nkl_uniqe,bl(kl_uniqe_p) ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:312:72: +Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 312 | * nij_uniqe,bl(ij_uniqe_p) ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:317:72: +Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 317 | * nij_uniqe,bl(ij_uniqe_p) ) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:336:72: +Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1404:72: - 336 | * nkl_uniqe,bl(kl_uniqe_p) ) + 1404 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:341:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1404:72: - 341 | * nkl_uniqe,bl(kl_uniqe_p)) + 1404 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:351:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1455:72: - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + 1455 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:351:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1455:72: - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + 1455 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:357:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1459:72: - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + 1459 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:357:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1459:72: - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + 1459 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:1346:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:893:72: - 1346 | * nij_uniqe,bl(ij_uniqe_p) ) + 893 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:1370:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:893:72: - 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) + 893 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:1390:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:897:72: - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + 897 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:897:72: + + 897 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1793:72: + + 1793 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1793:72: + + 1793 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1815:72: + + 1815 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1819:72: + + 1819 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1237:72: + + 1237 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1241:72: + + 1241 | * bl(map_n0), nbls_n0) + | 1 +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:1390:72: +spec_calcint.F:2234:72: - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) -Compiling shells.F... -Compiling time.f... -Compiling zeroint.F... -zeroint.F:41:72: +spec_calcint.F:2234:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:41:72: +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:2234:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:41:72: +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:41:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:45:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:41:72: - 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:57:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:41:72: - 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:70:72: +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) +Compiling screened_op.F... +Compiling trobsa.F... +texas_hf.F:436:72: - 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:86:72: +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: - 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:101:72: +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: - 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:116:72: +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: - 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:132:72: +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: - 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:146:72: +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: - 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:160:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: - 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:174:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: - 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:188:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: - 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:202:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: - 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:218:72: +Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: - 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:230:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: - 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:242:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: - 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:254:72: +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: - 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:269:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: - 269 | * bl(ibut2 ),lsss,lsss,1 ,1) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -Compiling missing.f... -Compiling texas_stubs.F... -Compiling uniq_pairs.F... -texas_stubs.F:7:0: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:485:72: - 7 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined -:9:0: + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:485:72: -note: this is the location of the previous definition -uniq_pairs.F:73:72: + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:493:72: - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(4) -uniq_pairs.F:74:72: +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:493:72: - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(4) -uniq_pairs.F:40:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: - 40 | * bl(ij_uniqe) , nij_uniqe ) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) -uniq_pairs.F:42:72: +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: - 42 | * bl(kl_uniqe) , nkl_uniqe ) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) -Compiling transfor.F... -Compiling gencon.f... -Compiling derivat.F... -Compiling convert.f... -gencon.f:352:72: +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -gencon.f:366:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -gencon.f:370:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -Compiling test_calc2.f... -Compiling screened_op.F... -Compiling trobsa.F... +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:941:72: + + 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) trobsa.F:292:72: 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) @@ -11944,24 +11861,16 @@ Compiling int_ecp.F... Compiling ecp_3j_prod.f... Compiling ecp_angint.f... -Compiling ecp_bess_asy.F... Compiling ecp_angrad.f... +Compiling ecp_bess_asy.F... Compiling ecp_bess_pow.f... Compiling ecp_bessel.f... Compiling ecp_c2slower.f... Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.F... -Compiling ecp_contract.f... -ecp_cart_xpd.F:117:32: - - 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) - | 2 -...... - 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_cstrans.F... +Compiling ecp_contract.f... Compiling ecp_down_m.f... Compiling ecp_gaussq.f... Compiling ecp_init_c2s.F... @@ -11971,6 +11880,14 @@ Compiling ecp_int2.F... Compiling ecp_integral.F... Compiling ecp_matpi.F... +ecp_cart_xpd.F:117:32: + + 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) + | 2 +...... + 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.F... @@ -12009,8 +11926,8 @@ Compiling ecp_gradient.F... Compiling ecp_grad_a.F... Compiling ecp_grad_b.F... -Compiling ecp_hessian.F... Compiling ecp_int2_k.F... +Compiling ecp_hessian.F... Compiling ecp_local2_k.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 ecp_sph_tens.o int_ecp.o ecp_3j_prod.o ecp_angint.o ecp_angrad.o ecp_bess_asy.o ecp_bess_pow.o ecp_bessel.o ecp_c2slower.o ecp_c2snorm.o ecp_c2srecur.o ecp_cart_xpd.o ecp_contract.o ecp_cstrans.o ecp_down_m.o ecp_gaussq.o ecp_init_c2s.o ecp_init_con.o ecp_int0.o ecp_int1.o ecp_int2.o ecp_integral.o ecp_matpi.o ecp_matpr.o ecp_radint0.o ecp_radint1.o ecp_radint2.o ecp_s2ccoef.o ecp_s2cnorm.o ecp_so_ang.o ecp_t1_Q0asy.o ecp_t1_Q0int.o ecp_t1_Q0pow.o ecp_t1_Q1asy.o ecp_t1_Q1int.o ecp_t1_Q1pow.o ecp_t1_Q2int.o ecp_t2_ghq.o ecp_t2_init0.o ecp_t2_init1.o ecp_t2_init2.o ecp_t2_p0pow.o ecp_t2_p1pow.o ecp_up_k.o ecp_local0.o ecp_local1.o ecp_local2.o ecp_locint1.o ecp_skipint.o ecp_t1_Q3asy.o ecp_t1_Q3int.o ecp_t1_Q3pow.o ecp_t1_Q4int.o ecp_t2_init3.o ecp_t2_init4.o ecp_t2_p3pow.o ecp_t2_p4pow.o ecp_ind_var.o ecp_gradient.o ecp_grad_a.o ecp_grad_b.o ecp_hessian.o ecp_int2_k.o ecp_local2_k.o @@ -12020,8 +11937,8 @@ Compiling hnd_whermt.F... Compiling hnd_rt123.F... Compiling hnd_root4.F... -Compiling hnd_droot.F... Compiling hnd_root5.F... +Compiling hnd_droot.F... Compiling hnd_1emem.F... Compiling hnd_init.F... Compiling hnd_set_acc.F... @@ -12056,6 +11973,7 @@ Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... +Compiling hnd_jkbcdf.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -12152,7 +12070,6 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... @@ -12161,8 +12078,8 @@ Compiling hnd_spdgia.F... Compiling hnd_pso.F... Compiling hnd_ops.F... -Compiling hnd_dso.F... Compiling hnd_wleg.F... +Compiling hnd_dso.F... Compiling hnd_herxyz.F... Compiling hnd_init_1eelec.F... Compiling hnd_init_dso.F... @@ -12195,14 +12112,11 @@ Compiling rel_onel.F... Compiling rel_mpole.F... Compiling rel_pvp.F... -Compiling rel_pot2.F... Compiling rel_pot.F... +Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... -Compiling rel_init_con.F... -Compiling rel_SSSS.F... Compiling rel_SSLL.F... -Compiling dmd_input.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -12211,9 +12125,17 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_SSSS.F... +Compiling rel_init_con.F... +Compiling dmd_input.F... Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... +Compiling rel_oneld_cosmo.F... +Compiling rel_2e4cd_sf.F... +Compiling rel_LLSSd.F... +Compiling rel_SSLLd.F... +Compiling rel_SSSSd.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -12222,8 +12144,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_oneld_cosmo.F... -Compiling rel_2e4cd_sf.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -12232,9 +12152,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_LLSSd.F... -Compiling rel_SSLLd.F... -Compiling rel_SSSSd.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_rel_init.o rel_input.o modelpotential_input.o set_modelpotential_params.o get_modelpotential_params.o calc_modelpotential.o rel_onel.o rel_mpole.o rel_pvp.o rel_pot.o rel_pot2.o rel_2e4c_sf.o rel_LLSS.o rel_SSLL.o rel_SSSS.o rel_init_con.o dmd_input.o zora_input.o x2c_input.o rel_oneld.o rel_oneld_cosmo.o rel_2e4cd_sf.o rel_LLSSd.o rel_SSLLd.o rel_SSSSd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a @@ -12253,14 +12170,14 @@ 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)). -int_1edk_ga.F:194:13: +int_1edkso_ga.F:182:13: - 194 | info = ga_cholesky('L',tempg_a,-1) + 182 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) -int_1edkso_ga.F:182:13: +int_1edk_ga.F:194:13: - 182 | info = ga_cholesky('L',tempg_a,-1) + 194 | info = ga_cholesky('L',tempg_a,-1) | 1 Warning: More actual than formal arguments in procedure call at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock @@ -12273,30 +12190,22 @@ Compiling orderd.F... Compiling atcond.F... Compiling denat.F... -Compiling outpud.F... Compiling hamild.F... +Compiling outpud.F... Compiling teigd.F... Compiling atomd.F... Compiling denmad.F... -Compiling jacod.F... Compiling pdfded.F... +Compiling jacod.F... Compiling tracd.F... Compiling cmergd.F... Compiling densid.F... Compiling densid_z.F... -denat.F:132:56: - - 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) - | 2 -...... - 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling shalfd.F... Compiling oeigd.F... -Compiling trafsd.F... +Compiling shalfd.F... Compiling creded.F... Compiling square.F... +Compiling trafsd.F... Compiling tramad.F... Compiling datoms.F... Compiling guess_mem.F... @@ -12305,6 +12214,14 @@ Compiling printbasis.F... Compiling atscf_ecp.F... Compiling atscf_atscf.F... +denat.F:132:56: + + 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) + | 2 +...... + 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.a orderd.o atcond.o denat.o hamild.o outpud.o teigd.o atomd.o denmad.o jacod.o pdfded.o tracd.o cmergd.o densid.o densid_z.o oeigd.o shalfd.o trafsd.o creded.o square.o tramad.o datoms.o guess_mem.o starcd.o writel.o printbasis.o atscf_ecp.o atscf_atscf.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.a @@ -12322,25 +12239,16 @@ Compiling schwarz_init.F... Compiling vectors_inp.F... Compiling int_1e_ga.F... -Compiling ga_orth_mos.F... Compiling schwarz_pr.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) +Compiling ga_orth_mos.F... Compiling schwarz_tidy.F... +Compiling int2e_balance.F... +Compiling vectors.F... +Compiling scf_sym_scr.F... +Compiling ga_cont_blk.F... +Compiling mull_pop.F... +Compiling matrix_exp.F... +Compiling scf_pstat.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -12357,6 +12265,24 @@ 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 schwarz_max.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) +Compiling movecs_proj.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -12365,6 +12291,8 @@ 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 movecs_rotate.F... +Compiling ao_fock_2e.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -12373,6 +12301,7 @@ 193 | & cam_omega)) cam_omega=0.d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling movecs_molden.F... scf.F:307:56: 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) @@ -12381,42 +12310,6 @@ 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)). -Compiling int2e_balance.F... -Compiling vectors.F... -Compiling scf_sym_scr.F... -Compiling ga_cont_blk.F... -Compiling mull_pop.F... -Compiling matrix_exp.F... -Compiling scf_pstat.F... -Compiling schwarz_max.F... -Compiling movecs_proj.F... -Compiling movecs_rotate.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 movecs_molden.F... -movecs_proj.F:181:32: - - 172 | call int_init(rtdb,2,basis_handles) - | 2 -...... - 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 ao_fock_2e.F... Compiling movecs_lock.F... Compiling fock_2e.F... Compiling fock_2e_et.F... @@ -12425,6 +12318,15 @@ Compiling fock_2e_b.F... Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... +movecs_proj.F:181:32: + + 172 | call int_init(rtdb,2,basis_handles) + | 2 +...... + 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 fock_get_blk.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -12433,6 +12335,10 @@ 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) | 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... +Compiling scf_vec_guess.F... +Compiling rohf_wrap.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -12481,69 +12387,29 @@ 131 | 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 fock_get_blk.F... -vectors.F:1308:40: - - 1302 | ierr = eaf_read(unitno, offset, len1,lgth) - | 2 -...... - 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). -vectors.F:1162:41: - - 1156 | ierr = eaf_write(unitno, offset, len1,lgth) - | 2 -...... - 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). -vectors.F:195:43: +Compiling rohf_canon.F... +Compiling rohf_k2cf.F... +mull_pop.F:162:44: - 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) - | 1 + 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) + | 2 ...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 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)). -vectors.F:77:41: - - 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:851:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 851 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:868:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:952:50: +mull_pop.F:177:40: - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 -...... - 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling scf_vec_guess.F... -Compiling rohf.F... -Compiling rohf_nr_sol.F... -Compiling rohf_wrap.F... -Compiling rohf_canon.F... -Compiling rohf_k2cf.F... + 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 rohf_precon.F... +Compiling rohf_shift.F... +Compiling rohf_step.F... +Compiling rohf_rotate.F... +Compiling scf_get_info.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -12640,10 +12506,17 @@ 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_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... -Compiling rohf_rotate.F... +Compiling rohf_hscale.F... +Compiling fock_2e_file.F... +rohf.F:135:14: + + 135 | $ int_mb(k_irs), nmo) + | 1 +...... + 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling rohf_hxx.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -12652,7 +12525,6 @@ 90 | $ zero, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling scf_get_info.F... rohf_canon.F:92:17: 79 | $ zero, g_movecs) @@ -12693,41 +12565,19 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf.F:135:14: - - 135 | $ int_mb(k_irs), nmo) - | 1 -...... - 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling rohf_hscale.F... -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... Compiling rohf_fock.F... Compiling rohf_fock2g.F... Compiling scf_movecs.F... Compiling rohf_h1e.F... Compiling rohf_h2e.F... Compiling rohf_hessv2.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_dens.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 riscf_fock.F... +Compiling riscf_init.F... Compiling movecs_phase.F... +Compiling riscf_list.F... +Compiling riscf_tidy.F... +Compiling riscf_trans.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -12760,8 +12610,10 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling riscf_fock.F... -Compiling riscf_init.F... +Compiling riscf_dovecs.F... +Compiling do_riscf.F... +Compiling rohf_scat.F... +Compiling uhf.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -12770,17 +12622,105 @@ 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 riscf_list.F... -Compiling riscf_tidy.F... -Compiling riscf_trans.F... -Compiling do_riscf.F... -Compiling riscf_dovecs.F... -Compiling rohf_scat.F... -Compiling uhf.F... -Compiling uhf_hessv.F... Compiling fock_2e_rep.F... +Compiling uhf_hessv.F... Compiling uhf_hessv2.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 print_1eints.F... Compiling print_integ_list.F... +riscf_trans.F:96:61: + + 64 | call ga_get (g_indx, i, i, j, j, indx, 1) + | 2 +...... + 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling riscf_square.F... +Compiling riscf_io.F... +Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... +Compiling rohf_diis.F... +Compiling rhf_fock.F... +Compiling ga_mat_to_vec.F... +Compiling multipole.F... +rohf_scat.F:124:35: + + 109 | if (.not.int_normalize(rtdb,basis)) + | 2 +...... + 124 | if (.not. int_normalize(rtdb,all_bas_han)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +rohf_scat.F:148:26: + + 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) + | 2 +...... + 148 | if (.not. bas_numbf(basis, nbf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +rohf_scat.F:235:33: + + 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) + | 2 +...... + 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +rohf_scat.F:264:25: + + 146 | call ga_orthog_mos(basis, g_vecs) + | 2 +...... + 264 | call ga_orthog_mos(all_bas_han, g_all) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +rohf_scat.F:279:40: + + 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') + | 2 +...... + 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)). +riscf_square.F:75:57: + + 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) + | 2 +...... + 75 | call ga_get (g_three, first, last, in, in, three, nint) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling movecs_frag.F... +Compiling localize.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 int_dip_ga.F... +movecs_frag.F:84:63: + + 56 | $ call errquit('movecs_fragment: no fragment info?',0, + | 2 +...... + 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fock_xc.F... +Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -12893,83 +12833,44 @@ 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -riscf_trans.F:96:61: - - 64 | call ga_get (g_indx, i, i, j, j, indx, 1) - | 2 -...... - 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling print_1eints.F... -Compiling riscf_square.F... -Compiling riscf_io.F... -Compiling movecs_pr_anal.F... -riscf_square.F:75:57: - - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 -...... - 75 | call ga_get (g_three, first, last, in, in, three, nint) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling rohf_lagr.F... -Compiling rohf_diis.F... -Compiling rhf_fock.F... -rohf_scat.F:124:35: - - 109 | if (.not.int_normalize(rtdb,basis)) - | 2 -...... - 124 | if (.not. int_normalize(rtdb,all_bas_han)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -rohf_scat.F:148:26: - - 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) - | 2 -...... - 148 | if (.not. bas_numbf(basis, nbf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -rohf_scat.F:235:33: +Compiling uhf_jkfac.F... +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +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... +vectors.F:1308:40: - 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) - | 2 + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 ...... - 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -rohf_scat.F:264:25: + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). +vectors.F:1162:41: - 146 | call ga_orthog_mos(basis, g_vecs) - | 2 + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 ...... - 264 | call ga_orthog_mos(all_bas_han, g_all) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -rohf_scat.F:279:40: + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). +vectors.F:195:43: - 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') - | 2 + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 ...... - 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 multipole.F... -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.F... -Compiling int_dip_ga.F... -movecs_frag.F:84:63: + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +fock_j_fit.F:17:45: - 56 | $ call errquit('movecs_fragment: no fragment info?',0, - | 2 -...... - 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling fock_xc.F... + 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) rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -12991,94 +12892,89 @@ 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) -Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... -localize.F:78:24: +vectors.F:77:41: - 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 ...... - 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) - | 2 + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:80:24: +vectors.F:851:22: - 80 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 ...... - 577 | call ga_put(g_c, 1, nbf, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:85:24: + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:868:22: - 85 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 ...... - 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:87:24: + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: - 87 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 1 + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 ...... - 577 | call ga_put(g_c, 1, nbf, s, s, c(1,1), 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -localize.F:126:39: - - 126 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:136:36: - - 136 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:145:36: - - 145 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:195:39: + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling uhf_precond_ext.F... +fock_2e_cam.F:118:49: - 195 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:205:36: + 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: - 205 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:214:36: + 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: - 214 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) - | 1 -Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) -localize.F:722:20: + 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: - 17 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) - | 2 + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 ...... - 722 | & 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) -localize.F:867:20: + 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: - 17 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) - | 2 + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 ...... - 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 rohf_hessv3.F... -Compiling fock_2e_cam.F... -fock_j_fit.F:17:45: + 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: - 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) + 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 scf_dump_evp_input.F... +Compiling cosmo_fock.F... fock_xc.F:117:54: 103 | & calc_type)) then @@ -13129,59 +13025,148 @@ 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 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... -fock_2e_cam.F:118:49: +Making all in fast +rohf_hessv3.F:862:54: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 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: + 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:863:54: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 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: + 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:882:15: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 ...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 + 882 | & g_tmp2,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:883:56: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:888:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 888 | & g_tmp3,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:890:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 890 | & g_dpv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:69:17: + + 69 | $ pflg, g_movecs, oskel, noskew, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +localize.F:78:24: + + 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 +...... + 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:134:57: +localize.F:80:24: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 80 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 ...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 + 577 | call ga_put(g_c, 1, nbf, s, s, c(1,1), 1) + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:50: +localize.F:85:24: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 85 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 ...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 + 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:56: +localize.F:87:24: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 87 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 1 ...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 + 577 | call ga_put(g_c, 1, nbf, s, s, c(1,1), 1) + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_hessv3_ext.F... +localize.F:126:39: + + 126 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:136:36: + + 136 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:145:36: + + 145 | $ nloc, iloc, nbf, nmo, g_movecs, g_sc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:195:39: + + 195 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:205:36: + + 205 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:214:36: + + 214 | $ nloc, iloc, nbf, nmo, g_movecs, g_uc) + | 1 +Warning: Rank mismatch in argument 'g_c' at (1) (scalar and rank-1) +localize.F:722:20: + + 17 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) + | 2 +...... + 722 | & 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) +localize.F:867:20: + + 17 | $ 1.0d0, g_over, g_movecs, 0.0d0, g_sc) + | 2 +...... + 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) +rohf_hessv3_ext.F:88:11: + + 88 | & g_movecs, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:429:11: + + 429 | & g_movecs, ! in : MO coefficients + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -13270,84 +13255,6 @@ 1591 | if (odebug) call ga_print(g_grad) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling uhf_hessv2_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... -rohf_hessv3.F:862:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:863:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:882:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 882 | & g_tmp2,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:883:56: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:888:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 888 | & g_tmp3,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:890:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 890 | & g_dpv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:69:17: - - 69 | $ pflg, g_movecs, oskel, noskew, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -Making all in fast -rohf_hessv3_ext.F:88:11: - - 88 | & g_movecs, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:429:11: - - 429 | & g_movecs, ! in : MO coefficients - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -uhf_hessv2_ext.F:4115:72: - - 4115 | & GA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) -uhf_hessv2_ext.F:2779:72: - - 2779 | & GA_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_8' at (1) Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... @@ -13380,17 +13287,50 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) +uhf_hessv2_ext.F:4115:72: + + 4115 | & GA_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) +uhf_hessv2_ext.F:2779:72: + + 2779 | & GA_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_8' at (1) Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... +Compiling anlfit.F... Compiling cart_trans.F... -Compiling solver.F... Compiling gauleg.f... -Compiling anlfit.F... -Compiling pot_shell.F... +Compiling solver.F... Compiling vsint.F... -Compiling fastj_direct.F... Compiling fastj_range.f... +Compiling potential.F... +Compiling pot_shell.F... +Compiling sint.F... +Compiling fastj_direct.F... +Compiling newfmm.F... +sint.F:146:72: + + 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4) +sint.F:25:72: + + 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4) +vsint.F:999:72: + + 999 | n4=n5 + | ^ +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: + + 999 | n4=n5 + | ^ +note: 'n5' was declared here solver.F:1030:15: 1029 | do j = 0,lmax @@ -13421,35 +13361,6 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -Compiling newfmm.F... -Compiling potential.F... -fastj.F:170:11: - - 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) - | 2 -...... - 170 | $ oversample)) oversample = 1.8d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -fastj.F:1994:36: - - 650 | $ radial*double_factorial(n+l+1)/ - | 2 -...... - 1994 | $ 2d0*log(double_factorial(n))+ - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here -Compiling sint.F... newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -13466,16 +13377,22 @@ 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)). -sint.F:146:72: +fastj.F:170:11: - 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4) -sint.F:25:72: + 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) + | 2 +...... + 170 | $ oversample)) oversample = 1.8d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +fastj.F:1994:36: - 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4) + 650 | $ radial*double_factorial(n+l+1)/ + | 2 +...... + 1994 | $ 2d0*log(double_factorial(n))+ + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -13537,8 +13454,8 @@ Compiling atwtest.F... Compiling direct_mp2.F... Compiling mointdriver.F... -Compiling moints_dbg.F... Compiling moints_1e.F... +Compiling moints_dbg.F... Compiling moints_gsh1.F... Compiling moints_mem.F... Compiling moints_mp2.F... @@ -13546,14 +13463,6 @@ Compiling moints_full.F... Compiling sifs0.F... Compiling sifs1.F... -direct_mp2.F:118:58: - - 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -13562,14 +13471,22 @@ 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)). -sifs1.F:1371:13: +mointdriver.F:96:28: - 911 | & fcore, ibitv, ierr ) - | 2 + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 ...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +direct_mp2.F:118:58: + + 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -13602,14 +13519,14 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mointdriver.F:96:28: +sifs1.F:1371:13: - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 + 911 | & fcore, ibitv, ierr ) + | 2 ...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). + 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) @@ -13643,8 +13560,8 @@ Compiling moints_aodisk.F... Compiling moints_2x.F... Compiling moints_6x.F... -Compiling moints_aux2.F... Compiling moints_semi.F... +Compiling moints_aux2.F... moints_aodisk.F:1719:22: 1719 | if (.not.(sprs_verify(llen,klen,itmp(1), @@ -13788,6 +13705,78 @@ Compiling conv_inp.F... Compiling cdft_inp.F... Compiling occup_input.F... +cdft_inp.F:71:54: + + 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) + | 2 +...... + 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +cdft_inp.F:89:53: + + 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) + | 2 +...... + 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +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)). +conv_inp.F:191:55: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +conv_inp.F:391:61: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 391 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +conv_inp.F:407:61: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +occup_input.F:196:52: + + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 + 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) + 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +occup_input.F:199:23: + + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 +...... + 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -13844,86 +13833,30 @@ 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) -xc_inp.F:4094:55: +dft_rdinput.F:99:52: - 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) - | 2 + 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 ...... - 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -occup_input.F:196:52: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 - 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) - 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) + 99 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, rcharge))then | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -occup_input.F:199:23: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 -...... - 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -cdft_inp.F:71:54: - - 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -cdft_inp.F:89:53: - - 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) - | 2 -...... - 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -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)). -grid_inp.F:144:60: +dft_rdinput.F:209:23: - 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) - | 2 + 110 | & mt_log, 1, nodamping)) + | 2 ...... - 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) - | 1 + 209 | & mt_int, 1, iterations)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -conv_inp.F:191:55: +xc_inp.F:4094:55: - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 + 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) + | 2 ...... - 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) + 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -conv_inp.F:391:61: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 391 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -conv_inp.F:407:61: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -13940,22 +13873,6 @@ 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)). -dft_rdinput.F:99:52: - - 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 99 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, rcharge))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -dft_rdinput.F:209:23: - - 110 | & mt_log, 1, nodamping)) - | 2 -...... - 209 | & mt_int, 1, iterations)) - | 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/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_inpana.o dft_rdinput.o dft_input.o tol_inp.o grid_inp.o xc_inp.o conv_inp.o cdft_inp.o occup_input.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -13963,17 +13880,23 @@ Making all in scf_dft Compiling dft_swapab.F... Compiling dft_main0d.F... -Compiling print_irrep_occp.F... Compiling dft_scf.F... +Compiling print_irrep_occp.F... Compiling dft_fockbld.F... Compiling dft_scfutil.F... +Compiling dft_pstat.F... Compiling dft_symbr.F... Compiling fukui.F... -Compiling dft_pstat.F... Compiling dft_canorg.F... 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... +Compiling dft_nwmolden.F... +Compiling dft_spinflip.F... +Compiling dft_quickguess.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -14022,23 +13945,27 @@ 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_scfutil.F:109:72: +dft_frac_mo.F:59:9: - 109 | & 1, 1, nbf_ao, 1, 1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -dft_scfutil.F:153:58: + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_nwmolden.F:98:30: - 151 | & frac_occ )) frac_occ=.false. - | 2 - 152 | c - 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_printinfo.F... -Compiling dft_fock_efield.F... -Compiling dft_frac_mo.F... -Compiling dft_nwmolden.F... + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 2 +...... + 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)). +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) dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -14055,32 +13982,6 @@ 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling dft_spinflip.F... -dft_canorg.F:221:53: - - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 -...... - 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_quickguess.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) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dft_nwmolden.F:98:30: - - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 -...... - 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)). dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -14185,11 +14086,27 @@ 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_fock_efield.F:95:72: +dft_scfutil.F:109:72: - 95 | $ call errquit (pname//"invalid negative exp_cutoff") + 109 | & 1, 1, nbf_ao, 1, 1) | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) +Warning: More actual than formal arguments in procedure call at (1) +dft_scfutil.F:153:58: + + 151 | & frac_occ )) frac_occ=.false. + | 2 + 152 | c + 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)). +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 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_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... @@ -14204,14 +14121,6 @@ Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... Compiling cdft_util.F... -cdft_util.F:965:11: - - 429 | if (.not. rtdb_get(rtdb, 'dft:nconstr', mt_int, 1, nconstr)) - | 2 -...... - 965 | $ multipliers(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_densm.F:103:59: 103 | status=rtdb_get(rtdb,'focc:occup_switch', mt_int,1,switch_focc) @@ -14228,23 +14137,23 @@ 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) +cdft_util.F:965:11: + + 429 | if (.not. rtdb_get(rtdb, 'dft:nconstr', mt_int, 1, nconstr)) + | 2 +...... + 965 | $ multipliers(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_swapab.o dft_main0d.o dft_scf.o print_irrep_occp.o dft_fockbld.o dft_scfutil.o dft_symbr.o dft_pstat.o fukui.o dft_canorg.o dft_diagn.o dft_dump_info.o dft_fant.o dft_printinfo.o dft_fock_efield.o dft_frac_mo.o dft_nwmolden.o dft_spinflip.o dft_quickguess.o dft_dencvg.o dft_densm.o dft_invdiag.o dft_mxovl.o dft_mxspin_ovlp.o dft_s2_value.o dft_scfcvg.o diis_bld12.o diis_bsolve.o diis_core.o diis_driver.o diis_hamwgt.o dft_fdist_init.o cdft_util.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in scf_dft_cg -Compiling dft_cscf.F... Compiling dft_cg_answer.F... +Compiling dft_cscf.F... Compiling dft_cg_info.F... -Compiling dft_cg_solve.F... Compiling dft_cg_guess.F... -dft_cg_answer.F:39:56: - - 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) - | 2 -...... - 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_solve.F... Compiling dft_get_conv_info.F... Compiling dft_roks_energy.F... Compiling dft_roks_fock.F... @@ -14253,16 +14162,21 @@ Compiling dft_roks_hessv_xx.F... Compiling dft_roks_nr_solve.F... Compiling dft_roks_search_precond.F... -dft_roks_hessv_2e.F:298:57: - - 282 | & calc_type)) then - | 2 -...... - 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_step_energy.F... Compiling dft_uks_energy.F... +Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_hessv.F... +Compiling dft_uks_nr_solve.F... +Compiling dft_uks_search_precond.F... +Compiling dft_uks_step_energy.F... +dft_cg_answer.F:39:56: + + 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) + | 2 +...... + 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)). dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -14271,19 +14185,6 @@ 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_uks_hessv_2e.F... -Compiling dft_uks_hessv.F... -Compiling dft_uks_nr_solve.F... -Compiling dft_uks_search_precond.F... -Compiling dft_uks_step_energy.F... -dft_cg_solve.F:120:11: - - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 -...... - 120 | & ssmear))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_uks_energy.F:331:49: 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then @@ -14292,6 +14193,14 @@ 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)). +dft_cg_solve.F:120:11: + + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 +...... + 120 | & ssmear))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -14332,6 +14241,14 @@ 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)). +dft_roks_hessv_2e.F:298:57: + + 282 | & calc_type)) then + | 2 +...... + 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)). dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -14363,82 +14280,24 @@ Compiling dft_scf_so.F... Compiling dft_densmso.F... Compiling dft_mxovlso.F... -Compiling dft_gradients_so.F... Compiling grad_force_so.F... +Compiling dft_gradients_so.F... Compiling vectors_so.F... Compiling grad_dens_so.F... Compiling grad1_so.F... Compiling diis_driver_so.F... -Compiling diis_bld12_so.F... Compiling diis_bsolve_so.F... +Compiling diis_bld12_so.F... Compiling diis_core_so.F... -dft_gradients_so.F:486:34: - - 484 | call intdd_init(rtdb,2,nmo) - | 2 - 485 | else - 486 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:526:33: - - 524 | call intd_init(rtdb,2,nmo) - | 2 - 525 | else - 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 diis_hamwgt_so.F... Compiling diis_refvec_so.F... Compiling movecs_anal_so.F... -dft_scf_so.F:310:37: - - 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 310 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -dft_scf_so.F:707:60: - - 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 707 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dft_scf_so.F:1288:48: - - 1253 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) - | 2 -...... - 1288 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf_so.F:1885:32: - - 1883 | call ecce_print1 ('iteration counter', mt_int, iter, 1) - | 2 - 1884 | call ecce_print1 ('iterative total energy difference', - 1885 | & mt_dbl, -etold+etnew, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dft_scf_so.F:2315:53: - - 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2315 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_scf_so.F:2340:53: - - 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) - | 2 -...... - 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling getv_coul.F... +Compiling getv_exch0.F... +Compiling getv_exchX.F... +Compiling getv_exchY.F... +Compiling getv_exchZ.F... +Compiling getv_dftxc.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -14503,29 +14362,35 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_coul.F... -Compiling getv_exch0.F... -Compiling getv_exchX.F... -Compiling getv_exchY.F... -Compiling getv_exchZ.F... -Compiling getv_dftxc.F... -vectors_so.F:164:43: +Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... +Compiling scf_sym_adap_so.F... +Compiling sym_mo_ap_op_so.F... +Compiling ga_orth_mos_so.F... +Compiling sym_op_clsfy_so.F... +Compiling ga_orthog_so.F... +Compiling sym_op_cname_so.F... +dft_gradients_so.F:486:34: - 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) - | 1 -...... - 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -vectors_so.F:264:48: + 484 | call intdd_init(rtdb,2,nmo) + | 2 + 485 | else + 486 | call intdd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients_so.F:526:33: - 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) - | 1 -...... - 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 sym_mo_adapt_so.F... + 524 | call intd_init(rtdb,2,nmo) + | 2 + 525 | else + 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 grad_dens_so2.F... +Compiling dft_scf_utils_so.F... +Compiling dft_frac_mo_so.F... +Compiling xc_exso.F... +Compiling getv_coul_cd.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -14534,14 +14399,6 @@ 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 sym_char_tab_so.F... -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... -Compiling ga_orthog_so.F... -Compiling sym_op_cname_so.F... -Compiling grad_dens_so2.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -14558,10 +14415,6 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_scf_utils_so.F... -Compiling dft_frac_mo_so.F... -Compiling xc_exso.F... -Compiling getv_coul_cd.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -14577,6 +14430,70 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_scf_so.F:310:37: + + 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 310 | $ (rtdb,'cosmo:gcds',mt_dbl,1,gcds)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +dft_scf_so.F:707:60: + + 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 707 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_scf_so.F:1288:48: + + 1253 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) + | 2 +...... + 1288 | call int_1e_ga(ao_bas_han, ao_bas_han, g_so, 'so', oskel) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_scf_so.F:1885:32: + + 1883 | call ecce_print1 ('iteration counter', mt_int, iter, 1) + | 2 + 1884 | call ecce_print1 ('iterative total energy difference', + 1885 | & mt_dbl, -etold+etnew, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_scf_so.F:2315:53: + + 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 2315 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_scf_so.F:2340:53: + + 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) + | 2 +...... + 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors_so.F:164:43: + + 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) + | 1 +...... + 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +vectors_so.F:264:48: + + 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) + | 1 +...... + 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) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_scf_so.o dft_densmso.o dft_mxovlso.o grad_force_so.o dft_gradients_so.o vectors_so.o grad_dens_so.o grad1_so.o diis_driver_so.o diis_bsolve_so.o diis_bld12_so.o diis_core_so.o diis_hamwgt_so.o diis_refvec_so.o movecs_anal_so.o getv_coul.o getv_exch0.o getv_exchX.o getv_exchY.o getv_exchZ.o getv_dftxc.o sym_mo_adapt_so.o sym_char_tab_so.o scf_sym_adap_so.o sym_mo_ap_op_so.o sym_op_clsfy_so.o ga_orth_mos_so.o ga_orthog_so.o sym_op_cname_so.o grad_dens_so2.o dft_scf_utils_so.o dft_frac_mo_so.o xc_exso.o getv_coul_cd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -14587,8 +14504,8 @@ Compiling dft_fitvc.F... Compiling dft_genspm.F... Compiling dft_get2eri.F... -Compiling dft_getvc.F... Compiling dft_getspm.F... +Compiling dft_getvc.F... Compiling dft_n3c.F... dft_fitcd.F:93:33: @@ -14616,8 +14533,8 @@ Compiling xc_sicutil.F... Compiling chk_dens.F... Compiling xc_util.F... -Compiling xc_chkdispauto.F... Compiling xc_vdw_init.F... +Compiling xc_chkdispauto.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] @@ -14645,21 +14562,13 @@ Compiling xc_eval_basis.F... Compiling a_dist.F... Compiling eumac.F... +Compiling qdist.F... Compiling scat_mat.F... -Compiling xc_becke88.F... Compiling setACmat.F... -Compiling qdist.F... -Compiling xc_dirac.F... +Compiling xc_becke88.F... Compiling xc_bnl.F... +Compiling xc_dirac.F... Compiling xc_dirac_screened.F... -xc_eval_basis.F:2530:20: - - 1031 | call ycopy(nq, drad, 1, chi, 1) - | 2 -...... - 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 xc_fitv.F... Compiling xc_hfexch.F... Compiling xc_lebedev.F... @@ -14675,8 +14584,19 @@ Compiling xc_vwn_2.F... Compiling xc_vwn_3.F... Compiling xc_vwn_4.F... +xc_eval_basis.F:2530:20: + + 1031 | call ycopy(nq, drad, 1, chi, 1) + | 2 +...... + 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 xc_vwn_5.F... Compiling xc_eval_fnl.F... +Compiling xc_fd.F... +Compiling xc_pbe96.F... +Compiling xc_hcth.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -14687,9 +14607,6 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_fd.F... -Compiling xc_pbe96.F... -Compiling xc_hcth.F... Compiling xc_xpbe96.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... @@ -14714,8 +14631,8 @@ Compiling xc_replicated.F... Compiling xc_ft97.F... Compiling xc_lb94.F... -Compiling xc_cs00.F... Compiling xc_op.F... +Compiling xc_cs00.F... Compiling xc_kop.F... Compiling xc_bc95.F... Compiling xc_xm05.F... @@ -14804,40 +14721,19 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_gather.F... Compiling dft_header.F... -Compiling dft_scatter.F... Compiling dft_mpole.F... +Compiling dft_scatter.F... Compiling dft_tstamp.F... Compiling dft_pstrace.F... Compiling get_col.F... Compiling movecs_log.F... Compiling nbf_to_mbf.F... -Compiling dft_frozemb_fde.F... Compiling dft_frozemb.F... +Compiling dft_frozemb_fde.F... Compiling int_1e_fde.F... Compiling sca_lab_mat.F... Compiling dft_utilmap.F... Compiling dft_genutils.F... -dft_frozemb_fde.F:238:20: - - 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then - | 2 -...... - 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -dft_frozemb_fde.F:360:41: - - 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, - | 1 -Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) -dft_frozemb_fde.F:492:31: - - 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) - | 2 -...... - 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 dft_cholinv.F... dft_genutils.F:45:72: @@ -14865,6 +14761,27 @@ 134 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dft_frozemb_fde.F:238:20: + + 37 | if (rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) then + | 2 +...... + 238 | & mt_dbl,1,tol2e_sleazy)) tol2e_sleazy = 1.d-4 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +dft_frozemb_fde.F:360:41: + + 360 | call grid_quadv0_fde(rtdb, g_dens, g_electronic_fde, + | 1 +Warning: Rank mismatch in argument 'g_vxc' at (1) (rank-1 and scalar) +dft_frozemb_fde.F:492:31: + + 202 | call dfill(nbf_fde, 0.0d0, dbl_mb(k_svals), 1) + | 2 +...... + 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)). 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 @@ -14874,33 +14791,30 @@ Compiling grid_balance.F... Compiling grid_rtrunc.F... Compiling grid_atom_type_info.F... -Compiling grid_setrad.F... Compiling grid_setquad.F... +Compiling grid_setrad.F... Compiling grid_setang.F... Compiling grid_invariant.F... Compiling grid_list.F... Compiling grid_setspac_params.F... Compiling grid_acc_def.F... -grid_invariant.F:235:19: - - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -...... - 235 | call ycopy(9,qrot,1,qin,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_invariant.F:107:22: - - 107 | call ycopy(9,qrot,1,c,1) - | 1 -...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling grid_memory.F... Compiling grid_update_rtdb.F... Compiling grid_tasks.F... Compiling grid_gen_pts.F... +Compiling grid_setspac.F... +Compiling grid_neighb.F... +Compiling grid_cleanup.F... +Compiling grid_gaussq.F... +Compiling grid_finpts.F... +grid_setrad.F:121:58: + + 46 | & tol_reset)) tol_reset = .true. + | 2 +...... + 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -14917,7 +14831,26 @@ 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_setspac.F... +Compiling grid_init.F... +Compiling grid_loop.F... +Compiling grid_xcfit.F... +Compiling dftg_loop.F... +grid_invariant.F:235:19: + + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +...... + 235 | call ycopy(9,qrot,1,qin,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_invariant.F:107:22: + + 107 | call ycopy(9,qrot,1,c,1) + | 1 +...... + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -14934,22 +14867,6 @@ 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)). -grid_setrad.F:121:58: - - 46 | & tol_reset)) tol_reset = .true. - | 2 -...... - 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling grid_neighb.F... -Compiling grid_cleanup.F... -Compiling grid_gaussq.F... -Compiling grid_finpts.F... -Compiling grid_init.F... -Compiling grid_loop.F... -Compiling grid_xcfit.F... -Compiling dftg_loop.F... grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -14997,6 +14914,9 @@ Compiling grid_quadv0.F... Compiling grid_quadv0a.F... Compiling grid_quadv0b.F... +Compiling grid_quadvc.F... +Compiling grid_file.F... +Compiling grid_eaf.F... grid_sympts.F:146:17: 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) @@ -15005,46 +14925,6 @@ 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)). -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... -grid_quadv0.F:463:72: - - 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -grid_quadv0.F:617:51: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:779:60: - - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -grid_quadv0.F:911:47: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 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_file.F... -Compiling grid_eaf.F... grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -15109,21 +14989,71 @@ 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) +grid_quadv0.F:463:72: + + 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +grid_quadv0.F:617:51: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0.F:779:60: + + 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +grid_quadv0.F:911:47: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 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) 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 grid_sic.o grid_checks.o grid_balance.o grid_rtrunc.o grid_atom_type_info.o grid_setquad.o grid_setrad.o grid_setang.o grid_invariant.o grid_list.o grid_setspac_params.o grid_acc_def.o grid_memory.o grid_update_rtdb.o grid_tasks.o grid_gen_pts.o grid_setspac.o grid_neighb.o grid_cleanup.o grid_gaussq.o grid_finpts.o grid_init.o grid_loop.o grid_xcfit.o dftg_loop.o grid_pscreen.o grid_sphere.o grid_ssw.o grid_sswold.o grid_beckew.o grid_signf.o grid_quadvw.o grid_quadvw1.o grid_bucket.o grid_utils.o grid_sympts.o grid_qpts.o grid_quadv0.o grid_quadv0a.o grid_quadv0b.o grid_quadvc.o grid_file.o grid_eaf.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in dftgrad Compiling dft_grad_top.F... -Compiling grad_dft.F... Compiling dftg_getxc.F... -Compiling dftg_getxden.F... Compiling dft_gradients.F... +Compiling grad_dft.F... Compiling dftg_getcden.F... -Compiling dftg_gridv0a.F... +Compiling dftg_getxden.F... Compiling dftg_gridpart.F... +Compiling dftg_gridv0a.F... Compiling dftg_gridv0.F... Compiling dftg_gridv0b.F... Compiling dftg_griddo.F... +dftg_gridv0a.F:147:56: + + 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) + | 2 +...... + 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +dftg_gridv0a.F:162:72: + + 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -15158,19 +15088,6 @@ 574 | & curatoms, ncuratoms, 1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -dftg_gridv0a.F:147:56: - - 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) - | 2 -...... - 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -dftg_gridv0a.F:162:72: - - 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -15214,16 +15131,6 @@ Compiling dftg_gridsswold.F... Compiling dftg_signf.F... Compiling dftg_quadv0b_adft.F... -j_nucder_gen.F:21:55: - - 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) -j_nucder_gen.F:38:49: - - 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) dftg_grad2.F:35:45: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, @@ -15249,6 +15156,16 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) +j_nucder_gen.F:21:55: + + 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) +j_nucder_gen.F:38:49: + + 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) 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_grad_top.o dftg_getxc.o dft_gradients.o grad_dft.o dftg_getcden.o dftg_getxden.o dftg_gridpart.o dftg_gridv0a.o dftg_gridv0.o dftg_gridv0b.o dftg_griddo.o dftg_cdfit.o dftg_quadv0b.o dftg_grad2.o dint_block_j.o j_nucder_gen.o dftg_beckew.o dftg_wderiv.o dftg_gridssw.o dftg_gridsswold.o dftg_signf.o dftg_quadv0b_adft.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -15256,14 +15173,24 @@ Compiling tddft_energy.F... Compiling tddft_input.F... Compiling tddft_init.F... -Compiling tddft_iguess.F... Compiling tddft_memory.F... +Compiling tddft_iguess.F... Compiling tddft_dump.F... -Compiling tddft_transfm.F... Compiling tddft_davidson.F... +Compiling tddft_transfm.F... Compiling tddft_contract.F... Compiling tddft_epsilon.F... Compiling tddft_subspace.F... +Compiling tddft_diagon.F... +Compiling tddft_residual.F... +Compiling tddft_analysis.F... +Compiling tddft_dftinit.F... +Compiling tddft_finalize.F... +Compiling tddft_schmidt.F... +Compiling tddft_fold.F... +Compiling tddft_bdtensor.F... +Compiling tddft_patch.F... +Compiling tddft_civecs_phase.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -15280,30 +15207,8 @@ 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_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling tddft_oscstr.F... +Compiling tddft_checkpoint.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -15376,21 +15281,46 @@ 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_residual.F... -Compiling tddft_diagon.F... -Compiling tddft_analysis.F... -Compiling tddft_dftinit.F... -Compiling tddft_finalize.F... -Compiling tddft_schmidt.F... -Compiling tddft_fold.F... -Compiling tddft_bdtensor.F... -Compiling tddft_patch.F... -Compiling tddft_civecs_phase.F... -Compiling tddft_oscstr.F... -Compiling tddft_checkpoint.F... +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/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_davidson.F:262:51: + + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 2 +...... + 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_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... +Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... +Compiling tddft_dipole.F... +Compiling tddft_prod_v.F... +Compiling tddft_basis.F... tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -15423,8 +15353,6 @@ 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -15433,17 +15361,14 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_dipole.F... -Compiling tddft_prod_v.F... -Compiling tddft_basis.F... -tddft_davidson.F:262:51: +tddft_basis.F:105:29: - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 ...... - 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)). + 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -15452,14 +15377,6 @@ 161 | 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)). -tddft_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -15509,44 +15426,18 @@ Compiling tddft_grad_mo.F... Compiling tddft_grad_xy.F... Compiling tddft_grad_load_mo.F... -tddft_grad_input.F:45:19: - - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 -...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -tddft_gradient.F:154:55: - - 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -tddft_gradient.F:475:61: - - 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 2 -...... - 475 | if (.not. rtdb_put(rtdb,'dft:converged', mt_log, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -tddft_gradient.F:486:49: - - 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_load_xy.F... Compiling tddft_grad_tp.F... Compiling tddft_grad_compute_t.F... Compiling tddft_grad_r.F... Compiling tddft_grad_compute_r.F... Compiling tddft_grad_trans_mo2ao.F... +Compiling tddft_grad_trans_ao2mo.F... +Compiling tddft_grad_mat_to_vec.F... +Compiling tddft_grad_solve.F... +Compiling tddft_grad_epsilon.F... +Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -15571,26 +15462,43 @@ 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_trans_ao2mo.F... -Compiling tddft_grad_mat_to_vec.F... -Compiling tddft_grad_solve.F... -Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... -Compiling tddft_grad_solve_precond.F... Compiling tddft_grad_compute_p.F... -tddft_grad_compute_r.F:644:60: +tddft_gradient.F:154:55: - 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 + 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 2 ...... - 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). + 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +tddft_gradient.F:475:61: + + 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) + | 2 +...... + 475 | if (.not. rtdb_put(rtdb,'dft:converged', mt_log, 1, .false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +tddft_gradient.F:486:49: + + 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 2 +...... + 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... +tddft_grad_input.F:45:19: + + 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) + | 2 +...... + 45 | & 1,solve_thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling tddft_grad_get_dens.F... -Compiling tddft_grad_compute_g.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -15599,18 +15507,51 @@ 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_grad_compute_w.F:565:60: +tddft_grad_compute_r.F:644:60: - 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) | 2 ...... - 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) + 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling tddft_grad_compute_g.F... 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... +Compiling tddft_grad_compute_energy.F... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... +Compiling tddft_grad_fxc_l.F... +Compiling tddft_grad_fix_exc.F... +Compiling tddft_grad_store_gradient.F... +Compiling tddft_grad_util_print.F... +Compiling tddft_grad_solve_load_x.F... +tddft_grad_compute_w.F:565:60: + + 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 +...... + 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling tddft_grad_solve_save_x.F... +Compiling tddft_grad_dxcdmat.F... +Compiling tddft_grad_dfxc.F... +Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... +tddft_grad_solve_load_x.F:121:28: + + 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) + | 2 +...... + 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_mpole.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -15635,30 +15576,6 @@ 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_print_array.F... -Compiling tddft_grad_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_gxc.F... -Compiling tddft_grad_irreg_acc.F... -Compiling tddft_grad_fxc_l.F... -Compiling tddft_grad_fix_exc.F... -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... -Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... -Compiling tddft_grad_quadv0b.F... -Compiling tddft_grad_dvxc.F... -Compiling tddft_grad_mpole.F... -tddft_grad_solve_load_x.F:121:28: - - 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) - | 2 -...... - 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)). 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 tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -15674,17 +15591,72 @@ Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SO.F... -dft_zora_utils.F:281:32: +Compiling calc_zora_EFGZ4_SO.F... +Compiling zora_getv_NMRCS_SR.F... +Compiling calc_zora_NMRCS_SR.F... +Compiling dft_zora_EPR-NMR_tools.F... +Compiling zora_getv_EPR.F... +Compiling dft_zora_NMR.F... +Compiling dft_zora_Hyperfine.F... +Compiling dft_zora_EPR.F... +Compiling calc_zora_EPR.F... +Compiling zora_getv_HFine.F... +Compiling calc_zora_HFine.F... +Compiling zora_getv_sf.F... +Compiling zora_getv_so.F... +dft_zora_rhos_so.F:746:15: - 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis + 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 calc_EFG.F... +Compiling calc_zora_sf.F... +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling calc_zora_so.F... +dft_zora_NMR.F:1086:37: + + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 ...... - 281 | & mt_log,1,skip_csAOev)) + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: + + 66 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 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)). +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 calc_zora_EFGZ4_SO.F... -Compiling dft_zora_NMR.F... -Compiling zora_getv_NMRCS_SR.F... +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... +Compiling zora_recalc.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -15741,69 +15713,30 @@ 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 calc_zora_NMRCS_SR.F... -Compiling dft_zora_EPR.F... -Compiling dft_zora_EPR-NMR_tools.F... -Compiling zora_getv_EPR.F... -Compiling calc_zora_EPR.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: +dft_zora_utils.F:281:32: - 849 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis | 2 - 850 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_zora_utils_so.F:284:29: - - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 284 | call ga_dgop(20166103, ener_scal, 1, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_zora_Hyperfine.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 + 281 | & mt_log,1,skip_csAOev)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling zora_getv_HFine.F... -Compiling calc_zora_HFine.F... -dft_zora_NMR.F:1086:37: +dft_zora_Hyperfine.F:1515:38: - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 + 1504 | $ 1,hfineatoms)) + | 2 ...... - 1086 | $ giaoatoms,atomnr)) - | 1 + 1515 | $ hfineatoms,atomnr)) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: +dft_zora_Hyperfine.F:48:32: - 66 | & mt_log,1,do_prntNMRCS)) ! FA + 48 | & mt_log,1,do_prntNMRCS)) ! FA | 1 ...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 + 1504 | $ 1,hfineatoms)) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... -Compiling calc_EFG.F... -Compiling calc_zora_sf.F... -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -15820,22 +15753,6 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). 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_zora_utils.o dft_zora_utils_so.o dft_zora_rhos.o dft_zora_rhos_so.o gridNuclearPotential.o gridHartreePotential.o gridQpqPotential.o grid_moments.o zora_getv_EFGZ4_SR.o calc_zora_EFGZ4_SR.o zora_getv_EFGZ4_SO.o calc_zora_EFGZ4_SO.o dft_zora_NMR.o zora_getv_NMRCS_SR.o calc_zora_NMRCS_SR.o dft_zora_EPR.o dft_zora_EPR-NMR_tools.o zora_getv_EPR.o calc_zora_EPR.o dft_zora_Hyperfine.o zora_getv_HFine.o calc_zora_HFine.o zora_getv_sf.o zora_getv_so.o calc_EFG.o calc_zora_sf.o calc_zora_so.o calc_zora_facs.o get_ints_zora.o zora_recalc.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -15866,8 +15783,8 @@ 60 | & cam_omega)) cam_omega=0.d0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling convert_z2d.F... Compiling convert_d2z.F... +Compiling convert_z2d.F... Compiling pack_buffer2ga.F... Compiling pack_ga2buffer.F... Compiling matutils.F... @@ -15877,6 +15794,9 @@ Compiling zmat_checksum.F... Compiling zmat_spectral_range.F... Compiling zmat_max_abs_elem.F... +Compiling elem_compare.F... +Compiling calc_array_partitioning.F... +Compiling zmat_compare.F... pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -15885,19 +15805,6 @@ 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling zmat_compare.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_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 elem_compare.F... -Compiling calc_array_partitioning.F... zmat_spectral_range.F:55:72: 55 | $ call errquit (pname//"n1 must equal n2") @@ -15911,6 +15818,16 @@ 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)). +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) +zmat_checksum.F:44:72: + + 44 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -15921,6 +15838,16 @@ 154 | $ 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") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_inv.F:62:72: + + 62 | $ call errquit (pname//"size of ainv must match size of a") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -15941,16 +15868,6 @@ 701 | $ call errquit (pname//"size of evecs must match size of mat") | 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") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_inv.F:62:72: - - 62 | $ call errquit (pname//"size of ainv must match size of a") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) matutils.F:458:72: 458 | $ call errquit (pname//"n1 must equal n2") @@ -16011,21 +15928,19 @@ Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_moocc.F... Compiling rt_tddft_atpoint.F... -Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_snapshot.F... +Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_estimate_rem.F... Compiling rt_tddft_vec_quad.F... Compiling rt_tddft_excite.F... Compiling rt_tddft_checkpoint.F... -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). Compiling rt_tddft_zora_scale.F... +Compiling rt_tddft_project.F... +Compiling rt_tddft_zdens_tot_movecs.F... +Compiling rt_tddft_restart.F... +Compiling rt_tddft_mocap.F... +Compiling rt_tddft_spatialcap.F... +Compiling rt_tddft_calc_dip_contribs.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -16076,42 +15991,40 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling rt_tddft_project.F... -Compiling rt_tddft_zdens_tot_movecs.F... -Compiling rt_tddft_restart.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: +Compiling rt_tddft_spatial_potential.F... +Compiling rt_tddft_complex_evals.F... +rt_tddft_calc_dip_contribs.F:207:25: - 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: + 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) + | 2 +...... + 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)). +rt_tddft_restart.F:240:29: - 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: + 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: - 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: + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + | 2 +...... + 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +rt_tddft_complex_evals.F:246:29: - 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_mocap.F... -Compiling rt_tddft_calc_dip_contribs.F... -Compiling rt_tddft_spatialcap.F... + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 +...... + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -16140,50 +16053,12 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). -rt_tddft_calc_dip_contribs.F:207:25: - - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 -...... - 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_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... -rt_tddft_project.F:221:72: - - 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:223:72: - - 223 | $ g_zaproj, g_zb, g_zaback, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:368:72: - - 368 | $ g_za, g_movecs_gs, g_zaproj) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:370:72: - - 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: +rt_tddft_calc.F:363:31: - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) | 2 ...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_snapshot.F:205:72: @@ -16216,14 +16091,56 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_complex_evals.F:246:29: +rt_tddft_movecs_import.F:330:72: - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 -...... - 246 | call ga_brdcst(100002, imax, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). + 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_project.F:221:72: + + 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:223:72: + + 223 | $ g_zaproj, g_zb, g_zaback, lherm) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:368:72: + + 368 | $ g_za, g_movecs_gs, g_zaproj) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:370:72: + + 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_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -16279,16 +16196,6 @@ 483 | $ eval, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_output.F:483:72: - - 483 | $ eval, trim(outstr)) - | 1 -Warning: Type mismatch in argument 'vec' at (1); passed TYPE(rt_vector_t) to TYPE(rt_vector_t) -rt_tddft_output.F:650:72: - - 650 | $ charge_tot, trim(outstr)) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_spatial_potential.F:111:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// @@ -16297,6 +16204,11 @@ 111 | $ mt_int, 3, nq)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +rt_tddft_output.F:483:72: + + 483 | $ eval, trim(outstr)) + | 1 +Warning: Type mismatch in argument 'vec' at (1); passed TYPE(rt_vector_t) to TYPE(rt_vector_t) rt_tddft_spatial_potential.F:115:22: 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// @@ -16313,43 +16225,24 @@ 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_output.F:650:72: + + 650 | $ charge_tot, trim(outstr)) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) 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_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in input Compiling rt_tddft_input_put_defaults.F... -Compiling rt_tddft_input_print.F... Compiling rt_tddft_input_field.F... +Compiling rt_tddft_input_print.F... Compiling rt_tddft_input_excite.F... Compiling rt_tddft_input_tolerances.F... Compiling rt_tddft_input_visualization.F... Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... Compiling rt_tddft_input.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)). -rt_tddft_input_put_defaults.F:110:20: - - 63 | $ mt_log,1,.true.)) - | 2 -...... - 110 | $ mt_dbl,1,tol_zero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -rt_tddft_input.F:136:22: - - 65 | $ mt_int,1,nfields)) - | 2 -...... - 136 | $ 1,use_dmat)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -16374,6 +16267,38 @@ 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_put_defaults.F:110:20: + + 63 | $ mt_log,1,.true.)) + | 2 +...... + 110 | $ mt_dbl,1,tol_zero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +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)). +rt_tddft_input_visualization.F:131:59: + + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 2 +...... + 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.F:136:22: + + 65 | $ mt_int,1,nfields)) + | 2 +...... + 136 | $ 1,use_dmat)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). rt_tddft_input.F:373:72: 373 | call errquit (pname//"invalid propagator: "//method) @@ -16389,19 +16314,6 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -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)) - | 2 -...... - 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_field.F:218:72: 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) @@ -16412,6 +16324,11 @@ 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) +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) 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_input_put_defaults.o rt_tddft_input_field.o rt_tddft_input_print.o rt_tddft_input_excite.o rt_tddft_input_tolerances.o rt_tddft_input_visualization.o rt_tddft_input_mocap.o rt_tddft_input_spatialcap.o rt_tddft_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -16435,11 +16352,6 @@ 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -rt_tddft_init_check_params.F:41:72: - - 41 | call rt_tddft_init_check_fields (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_init_common.F:79:22: 66 | $ mt_dbl, 1, local_d_conv)) then @@ -16448,6 +16360,11 @@ 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)). +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) 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 @@ -16488,14 +16405,14 @@ Compiling prop_magnus_ord2_interpol.F... Compiling prop_magnus_ord2_step.F... Compiling prop_rk4.F... -exp_pseries.F:81:72: +exp_diag.F:66:72: - 81 | $ call errquit (pname//"n1 must equal n2") + 66 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -exp_diag.F:66:72: +exp_pseries.F:81:72: - 66 | $ call errquit (pname//"n1 must equal n2") + 81 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_8' at (1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock @@ -16510,8 +16427,8 @@ Compiling zfock_cs_coul.F... Compiling zfock_cs_dftxc.F... Compiling zfock_cs_exch.F... -Compiling rt_tddft_cs_init.F... Compiling zfock_cs_exchim.F... +Compiling rt_tddft_cs_init.F... Compiling rt_tddft_cs_confirm.F... Compiling rt_tddft_cs_checkpoint.F... Compiling rt_tddft_cs_restart.F... @@ -16604,18 +16521,18 @@ Compiling calc_x2c_1e_scalar_ga.F... Compiling calc_x2c_efg_scalar.F... Compiling calc_x2c_moment_scalar.F... -Compiling calc_x2c_wmoment_scalar.F... -Compiling write_x2c_pc_dip.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... Compiling read_x2c_pc_dip.F... -calc_x2c_hfc_scalar.F:227:72: - - 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_13' at (1) Compiling x2c_utils.F... Compiling x2c_scf.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) calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -16656,11 +16573,11 @@ 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) -calc_x2c_1e_scalar_ga.F:688:13: +calc_x2c_hfc_scalar.F:227:72: - 688 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) + 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_13' at (1) 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 calc_x2c_w_scalar.o x2c_getw_scalar.o x2c_getw_efg_scalar.o x2c_getw_moment_scalar.o calc_x2c_1e_scalar_ga.o calc_x2c_efg_scalar.o calc_x2c_moment_scalar.o calc_x2c_wefg_scalar.o calc_x2c_wmoment_scalar.o calc_x2c_hfc_scalar.o write_x2c_pc_dip.o read_x2c_pc_dip.o x2c_utils.o x2c_scf.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -16672,39 +16589,24 @@ Compiling mk_1d_shdist.F... Compiling ga_by_shells.F... Compiling xf3ci_step12.F... -Compiling xform_3cints.F... Compiling xf3ci_step3.F... +Compiling xform_3cints.F... Compiling occ_ranges.F... Compiling rimp2_xf.F... Compiling close_3ci.F... Compiling open_3ci.F... Compiling put_3cints.F... Compiling get_3cints.F... -rimp2_v_e2.F:164:56: - - 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 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 rimp2.F... Compiling dgecop.F... Compiling lnblnk.f... -Compiling max_v_diag.F... Compiling rimp2_parm.F... +Compiling max_v_diag.F... Compiling rimp2_timers.F... Compiling pr_corr_map.F... Compiling prog_report.F... -rimp2.F:130:54: - - 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 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 xf3ci_mem12.F... +Compiling iamax.f... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -16713,8 +16615,23 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling iamax.f... Compiling rimp2_e_mem.F... +rimp2_v_e2.F:164:56: + + 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 2 +...... + 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)). +rimp2.F:130:54: + + 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 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)). rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -16726,8 +16643,8 @@ Compiling rimp2_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... -Compiling eval_3ci.F... Compiling xf3ci_s12b.F... +Compiling eval_3ci.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/librimp2.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/librimp2.a 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 ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/librimp2.a @@ -16735,10 +16652,10 @@ Making libraries in stepper Compiling stpr_cheker.F... Compiling stpr_chkhess.F... -Compiling stpr_cneed.f... Compiling stpr_clnstp.F... -Compiling stpr_driver.F... +Compiling stpr_cneed.f... Compiling stpr_cross.f... +Compiling stpr_driver.F... Compiling stpr_fndmde.F... Compiling stpr_formup.F... Compiling stpr_gmass.f... @@ -16755,9 +16672,9 @@ Compiling stpr_place.F... Compiling stpr_pmat.f... Compiling stpr_prntpd.f... -Compiling stpr_readsq.F... Compiling stpr_projec.f... Compiling stpr_putbck.f... +Compiling stpr_readsq.F... Compiling stpr_save.F... Compiling stpr_setmass.f... Compiling stpr_stepcor.F... @@ -16767,6 +16684,13 @@ Compiling stpr_uprcase.f... Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... +Compiling stpr_walk.F... +Compiling stpr_gh_at.F... +Compiling stpr_datestp.f... +Compiling distang.F... +Compiling stpr_gen_aux.F... +Compiling stpr_filenames.F... +Compiling stepper_inp.F... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -16783,13 +16707,14 @@ 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_walk.F... -Compiling stpr_datestp.f... -Compiling distang.F... -Compiling stpr_gh_at.F... -Compiling stpr_gen_aux.F... -Compiling stpr_filenames.F... -Compiling stepper_inp.F... +stpr_walk.F:176:14: + + 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) + | 2 +...... + 176 | $ okeepgeom)) okeepgeom = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). stpr_gh_at.F:244:72: 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) @@ -16803,57 +16728,20 @@ 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)). -stpr_walk.F:176:14: - - 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) - | 2 -...... - 176 | $ okeepgeom)) okeepgeom = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). Compiling stpr_partit.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libstepper.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libstepper.a 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 ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libstepper.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libstepper.a Making libraries in driver -Compiling oniom.F... Compiling opt_drv.F... +Compiling oniom.F... Compiling lbfgs.F... -Compiling lbfgs-b_driver.F... Compiling lbfgs-b.F... -Compiling socket_driver.F... -Compiling lbfgs_utils.F... +Compiling lbfgs-b_driver.F... Compiling lbfgs_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) -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_utils.F... +Compiling socket_driver.F... lbfgs_driver.F:86:57: 71 | if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter)) @@ -16862,22 +16750,6 @@ 86 | if (.not. rtdb_get(irtdb,'task:energy', mt_dbl, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -socket_driver.F:150:42: - - 121 | call util_talker_read(sock,msg,12) - | 2 -...... - 150 | call util_talker_read(sock,unita,n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -socket_driver.F:190:43: - - 143 | call util_talker_write(sock,statebuffer,12) - | 2 -...... - 190 | call util_talker_write(sock,energy,8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). lbfgs-b.F:4127:50: 4125 | do 30 j = 2, n @@ -16955,6 +16827,60 @@ 4167 | b(j) = b(j)/t(j,j) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +socket_driver.F:150:42: + + 121 | call util_talker_read(sock,msg,12) + | 2 +...... + 150 | call util_talker_read(sock,unita,n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +socket_driver.F:190:43: + + 143 | call util_talker_write(sock,statebuffer,12) + | 2 +...... + 190 | call util_talker_write(sock,energy,8) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +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) +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 driver_input.F... +driver_input.F:60:60: + + 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) + | 2 +...... + 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -16994,23 +16920,14 @@ 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 driver_input.F... -driver_input.F:60:60: - - 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) - | 2 -...... - 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdriver.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdriver.a 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 ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdriver.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdriver.a Making libraries in optim Making all in deloc -Compiling deloc_driver.F... Compiling deloc.F... +Compiling deloc_driver.F... Compiling deloc_utils.F... deloc_driver.F:140:57: @@ -17027,6 +16944,14 @@ Making all in mepgs Compiling mepgs_drv.F... Compiling mepgs_input.F... +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). mepgs_drv.F:2728:11: 1092 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) @@ -17074,19 +16999,20 @@ 3287 | 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)). -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a mepgs_drv.o mepgs_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a Making all in tropt Compiling tropt_drv.F... +Compiling tropt_input.F... +tropt_input.F:48:59: + + 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) + | 2 +...... + 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -17110,15 +17036,6 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling tropt_input.F... -tropt_input.F:48:59: - - 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a tropt_drv.o tropt_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a @@ -17151,6 +17068,22 @@ 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +bead_list.F:1449:59: + + 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) + | 2 +...... + 1449 | if (.not.rtdb_get(bead_rtdb,'includestress',mt_log,1,ostress)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +bead_list.F:472:54: + + 467 | if(.not.rtdb_put(bead_rtdb,"scf:converged",mt_log,1,.false.)) + | 2 +...... + 472 | if(.not.rtdb_put(bead_rtdb,"neb:ibead",mt_int,1,i)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). neb_utils.F:863:54: 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) @@ -17189,36 +17122,12 @@ 39 | real*8 Gmax,Grms,Xmax,Xrms,dE,path_energy0,emid,emax,emin,trust | ^ note: 'emax' declared here -bead_list.F:1449:59: - - 301 | value = rtdb_get(bead_rtdb,rtdb_name,mt_int,1,size) - | 2 -...... - 1449 | if (.not.rtdb_get(bead_rtdb,'includestress',mt_log,1,ostress)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -bead_list.F:472:54: - - 467 | if(.not.rtdb_put(bead_rtdb,"scf:converged",mt_log,1,.false.)) - | 2 -...... - 472 | if(.not.rtdb_put(bead_rtdb,"neb:ibead",mt_int,1,i)) - | 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/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a neb_input.o neb_drv.o neb_utils.o bead_list.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a Making all in string Compiling string.F... Compiling string_input.F... -string_input.F:70:14: - - 46 | if (.not. rtdb_put(rtdb,'string:tol',mt_dbl,1,tol)) - | 2 -...... - 70 | $ nbeads)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). string.F:479:58: 475 | if (.not. rtdb_get(rtdb, 'string:linopt', mt_log,1,linopt)) @@ -17243,6 +17152,14 @@ 1821 | if(.not.rtdb_put(rtdb,"scf:converged",mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +string_input.F:70:14: + + 46 | if (.not. rtdb_put(rtdb,'string:tol',mt_dbl,1,tol)) + | 2 +...... + 70 | $ nbeads)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a string.o string_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a @@ -17253,36 +17170,28 @@ Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... -cphf_solve3.F:227:11: +cphf_poliz.F:133:52: - 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) | 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)). -cphf_solve2.F:166:11: + 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cphf_solve.F:156:11: - 159 | $ lshift)) lshift=0.0 + 152 | $ lshift)) lshift=0.0d0 | 2 ...... - 166 | $ maxiter)) maxiter = 50 + 156 | $ max_precond_iter)) max_precond_iter = 100 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -cphf_solve2.F:238:61: +cphf_solve.F:198:61: - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 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)). cphf_solve4.F:153:11: @@ -17301,28 +17210,36 @@ 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_poliz.F:133:52: - - 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) - | 2 -...... - 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cphf_solve.F:156:11: +cphf_solve2.F:166:11: - 152 | $ lshift)) lshift=0.0d0 + 159 | $ lshift)) lshift=0.0 | 2 ...... - 156 | $ max_precond_iter)) max_precond_iter = 100 + 166 | $ maxiter)) maxiter = 50 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -cphf_solve.F:198:61: +cphf_solve2.F:238:61: - 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 238 | 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 @@ -17331,89 +17248,31 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcphf.a Making libraries in ccsd Compiling ccden_driver.F... -Compiling ccden_1pdm.F... Compiling ccden_interm2.F... +Compiling ccden_1pdm.F... Compiling ccsd_driver.F... Compiling ccsd_sortmo.F... Compiling geaxpy.F... Compiling ccden_2pdma.F... Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... -Compiling ccden_interm4.F... -Compiling aoccsd2.F... -ccsd_driver.F:357:57: - - 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) - | 2 -...... - 357 | If ( .NOT. RTDB_Get(RTDB, 'scf:energy', MT_Dbl, 1, RefEner) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -ccsd_driver.F:384:20: - - 132 | $ occ_frozen)) - | 2 -...... - 384 | $ MT_Dbl, 1, EMP2) ) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... -Compiling ccsd_t2pm.F... +Compiling aoccsd2.F... Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... +Compiling ccden_interm4.F... Compiling ccsd_idx2.F... -aoccsd2.F:319:11: - - 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) - | 2 -...... - 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling ccsd_idx34.F... -ccsd_t2pm.F:436:38: - - 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ccsd_t2pm.F:448:38: - - 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 448 | if (eaf_read(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)). -ccsd_t2pm.F:596:48: - - 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 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_tengy.F... Compiling ccsd_trpdrv.F... -Compiling ccsd_trpdrv_nb.F... +Compiling ccsd_t2pm.F... +Compiling ccsd_idx34.F... Compiling ccsd_trpdrv_omp.F... -Compiling ccsd_trpdrv_omp_mixprec.F... Compiling moints_trp.F... +Compiling ccsd_trpdrv_omp_mixprec.F... Compiling ccsd.F... Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -ccsd_get_param.F:21:22: - - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -17549,12 +17408,42 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_get_param.F... +ccsd_get_param.F:21:22: + + 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. + | 2 + 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', + 21 | $ MT_INT, 1, maxit)) maxit = 20 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling ccsd_iterdrv2.F... Compiling ccsd_mktask.F... -Compiling ccsd_mkt2.F... -Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -Compiling ccsd_rdtrpo.F... +Compiling ccsd_trpdrv_nb.F... +ccsd_driver.F:357:57: + + 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) + | 2 +...... + 357 | If ( .NOT. RTDB_Get(RTDB, 'scf:energy', MT_Dbl, 1, RefEner) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +ccsd_driver.F:384:20: + + 132 | $ occ_frozen)) + | 2 +...... + 384 | $ MT_Dbl, 1, EMP2) ) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +aoccsd2.F:319:11: + + 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) + | 2 +...... + 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -17571,7 +17460,40 @@ 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... +ccsd_t2pm.F:436:38: + + 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 +...... + 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ccsd_t2pm.F:448:38: + + 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 +...... + 448 | if (eaf_read(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)). +ccsd_t2pm.F:596:48: + + 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 +...... + 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_pdiis.F... +Compiling ccsd_trpmo.F... +Compiling ccsd_rdtrpo.F... Compiling qstat.F... +Compiling cputime.F... +Compiling rddcom.F... +Compiling ccsd_input.F... +Compiling ccsd_graddrv.F... +Compiling ccsd_zvecs.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -17580,9 +17502,7 @@ 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling cputime.F... -Compiling rddcom.F... -Compiling ccsd_input.F... +Compiling ccsd_pzamp.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -17647,9 +17567,6 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ccsd_graddrv.F... -Compiling ccsd_zvecs.F... -Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... Compiling ccsd_zsig2.F... Compiling ccsd_z2pm.F... @@ -17668,28 +17585,32 @@ Compiling vib_bend.F... Compiling vib_bstr.F... Compiling vib_cebdab.F... -Compiling vib_clean.F... Compiling vib_chkhess.F... -Compiling vib_cross.F... +Compiling vib_clean.F... Compiling vib_dsquar.F... +Compiling vib_cross.F... Compiling vib_dtrngl.F... Compiling vib_eckart.F... +Compiling vib_nmass.F... Compiling vib_gtors.F... Compiling vib_hmass.F... Compiling vib_libe.F... -Compiling vib_nmass.F... Compiling vib_prdata.F... Compiling vib_prntpd.F... -Compiling vib_setup.F... Compiling vib_rdinp.F... -Compiling vib_transp.F... +Compiling vib_setup.F... Compiling vib_tors.F... +Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... Compiling vib_wrtfreq.F... -Compiling vib_zmatin.F... Compiling vib_intense.F... +Compiling vib_zmatin.F... Compiling vib_istep.F... +Compiling vib_thermo.F... +Compiling vib_zone_input.F... +Compiling vib_phonon.F... +Compiling vib_input.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -17698,26 +17619,6 @@ 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_thermo.F... -Compiling vib_phonon.F... -Compiling vib_zone_input.F... -Compiling vib_input.F... -vib_istep.F:252:33: - - 248 | & mt_dbl,1,step_size)) then - | 2 -...... - 252 | & mt_log,1,overwrite_files)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -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_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -17734,6 +17635,22 @@ 138 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +vib_istep.F:252:33: + + 248 | & mt_dbl,1,step_size)) then + | 2 +...... + 252 | & mt_log,1,overwrite_files)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +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) @@ -17767,38 +17684,26 @@ Compiling mcscf_ci.F... Compiling mcscf_etr.F... Compiling mcscf_fcore.F... -Compiling mcscf_hdiag.F... Compiling mcscf_fock.F... +Compiling mcscf_hdiag.F... Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... -mcscf.F:843:52: - - 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) - | 1 -...... - 891 | if (.not.rtdb_get(rtdb,'mcscf:prof',MT_LOG,1,omcscfprof)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -mcscf.F:863:60: - - 863 | if (.not. rtdb_put(rtdb, 'mcscf:nclosed', mt_int, 1, nclosed)) - | 1 -...... - 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling mcscf_orb.F... -mcscf_ci.F:158:59: +Compiling mcscf_prcnd.F... +Compiling mcscf_debug.F... +Compiling mcscf_input.F... +Making all in detci +mcscf_input.F:75:59: - 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) - | 2 + 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) + | 2 ...... - 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then + 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -17815,26 +17720,30 @@ 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) -mcscf_fock.F:576:40: - - 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) - | 2 - 575 | do p = 1, nclosed - 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_prcnd.F... -Compiling mcscf_debug.F... -Compiling mcscf_input.F... -Making all in detci -mcscf_input.F:75:59: +mcscf_ci.F:158:59: - 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) - | 2 + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 ...... - 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) + 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +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)) + | 1 +...... + 891 | if (.not.rtdb_get(rtdb,'mcscf:prof',MT_LOG,1,omcscfprof)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +mcscf.F:863:60: + + 863 | if (.not. rtdb_put(rtdb, 'mcscf:nclosed', mt_int, 1, nclosed)) + | 1 +...... + 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_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -17915,6 +17824,14 @@ 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) +mcscf_fock.F:576:40: + + 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) + | 2 + 575 | do p = 1, nclosed + 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 detci_aux.F... Compiling detci_intf.F... detci_intf.F:919:22: @@ -17926,8 +17843,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling detci_dens.F... -Compiling detci_sigma.F... Compiling detci_diag.F... +Compiling detci_sigma.F... Compiling detci_spin.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmcscf.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmcscf.a detci_aux.o detci_intf.o detci_dens.o detci_diag.o detci_sigma.o detci_spin.o @@ -17956,8 +17873,8 @@ Compiling pre_check.F... Compiling pre_collaps.F... Compiling pre_crop.F... -Compiling pre_dih.F... Compiling pre_dihimp.F... +Compiling pre_dih.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -17984,11 +17901,16 @@ Compiling pre_input.F... Compiling pre_links.F... Compiling pre_master.F... +Compiling pre_merge.F... +Compiling pre_misfit.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) +Compiling pre_mknoe.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -18039,11 +17961,6 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_merge.F... -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... -Compiling pre_mknoe.F... Compiling pre_mkrst.F... Compiling pre_mkseq.F... Compiling pre_mksgm.F... @@ -18076,6 +17993,7 @@ Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... Compiling pre_rtdbsq.F... +Compiling pre_select.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -18116,7 +18034,6 @@ 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_select.F... Compiling pre_seqsiz.F... pre_select.F:45:40: @@ -18162,15 +18079,20 @@ Compiling esp_esp.F... Compiling esp_fastesp.F... Compiling esp_getden.F... -Compiling esp_fit.F... Compiling esp_getg.F... -Compiling esp_grdcnt.F... +Compiling esp_fit.F... Compiling esp_getx.F... Compiling esp_grid.F... +Compiling esp_grdcnt.F... Compiling esp_input.F... Compiling esp_malloc.F... Compiling esp_matinv.F... Compiling esp_out.F... +Compiling esp_plt.F... +Compiling esp_rms.F... +Compiling esp_rtdbin.F... +Compiling esp_wrtinp.F... +Compiling esp_jacobi.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -18195,19 +18117,6 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_grid.F:70:31: - - 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 -...... - 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling esp_plt.F... -Compiling esp_rms.F... -Compiling esp_rtdbin.F... -Compiling esp_wrtinp.F... -Compiling esp_jacobi.F... esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 @@ -18232,14 +18141,22 @@ 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) +esp_grid.F:70:31: + + 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 +...... + 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). 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 ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a Making libraries in hessian Compiling hess_blas.F... -Compiling hess_input.F... Making all in analytic +Compiling hess_input.F... hess_input.F:40:63: 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) @@ -18265,32 +18182,26 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Making all in dft -Compiling xc_d2expl.F... Compiling hess_anal.F... Compiling hess_init.F... +Compiling xc_d2expl.F... Compiling hess_energyinit.F... Compiling hess_check.F... -Compiling oned_calc.F... -Compiling nucdd_calc.F... Compiling nucdd_cont.F... +Compiling nucdd_calc.F... +Compiling oned_calc.F... Compiling onedd_cont.F... Compiling get_wdens.F... -hess_init.F:203:57: - - 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) - | 2 -...... - 203 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hess_init.F:244:55: - - 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) - | 2 -...... - 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling onedd_calc.F... +Compiling hess_dipder.F... +Compiling twodd_cont.F... +Compiling twodd_coul_ex.F... +Compiling shell_fock_build.F... +Compiling shell_fock_build_cam.F... +Compiling hess_cphf.F... +Compiling hess_pxfy.F... +Compiling hess_sxsy.F... +Compiling sx_dra.F... hess_check.F:53:57: 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) @@ -18323,11 +18234,30 @@ 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 onedd_calc.F... -Compiling hess_dipder.F... -Compiling twodd_cont.F... -Compiling twodd_coul_ex.F... -Compiling shell_fock_build.F... +sx_dra.F:105:51: + + 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) + | 2 +...... + 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hess_init.F:203:57: + + 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) + | 2 +...... + 203 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +hess_init.F:244:55: + + 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) + | 2 +...... + 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -18344,11 +18274,11 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling shell_fock_build_cam.F... -Compiling hess_cphf.F... -Compiling hess_pxfy.F... -Compiling hess_sxsy.F... -Compiling sx_dra.F... +Compiling hess_wrt.F... +Compiling hess_restart.F... +Compiling hess_hssout.F... +Compiling hess_print.F... +Compiling hess_tidy.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -18357,21 +18287,11 @@ 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -sx_dra.F:105:51: - - 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) - | 2 -...... - 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_wrt.F... -Compiling hess_restart.F... -Compiling hess_hssout.F... -Compiling hess_print.F... -Compiling hess_tidy.F... Compiling uhf_fock_setup.F... Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... +Compiling shell_fock_build_ext.F... +Compiling hess_utils.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -18380,9 +18300,6 @@ 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 print_dens_bit.F... -Compiling shell_fock_build_ext.F... -Compiling hess_utils.F... Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... @@ -18412,8 +18329,8 @@ Compiling iprtri.F... Compiling prtri.F... Compiling selci_icopy.f... -Compiling tred1.f... Compiling selci_yacobi.f... +Compiling tred1.f... Compiling tqlrat.f... Compiling loadw.F... Compiling rdhint.F... @@ -18423,24 +18340,34 @@ Compiling upkcon.F... Compiling prtcon.f... Compiling wrtcon.f... +Compiling bserch.F... Compiling iodiff.F... Compiling readh.F... -Compiling bserch.F... Compiling selci_renorm.f... Compiling selci_sread.f... Compiling selci_swrite.f... Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... -Compiling vadd.f... Compiling idmin.f... +Compiling vadd.f... Compiling isum.f... Compiling rd1.F... -Compiling axb.f... Compiling fcidim.F... +Compiling axb.f... Compiling axbt.f... Compiling gettim.f... +Compiling minit.F... Compiling cputm.c... +Compiling mxmb.f... +Compiling selci_check.f... +Compiling davids.F... +Compiling sigma.F... +Compiling conf.F... +Compiling initci.F... +Compiling ci.F... +Compiling rdhead.F... +Compiling load.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -18499,34 +18426,6 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(4) to LOGICAL(1) -Compiling minit.F... -Compiling mxmb.f... -Compiling selci_check.f... -Compiling davids.F... -Compiling sigma.F... -Compiling conf.F... -Compiling ci.F... -Compiling initci.F... -Compiling rdhead.F... -davids.F:185:26: - - 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) - | 2 -...... - 185 | call ga_brdcst(102, ndone, mitob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(4) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(4) -Compiling load.F... Compiling loada.F... Compiling mkinta.F... Compiling pconls.F... @@ -18577,14 +18476,32 @@ Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... -Compiling makef.F... Compiling makehd.F... +Compiling makef.F... Compiling loadg.F... Compiling getij.F... Compiling makehs.F... Compiling eirerj.F... -Compiling loadab.F... +davids.F:185:26: + + 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) + | 2 +...... + 185 | call ga_brdcst(102, ndone, mitob(1), 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(4) +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(4) Compiling couple.c... +Compiling loadab.F... Compiling gtijkl.F... Compiling eijkj.F... Compiling makhdb.F... @@ -18595,28 +18512,13 @@ Compiling inicij.F... Compiling ointer.F... Compiling oeq.f... -Compiling selci_select.F... Compiling selci.F... +Compiling selci_select.F... Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... Compiling slect.F... -selci_select.F:45:24: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 - 44 | call ga_brdcst(9,iwpt,mitob(1),0) - 45 | call ga_brdcst(10,repnuc,lencib,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -selci_select.F:122:25: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 -...... - 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tester.F... ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -18649,7 +18551,6 @@ 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tester.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -18682,7 +18583,6 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mkdele.F... Compiling mkvc.F... Compiling e0mp2.F... Compiling mpdele.F... @@ -18690,6 +18590,23 @@ Compiling restk.F... Compiling restin.F... Compiling orbanal.F... +selci_select.F:45:24: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 + 44 | call ga_brdcst(9,iwpt,mitob(1),0) + 45 | call ga_brdcst(10,repnuc,lencib,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +selci_select.F:122:25: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 +...... + 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling selci_hpp.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -18714,6 +18631,8 @@ 100 | call rcv(23, eptn, mdtob(nroot), len, islave, node, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling mxma.f... +Compiling mkdele.F... stool.F:106:25: 90 | call rcv(21, new, mitob(1), len, islave, node, isync) @@ -18722,8 +18641,6 @@ 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 selci_hpp.F... -Compiling mxma.f... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libselci.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libselci.a iprtri.o prtri.o selci_icopy.o selci_yacobi.o tred1.o tqlrat.o loadw.o rdhint.o rdhcon.o rdhwmt.o rdconf.o upkcon.o prtcon.o wrtcon.o iodiff.o bserch.o readh.o selci_renorm.o selci_sread.o selci_swrite.o pkcon.o wthcon.o wtconf.o vadd.o idmin.o isum.o rd1.o fcidim.o axb.o axbt.o gettim.o cputm.o minit.o mxmb.o selci_check.o davids.o sigma.o conf.o ci.o initci.o rdhead.o load.o loada.o mkinta.o pconls.o makeh.o mkindb.o eij.o eijeji.o makehd.o makef.o loadg.o getij.o makehs.o eirerj.o loadab.o couple.o gtijkl.o eijkj.o makhdb.o eijil.o mknsneed.o eijkl.o putinb.o inicij.o ointer.o oeq.o selci_select.o selci.o ptidy.o anal.o mkindx.o slect.o tester.o mkdele.o mkvc.o e0mp2.o mpdele.o stool.o restk.o restin.o orbanal.o selci_hpp.o mxma.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libselci.a @@ -18740,14 +18657,9 @@ Compiling dplot_defgrid.F... Compiling dplot_dump.F... Compiling dplot_dos.F... -dplot.F:107:52: - - 87 | & lgaussian)) then - | 2 -...... - 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 ao_rdm_read.F... +Compiling get_transden.F... +Compiling get_diffden.F... dplot_input.F:299:58: 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -18756,17 +18668,14 @@ 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling ao_rdm_read.F... -Compiling get_transden.F... -Compiling get_diffden.F... -dplot_dos.F:86:11: +dplot.F:107:52: - 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)). + 87 | & lgaussian)) then + | 2 +...... + 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)). get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -18814,6 +18723,14 @@ 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)). get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -18930,8 +18847,8 @@ Compiling mp2_pijab_uhf.F... Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... -Compiling mp2_memory.F... Compiling mp2_lai_fock_uhf.F... +Compiling mp2_memory.F... Compiling mp2_make_tuhf.F... mp2_wijab_uhf.F:102:55: @@ -18949,14 +18866,6 @@ 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -mp2_back_transform.F:377:55: - - 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 -...... - 377 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). mp2_lai_uhf.F:84:55: 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -18973,13 +18882,21 @@ 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)). +mp2_back_transform.F:377:55: + + 374 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 2 +...... + 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)). 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 ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmp2.a Making libraries in qhop -Compiling qhop_asite.F... Compiling qhop_setup.F... +Compiling qhop_asite.F... Compiling qhop_dsite.F... Compiling qhop_prob.F... Compiling qhop_init.F... @@ -19029,40 +18946,32 @@ Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... -hnd_efgmap.F:115:15: +Compiling prop_input.F... +Compiling prop.F... +Compiling prp.F... +Compiling hnd_mulken.F... +Compiling wnbofile.F... +Compiling wefgfile.F... +Compiling whypfile.F... +Compiling wgshiftfile.F... +Compiling wshldfile.F... +Compiling hnd_prp_get_dens.F... +hnd_spind.F:214:59: - 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) - | 2 + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 ...... - 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_efgmap.F:255:49: - - 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 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_mtpole.F:485:60: + 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) +prop.F:59:48: - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 + 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) + | 2 ...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -hnd_mtpole.F:938:72: - - 938 | do i = 1, ndens - | ^ -Warning: 'ndens' is used uninitialized [-Wuninitialized] -hnd_mtpole.F:783:29: - - 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) - | ^ -note: 'ndens' was declared here + 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -19078,15 +18987,6 @@ 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_spind.F:214:59: - - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 -...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling prop_input.F... hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -19095,6 +18995,25 @@ 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_prp_vec_read.F... +hnd_efgmap.F:115:15: + + 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) + | 2 +...... + 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_efgmap.F:255:49: + + 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 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) +Compiling hnd_prop_dens_make.F... +Compiling hnd_property.F... prop_input.F:886:43: 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) @@ -19111,22 +19030,46 @@ 876 | if(.not.inp_f(f3(i))) exit | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling prop.F... -Compiling prp.F... -prop.F:59:48: +hnd_mtpole.F:485:60: - 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) - | 2 + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 ...... - 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then - | 1 + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling giaofock.F... +Compiling hnd_giaox.F... +Compiling hnd_hyperfine_zora.F... +hnd_property.F:96:50: + + 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then + | 2 +...... + 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling hnd_mulken.F... -Compiling wnbofile.F... -Compiling wefgfile.F... -Compiling whypfile.F... -Compiling wgshiftfile.F... -Compiling wshldfile.F... +hnd_property.F:188:13: + + 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', + | 2 +...... + 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_gshift_zora.F... +hnd_mtpole.F:938:72: + + 938 | do i = 1, ndens + | ^ +Warning: 'ndens' is used uninitialized [-Wuninitialized] +hnd_mtpole.F:783:29: + + 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) + | ^ +note: 'ndens' was declared here +Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -19167,34 +19110,6 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling hnd_prp_get_dens.F... -Compiling hnd_prp_vec_read.F... -Compiling hnd_prop_dens_make.F... -Compiling hnd_property.F... -Compiling giaofock.F... -Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... -Compiling hnd_gshift_zora.F... -Compiling hnd_giaox_zora.F... -hnd_property.F:96:50: - - 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then - | 2 -...... - 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -hnd_property.F:188:13: - - 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', - | 2 -...... - 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 int_giao_1ega.F... -Compiling giao_aotomo.F... -Compiling hnd_diag.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -19211,8 +19126,11 @@ 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 giao_aotomo.F... +Compiling hnd_diag.F... Compiling hnd_spinspin.F... Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -19221,12 +19139,13 @@ 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling hnd_psoten.F... Compiling hnd_dsoten.F... Compiling prop_atom.F... Compiling aoresponse_driver.F... Compiling aoresponse_driver_new.F... Compiling int_mpole_1ega.F... +Compiling aoresponse.F... +Compiling aoresponse_beta.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -19251,7 +19170,8 @@ 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 aoresponse.F... +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -19276,7 +19196,8 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling aoresponse_beta.F... +Compiling fiao_f1_movecs.F... +Compiling aor_r1_tensor.F... aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -19285,16 +19206,8 @@ 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling aor_write_roadata.F... -aoresponse_beta.F:568:58: - - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling aoresponse_beta2.F... +Compiling aor_r1_tensor_giao.F... +Compiling aor_r1_beta.F... aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -19303,82 +19216,14 @@ 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -hnd_gshift_zora.F:2750:57: +aoresponse_beta.F:568:58: - 2744 | & mt_log,1,skip_csAOev)) - | 2 + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 ...... - 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis - | 1 + 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -hnd_gshift_zora.F:4308:19: - - 3123 | & vectors, ! in: MOs - | 2 -...... - 4308 | & g_dens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:4337:18: - - 3157 | & vectors, ! in: MOs - | 2 -...... - 4337 | & g_sdens))! in: dummy not used here - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_gshift_zora.F:2151:24: - - 2151 | call ga_print(vectors) - | 1 -...... - 5992 | call ga_print(g_munuEPRdia) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_gshift_zora.F:353:60: - - 267 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 353 | 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)). -hnd_gshift_zora.F:1141:59: - - 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) - | 2 - 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) - 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 aor_r1_tensor_giao.F... -Compiling aor_r1_beta.F... -hnd_hyperfine_zora.F:307:32: - - 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis - | 2 -...... - 307 | & mt_log,1,skip_cphf_ev_hyp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hnd_hyperfine_zora.F:324:55: - - 230 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hnd_hyperfine_zora.F:591:60: - - 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) - | 2 - 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) - 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) fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -19391,20 +19236,20 @@ Compiling giao_b1_movecs.F... Compiling fiao_b1_movecs.F... Compiling get_vecB1.F... -giao_b1_movecs.F:355:26: +fiao_b1_movecs.F:217:26: - 217 | & mt_int, 1,ndata)) call + 159 | & mt_int, 1,ndata)) call | 2 ...... - 355 | & mt_log, 1,.true.)) call + 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -fiao_b1_movecs.F:217:26: +giao_b1_movecs.F:355:26: - 159 | & mt_int, 1,ndata)) call + 217 | & mt_int, 1,ndata)) call | 2 ...... - 217 | & mt_log, 1,.true.)) call + 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_vecF1.F... @@ -19412,7 +19257,16 @@ Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... Compiling get_alfaorbeta_reim.F... +aor_get_giaoints.F:269:61: + + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling CalcPerturbedTDPmat1.F... +Compiling CalcPerturbedTDPmat1_opt.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -19421,21 +19275,39 @@ 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling CalcPerturbedTDPmat1_opt.F... -Compiling localization_driver.F... Compiling ibo_localization.F... +Compiling localization_driver.F... Compiling pm_localization.F... -aor_get_giaoints.F:269:61: +hnd_hyperfine_zora.F:307:32: - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis + | 2 ...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). + 307 | & mt_log,1,skip_cphf_ev_hyp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +hnd_hyperfine_zora.F:324:55: + + 230 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +hnd_hyperfine_zora.F:591:60: + + 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) + | 2 + 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) + 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_vec_write.F... Compiling giao_b1_movecs_tools.F... Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... +Compiling raman_input.F... +Compiling raman.F... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -19452,8 +19324,6 @@ 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 task_raman.F... -Compiling raman_input.F... raman_input.F:93:58: 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) @@ -19462,18 +19332,27 @@ 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.)) - | 1 -...... - 758 | $ calc_type_save)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling raman.F... Compiling waimfile.F... Compiling hnd_eldmap_grid.F... Compiling prop_moldenfile.F... +Compiling prop_grid.F... +Compiling prop_polfromsos.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)). +hnd_gshift_zora.F:2750:57: + + 2744 | & mt_log,1,skip_csAOev)) + | 2 +...... + 2750 | status=rtdb_get(rtdb,'prop:shldfile' ,mt_int,1,shldfile) ! for NLMO analysis + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -19482,32 +19361,62 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -hnd_eldmap_grid.F:111:35: +hnd_gshift_zora.F:4308:19: - 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 + 3123 | & vectors, ! in: MOs + | 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_grid.F... -Compiling prop_polfromsos.F... -raman.F:576:61: + 4308 | & g_dens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:4337:18: - 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) - | 2 + 3157 | & vectors, ! in: MOs + | 2 ...... - 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -raman.F:1164:31: + 4337 | & g_sdens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:2151:24: - 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 + 2151 | call ga_print(vectors) + | 1 ...... - 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)). + 5992 | call ga_print(g_munuEPRdia) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hnd_gshift_zora.F:353:60: + + 267 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 353 | 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)). +hnd_gshift_zora.F:1141:59: + + 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) + | 2 + 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) + 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) +giao_b1_movecs_tools.F:78:60: + + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 +...... + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +prop_grid.F:38:55: + + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 +...... + 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)). task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -19524,14 +19433,22 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -prop_grid.F:38:55: +raman.F:576:61: - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 + 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) + | 2 ...... - 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)). + 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +raman.F:1164:31: + + 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +...... + 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)). 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 @@ -19542,9 +19459,17 @@ Compiling mnsol.F... Compiling solv_data.F... Compiling cosmo_smd_output.F... -Compiling cosmo_lebedev.F... Compiling cosmo_vem_output.F... Compiling cosmo_fibonacci.F... +Compiling cosmo_lebedev.F... +mnsol_interface.F:62:58: + + 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) + | 2 +...... + 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) mnsol.F:158:72: 158 | $X(LDCTETR),X(LDSTETR),X(LDCOSNR)) @@ -19605,23 +19530,23 @@ 56 | CALL CDSCALC(C,DCDS,IAN,ICDS,NAT,GCDS,AREACDS,X, | 1 Warning: Rank mismatch in argument 'x' at (1) (rank-1 and scalar) -mnsol_interface.F:62:58: - - 54 | if (.not. rtdb_put(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) - | 2 -...... - 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_input.F... -Compiling cosmo_tidy.F... Compiling cosmo_initialize.F... +Compiling cosmo_tidy.F... Compiling cosmo_def_radii.F... Compiling cosmo_charges.F... Compiling grad_hnd_cos.F... Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_thomson.F... +grad_hnd_cos.F:197:23: + + 188 | $ dbl_mb(k_rad)) + | 2 +...... + 197 | $ int_mb(k_efciat))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19638,6 +19563,14 @@ 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)). +cosmo_charges.F:102:55: + + 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -19686,22 +19619,6 @@ 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grad_hnd_cos.F:197:23: - - 188 | $ dbl_mb(k_rad)) - | 2 -...... - 197 | $ int_mb(k_efciat))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -cosmo_charges.F:102:55: - - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -19990,16 +19907,8 @@ Compiling Dnex.F... Compiling skew.F... Compiling Dne_omp.F... -Compiling D1dBs-mpi.F... Compiling D1dB-mpi.F... -D1dBs-mpi.F:142:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling D1dBs-mpi.F... Dne_omp.F:595:19: 428 | > A(shift2), n, @@ -20056,6 +19965,14 @@ 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +D1dBs-mpi.F:142:25: + + 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, + | 2 +...... + 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3216:22: 1027 | > Ain(shift), 2*npack1, @@ -20250,11 +20167,11 @@ Compiling hilbert.c... Compiling hcurve.c... Compiling olist.c... -Compiling D3dB_pfft.F... Compiling trans.F... +Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... -Compiling D3dBs-mpi.F... Compiling D3dB-mpi.F... +Compiling D3dBs-mpi.F... hilbert.c: In function 'hilbert2d': hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] 137 | int start,direction; @@ -20352,188 +20269,70 @@ 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dB-mpi.F:502:27: - - 502 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), - | 1 -...... - 692 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D3dB-mpi.F:534:26: - - 534 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), - | 1 -...... - 724 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D3dB-mpi.F:881:28: - - 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 -...... - 881 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -D3dB-mpi.F:881:40: +D3dBs_pfft.F:972:24: - 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, - | 2 + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 ...... - 881 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -D3dB-mpi.F:946:25: - - 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) | 2 -...... - 946 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D3dB-mpi.F:1127:17: - - 669 | call ycopy(msglen,tmp1(int_mb(h_i1_start(1,op,nb))),1, - | 2 -...... - 1127 | > tmp1(int_mb(i1_start(1,nbb)+1-1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D3dB-mpi.F:1128:17: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:972:31: - 670 | > tmp2(int_mb(h_i2_start(1,op,nb))),1) - | 2 + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 ...... - 1128 | > tmp2(int_mb(i2_start(1,nbb)+1-1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -D3dB-mpi.F:3257:29: + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:27: - 2766 | call dread(iunit,tmp,(nx(nb)+2)*ny(nb)) - | 2 + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 ...... - 3257 | call dread(iunit,tmp,(nx(nb))*ny(nb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-mpi.F:3312:29: - - 2814 | call MPI_RECV(tmp, + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) | 2 -...... - 3312 | call MPI_RECV(tmp, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-mpi.F:3901:72: - - 3901 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:3901:72: - - 3901 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:4141:72: - - 4141 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:4141:72: - - 4141 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** - | 1 -Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:4858:30: - - 4271 | call dwrite(iunit,tmp,(nx(nb)+2)*ny(nb)) - | 2 -...... - 4858 | call dwrite(iunit,tmp,(nx(nb))*ny(nb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-mpi.F:5162:72: - - 5162 | > dcpl_mb(tmp2(1))) !*** map3to1 operation *** - | 1 -Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:5162:72: - - 5162 | > dcpl_mb(tmp2(1))) !*** map3to1 operation *** - | 1 -Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) -D3dB-mpi.F:6107:21: - - 478 | > tmp1(int_mb(h_i1_start(1,op,nb))), - | 2 -...... - 6107 | > tmp1(int_mb(ic1_start(1)+1-1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-mpi.F:6108:21: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:34: - 479 | > tmp2(int_mb(h_i2_start(1,op,nb)))) - | 2 + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 ...... - 6108 | > tmp2(int_mb(ic2_start(1)+1-1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB-mpi.F:7037:27: + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:27: - 1621 | call MPI_ISEND(A(indx), - | 2 -...... - 7037 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), + 1694 | call scfftb(nz,A(1,i),tmpz) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/COMPLEX(8)). -D3dBs-mpi.F:663:24: - - 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), - | 2 ...... - 663 | > tmp1(int_mb(h_i1_start(1,op,nb))), - | 1 + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:664:24: +D3dBs_pfft.F:1694:34: - 91 | > tmp2(int_mb(i2_start(1,nb)+1-1))) - | 2 + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 ...... - 664 | > tmp2(int_mb(h_i2_start(1,op,nb)))) - | 1 + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:686:27: +D3dBs_pfft.F:1987:24: - 114 | call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)), - | 2 + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 ...... - 686 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), - | 1 + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:718:26: +D3dBs_pfft.F:1987:31: - 146 | call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)), - | 2 + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 ...... - 718 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), - | 1 + 1987 | call srfftb(nx,A(1,i),tmpx) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs-mpi.F:3339:27: - - 1338 | call MPI_ISEND(A(indx), - | 2 -...... - 3339 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/COMPLEX(4)). -D3dBs-mpi.F:5218:25: - - 5120 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 5218 | call MPI_Allreduce(sum,real_mb(sumall(1)), - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -20620,70 +20419,6 @@ 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)). -D3dBs_pfft.F:972:24: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:31: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:27: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:34: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:27: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:34: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:24: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:31: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB_pfft.F:4018:35: 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) @@ -20756,6 +20491,188 @@ 3828 | call drfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dBs-mpi.F:663:24: + + 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), + | 2 +...... + 663 | > tmp1(int_mb(h_i1_start(1,op,nb))), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-mpi.F:664:24: + + 91 | > tmp2(int_mb(i2_start(1,nb)+1-1))) + | 2 +...... + 664 | > tmp2(int_mb(h_i2_start(1,op,nb)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-mpi.F:686:27: + + 114 | call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)), + | 2 +...... + 686 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-mpi.F:718:26: + + 146 | call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)), + | 2 +...... + 718 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs-mpi.F:3339:27: + + 1338 | call MPI_ISEND(A(indx), + | 2 +...... + 3339 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/COMPLEX(4)). +D3dBs-mpi.F:5218:25: + + 5120 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, + | 2 +...... + 5218 | call MPI_Allreduce(sum,real_mb(sumall(1)), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +D3dB-mpi.F:502:27: + + 502 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), + | 1 +...... + 692 | call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +D3dB-mpi.F:534:26: + + 534 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), + | 1 +...... + 724 | call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +D3dB-mpi.F:881:28: + + 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, + | 2 +...... + 881 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +D3dB-mpi.F:881:40: + + 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, + | 2 +...... + 881 | call MPI_Allreduce(stupid_tsum,stupid_tsum2,stupid_msglen, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +D3dB-mpi.F:946:25: + + 793 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, + | 2 +...... + 946 | call MPI_Allreduce(sum,dbl_mb(sumall(1)), + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +D3dB-mpi.F:1127:17: + + 669 | call ycopy(msglen,tmp1(int_mb(h_i1_start(1,op,nb))),1, + | 2 +...... + 1127 | > tmp1(int_mb(i1_start(1,nbb)+1-1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +D3dB-mpi.F:1128:17: + + 670 | > tmp2(int_mb(h_i2_start(1,op,nb))),1) + | 2 +...... + 1128 | > tmp2(int_mb(i2_start(1,nbb)+1-1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +D3dB-mpi.F:3257:29: + + 2766 | call dread(iunit,tmp,(nx(nb)+2)*ny(nb)) + | 2 +...... + 3257 | call dread(iunit,tmp,(nx(nb))*ny(nb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB-mpi.F:3312:29: + + 2814 | call MPI_RECV(tmp, + | 2 +...... + 3312 | call MPI_RECV(tmp, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB-mpi.F:3901:72: + + 3901 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** + | 1 +Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) +D3dB-mpi.F:3901:72: + + 3901 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** + | 1 +Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) +D3dB-mpi.F:4141:72: + + 4141 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** + | 1 +Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) +D3dB-mpi.F:4141:72: + + 4141 | > dcpl_mb(tmp2(1))) !*** map1to3 operation *** + | 1 +Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) +D3dB-mpi.F:4858:30: + + 4271 | call dwrite(iunit,tmp,(nx(nb)+2)*ny(nb)) + | 2 +...... + 4858 | call dwrite(iunit,tmp,(nx(nb))*ny(nb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB-mpi.F:5162:72: + + 5162 | > dcpl_mb(tmp2(1))) !*** map3to1 operation *** + | 1 +Warning: Type mismatch in argument 'tmp1' at (1); passed COMPLEX(8) to REAL(8) +D3dB-mpi.F:5162:72: + + 5162 | > dcpl_mb(tmp2(1))) !*** map3to1 operation *** + | 1 +Warning: Type mismatch in argument 'tmp2' at (1); passed COMPLEX(8) to REAL(8) +D3dB-mpi.F:6107:21: + + 478 | > tmp1(int_mb(h_i1_start(1,op,nb))), + | 2 +...... + 6107 | > tmp1(int_mb(ic1_start(1)+1-1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB-mpi.F:6108:21: + + 479 | > tmp2(int_mb(h_i2_start(1,op,nb)))) + | 2 +...... + 6108 | > tmp2(int_mb(ic2_start(1)+1-1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB-mpi.F:7037:27: + + 1621 | call MPI_ISEND(A(indx), + | 2 +...... + 7037 | call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a D3dB-new.o D3dBs-new.o generate_map_indexes.o hilbert.o hcurve.o olist.o trans.o D3dB_pfft.o D3dBs_pfft.o D3dB-mpi.o D3dBs-mpi.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a @@ -21330,8 +21247,8 @@ Compiling saxpy_omp.F... Compiling dscal_omp.F... Compiling zscal_omp.F... -Compiling zgemm_omp.F... Compiling ffm_multiply_omp_group.F... +Compiling zgemm_omp.F... Compiling sgemm_omp.F... Compiling ffw_multiply_omp_group.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock @@ -21345,52 +21262,6 @@ Compiling cpsi_get_header.F... Compiling rho_check_header.F... Compiling get_psp_type.F... -cpsi_get_header.F:45:22: - - 44 | call iread(4,version,1) - | 2 - 45 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:48:22: - - 44 | call iread(4,version,1) - | 2 -...... - 48 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_get_header.F:57:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 56 | msglen = 3 - 57 | 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) -cpsi_get_header.F:63:49: - - 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 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) -rho_check_header.F:58:25: - - 57 | call iread(4,version,1) - | 2 - 58 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:80:52: - - 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:53:25: 52 | call iread(4,version,1) @@ -21454,6 +21325,52 @@ 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) +rho_check_header.F:58:25: + + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:80:52: + + 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:45:22: + + 44 | call iread(4,version,1) + | 2 + 45 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:48:22: + + 44 | call iread(4,version,1) + | 2 +...... + 48 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_get_header.F:57:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 56 | msglen = 3 + 57 | 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) +cpsi_get_header.F:63:49: + + 55 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 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) psi_get_ne.F:53:22: 52 | call iread(4,version,1) @@ -21727,8 +21644,27 @@ Compiling cloak.F... Compiling cram.F... Compiling balance.F... -Compiling c_balance.F... Compiling G_init.F... +Compiling c_balance.F... +Compiling c_G_init.F... +Compiling strfac.F... +Compiling cstrfac.F... +c_balance.F:457:24: + + 390 | > A(indx), + | 2 +...... + 457 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_balance.F:475:24: + + 408 | > A(indx), + | 2 +...... + 475 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -21769,9 +21705,6 @@ 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 c_G_init.F... -Compiling strfac.F... -Compiling cstrfac.F... balance.F:483:24: 416 | > A(indx), @@ -21788,22 +21721,6 @@ 501 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -21922,6 +21839,15 @@ Compiling seperate_molpsp.F... Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... +Compiling shake_chain.F... +Compiling shake_chain2.F... +Compiling shake_chain3.F... +Compiling shake_bonddiff.F... +Compiling shake_analysis.F... +Compiling molecular.F... +Compiling pspw_molecule.c... +Compiling pspw_atom.c... +Compiling pspw_bond.c... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -21964,15 +21890,6 @@ 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling shake_chain3.F... -Compiling shake_chain.F... -Compiling shake_chain2.F... -Compiling shake_analysis.F... -Compiling shake_bonddiff.F... -Compiling molecular.F... -Compiling pspw_molecule.c... -Compiling pspw_atom.c... -Compiling pspw_bond.c... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a @@ -21983,12 +21900,47 @@ Compiling psp_generator_input.F... Compiling pspsolve.c... Compiling hgh_parse.c... -Compiling teter_parse.c... Compiling cpi_parse.c... +Compiling teter_parse.c... Compiling carter_parse.c... Compiling qmmm_parse.c... -hgh_parse.c: In function 'hgh_parse_': Compiling get_word.c... +Compiling name.c... +Compiling loggrid.c... +Compiling pred_cor.c... +Compiling spline.c... +Compiling atom.c... +Compiling schrodin.c... +Compiling pauli.c... +Compiling dirac.c... +Compiling grids.c... +Compiling zora.c... +Compiling dft.c... +Compiling hartree.c... +Compiling dirac_exchange.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); + | ~~^ ~~~~ + | | | + | | double * + | long unsigned int +grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 147 | printf("%lx ", cur->grid); + | ~~^ ~~~~~~~~~ + | | | + | | double * + | long unsigned int +Compiling perdew_wang.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, + | ^~~~ +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; + | ^~~~ +hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; | ^~~~~ @@ -22013,27 +21965,18 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling name.c... -cpi_parse.c: In function 'cpi_parse_': -cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 99 | int argc,value; - | ^~~~ -Compiling loggrid.c... -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] - 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -teter_parse.c: In function 'teter_parse_': +dirac.c: In function 'R_Dirac': +dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] + 43 | L2, L0, + | ^~ +dirac.c: In function 'R_Dirac_Fixed_E': +dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] + 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ +dirac.c: In function 'R_Dirac_FixedLogDeriv': +dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^~~~~ carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; @@ -22065,6 +22008,9 @@ carter_parse.c:81:7: warning: unused variable 'psil' [-Wunused-variable] 81 | **psil, | ^~~~ +dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^ carter_parse.c:80:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ @@ -22077,6 +22023,9 @@ carter_parse.c:80:37: warning: unused variable 'sc_rho' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~ +dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] + 457 | L2, L0, + | ^~ carter_parse.c:80:30: warning: unused variable 'tmp2' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ @@ -22092,16 +22041,19 @@ carter_parse.c:76:15: warning: unused variable 'nl' [-Wunused-variable] 76 | int *nl; | ^~ +dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] + 449 | int i, j, iteration, node, Ninf, Ngrid; + | ^~~~ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ +teter_parse.c: In function 'teter_parse_': teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 101 | int argc; | ^~~~ teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] 90 | double r0,xx; | ^~ -Compiling pred_cor.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; @@ -22109,32 +22061,7 @@ qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ -Compiling spline.c... -Compiling grids.c... -Compiling atom.c... -Compiling schrodin.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); - | ~~^ ~~~~ - | | | - | | double * - | long unsigned int -grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 147 | printf("%lx ", cur->grid); - | ~~^ ~~~~~~~~~ - | | | - | | double * - | long unsigned int -Compiling pauli.c... -Compiling dirac.c... -Compiling zora.c... -pauli.c: In function 'R_Pauli_Fixed_E': -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ -Compiling dft.c... -Compiling hartree.c... +Compiling perdew_zunger.c... zora.c: In function 'R_ZORA': zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, @@ -22143,33 +22070,45 @@ 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 dirac_exchange.c... -dirac.c: In function 'R_Dirac': -dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] - 43 | L2, L0, - | ^~ -dirac.c: In function 'R_Dirac_Fixed_E': -dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] - 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -dirac.c: In function 'R_Dirac_FixedLogDeriv': -dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^~~~~ -dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^ -dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] - 457 | L2, L0, - | ^~ -dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] - 449 | int i, j, iteration, node, Ninf, Ngrid; - | ^~~~ -Compiling perdew_wang.c... -Compiling perdew_zunger.c... Compiling vosko.c... Compiling pbe_exchange.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; + | ^~ +perdew_wang.c: In function 'R_Perdew_Wang': +perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 46 | double sevensixth; + | ^~~~~~~~~~ +perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 45 | double onesixth; + | ^~~~~~~~ +In file included from pspsolve.c:19: +rpspsolve.c: In function 'rpspsolve_': +rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] + 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ +rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ Compiling pbe_correlation.c... +Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... +atom.c: In function 'solve_Atom': +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ +atom.c: In function 'solve_Scattering_State_Atom': +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +atom.c: In function 'print_Atom': 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; @@ -22180,7 +22119,9 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -Compiling revpbe_exchange.c... +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ 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; @@ -22191,10 +22132,12 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ -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 becke_exchange.c... +Compiling lyp_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; + | ^~~~~~~~ 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; @@ -22202,25 +22145,7 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -Compiling revpbe_correlation.c... -Compiling becke_exchange.c... -atom.c: In function 'solve_Scattering_State_Atom': -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ -Compiling lyp_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 hamann.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; @@ -22228,15 +22153,13 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -Compiling hamann.c... -perdew_wang.c: In function 'R_Perdew_Wang': -perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 46 | double sevensixth; - | ^~~~~~~~~~ -perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 45 | double onesixth; - | ^~~~~~~~ Compiling troullier.c... +Compiling xpansion.c... +Compiling gaussj.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; + | ^~~~~~~~ lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; @@ -22244,21 +22167,9 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ -Compiling xpansion.c... -Compiling gaussj.c... -troullier.c: In function 'solve_Troullier': -troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 191 | double al,amesh,rmax,Zion; - | ^~~~~ -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 vanderbilt.c... Compiling xpansion2.c... -Compiling psp1d.c... becke_exchange.c: In function 'R_Becke_Exchange': -Compiling debug.c... becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; | ^~~~ @@ -22292,7 +22203,17 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +Compiling psp1d.c... +Compiling debug.c... +Compiling rhamann.c... Compiling generate_rho_semicore.c... +Compiling rtroullier.c... +troullier.c: In function 'solve_Troullier': +troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 191 | double al,amesh,rmax,Zion; + | ^~~~~ +Compiling rpsp.c... +Making all in paw_atom 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; @@ -22313,14 +22234,14 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -Compiling rhamann.c... -Compiling rtroullier.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... -Making all in paw_atom +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; + | ^~~~~ rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -22338,20 +22259,27 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ -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; - | ^~~~~ Compiling paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... Compiling paw_scattering.c... Compiling paw_schrodin.c... Compiling paw_pauli.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; - | ^~~~~ +Compiling paw_orbitals.c... +Compiling paw_kinetic_energy.c... +Compiling paw_potential.c... +Compiling paw_dirac_exchange.c... +Compiling paw_vosko.c... +Compiling paw_hartree.c... +Compiling paw_core.c... +Compiling paw_comp_charge.c... +Compiling paw_ion.c... +Compiling paw_matrix_elements.c... +Compiling paw_pred_cor.c... +Compiling paw_loggrid.c... +Compiling paw_bisect.c... +Compiling paw_error_function.c... +Compiling paw_get_inverse.c... paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); @@ -22416,11 +22344,9 @@ paw_atom_driver.c:91:24: warning: unused variable 'lmaxp' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~~ -Compiling paw_orbitals.c... paw_atom_driver.c:91:19: warning: unused variable 'locp' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~ -paw_basis.c: In function 'paw_init_paw_basis': paw_atom_driver.c:91:14: warning: unused variable 'lmax' [-Wunused-variable] 91 | int lmax,locp,lmaxp; | ^~~~ @@ -22436,9 +22362,6 @@ paw_atom_driver.c:87:7: warning: unused variable 'psil' [-Wunused-variable] 87 | **psil, | ^~~~ -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; - | ^~~~~ paw_atom_driver.c:86:66: warning: unused variable 'sc_drhol' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~~ @@ -22511,6 +22434,18 @@ 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_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ +paw_basis.c: In function 'paw_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; @@ -22526,64 +22461,13 @@ paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ -Compiling paw_kinetic_energy.c... -Compiling paw_potential.c... -Compiling paw_dirac_exchange.c... -Compiling paw_vosko.c... +Compiling paw_my_constants.c... +Compiling paw_utilities.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, | ^~~~ -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_hartree.c... -Compiling paw_core.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_comp_charge.c... -Compiling paw_ion.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_matrix_elements.c... -Compiling paw_pred_cor.c... -Compiling paw_loggrid.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_bisect.c... -Compiling paw_error_function.c... -Compiling paw_get_inverse.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_my_constants.c... -Compiling paw_utilities.c... Compiling paw_output.c... -Compiling paw_sdir.c... -Compiling paw_my_memory.c... paw_output.c: In function 'paw_generate_basis_file': paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] 39 | double** psi_ps0; @@ -22591,6 +22475,19 @@ paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] 26 | double tmp; | ^~~ +Compiling paw_sdir.c... +Compiling paw_my_memory.c... +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ 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]); @@ -22619,6 +22516,26 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +paw_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]); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a paw_atom_driver.o paw_atom.o paw_basis.o paw_scattering.o paw_schrodin.o paw_pauli.o paw_orbitals.o paw_kinetic_energy.o paw_potential.o paw_dirac_exchange.o paw_vosko.o paw_hartree.o paw_core.o paw_comp_charge.o paw_ion.o paw_matrix_elements.o paw_pred_cor.o paw_loggrid.o paw_bisect.o paw_error_function.o paw_get_inverse.o paw_my_constants.o paw_utilities.o paw_output.o paw_sdir.o paw_my_memory.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a @@ -22629,16 +22546,24 @@ Making all in paw_utilities Compiling nwpw_filefind.F... Compiling nwpw_scratch.F... -Compiling nwpw_scf_mixing.F... Compiling nwpw_list.F... -Compiling nwpw_interp.F... +Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... -Compiling cpmd_properties.F... +Compiling nwpw_interp.F... Compiling kerker_G.F... -Compiling pair_dist.F... +Compiling cpmd_properties.F... Compiling nwpw_rdf.F... +Compiling pair_dist.F... Compiling pair_dist2.F... Compiling pair_distab.F... +Compiling auto_corr.F... +Compiling generate_unfolded_xyz.F... +Compiling matrix.f... +Compiling simp.F... +Compiling is_sORd.F... +Compiling psi_filefind.F... +Compiling v_psi_filefind.F... +Compiling getfilling.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -22646,9 +22571,6 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling auto_corr.F... -Compiling generate_unfolded_xyz.F... -Compiling matrix.f... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -22657,11 +22579,6 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling simp.F... -Compiling is_sORd.F... -Compiling psi_filefind.F... -Compiling v_psi_filefind.F... -Compiling getfilling.F... Compiling CIF_write.F... Compiling densityofstates.F... Compiling MOTION_nframes.F... @@ -22671,19 +22588,12 @@ 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) - | 2 -...... - 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling print_elapsed_time.F... Compiling log_integrate.F... Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... +Compiling nwpw_double_factorial.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -22692,21 +22602,12 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling nwpw_double_factorial.F... Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... Compiling nwpw_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... Compiling btdb.F... -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ Compiling beom.F... Compiling task_paulsmatrix.F... nwpw_expression.F:79:60: @@ -22737,6 +22638,14 @@ Compiling nwpw_born.F... Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... +cpsi_data.F:529:36: + + 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) + | 2 +...... + 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -22793,6 +22702,49 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ +nwpw_cdft.F:65:32: + + 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) + | 2 +...... + 65 | > nion,dbl_mb(qcdft(1)))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +nwpw_emachine.c: In function 'nwpw_gencode': +nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~~ +nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine': +nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] + 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_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)). +nwpw_emachine.c: In function 'nwpw_fmachine': +nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] + 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine_parse_': +nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] + 971 | int i; + | ^ nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -22857,45 +22809,10 @@ 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_emachine.c: In function 'nwpw_gencode': -nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] - 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_fmachine': -nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] - 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ -nwpw_emachine.c: In function 'nwpw_emachine_parse_': -nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] - 971 | int i; - | ^ -nwpw_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 65 | > nion,dbl_mb(qcdft(1)))) then - | 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_gaunt.F... Compiling nwpw_compcharge.F... -Compiling nwpw_xc.F... Compiling nwpw_gintegrals3.F... +Compiling nwpw_xc.F... Compiling nwpw_vosko.F... Compiling nwpw_gga.F... Compiling nwpw_SpecialKummer.F... @@ -22951,8 +22868,8 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a simulation_cell_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in brillouin_zone -Compiling brillioun.F... Compiling brillouin_zone_input.F... +Compiling brillioun.F... brillouin_zone_input.F:157:26: 141 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -22981,8 +22898,8 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a brillouin_zone_input.o brillioun.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in fractional -Compiling frac_occ_input.F... Compiling fractional.F... +Compiling frac_occ_input.F... Compiling frac_occ.F... frac_occ_input.F:126:26: @@ -23105,22 +23022,6 @@ 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(4) -metadynamics.F:71:51: - - 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) - | 2 -...... - 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -metadynamics.F:648:41: - - 625 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 2 -...... - 648 | > nxmeta_all,dbl_mb(ymeta(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). metadynamics_input.F:272:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -23649,6 +23550,22 @@ 2096 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +metadynamics.F:71:51: + + 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) + | 2 +...... + 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +metadynamics.F:648:41: + + 625 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) + | 2 +...... + 648 | > nxmeta_all,dbl_mb(ymeta(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a metadynamics_input.o metadynamics_aux.o metadynamics.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a @@ -24317,43 +24234,16 @@ Compiling nwpwxc_c_vwn1_rpa.F... Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... -Compiling nwpwxc_c_vwn4.F... -Compiling nwpwxc_c_vwn5.F... -Compiling nwpwxc_c_op.F... -Compiling nwpwxc_cs00.F... -Compiling nwpwxc_vdw3b.F... -Compiling nwpwxc_vdw3c.F... -Compiling nwpwxcP_xc_b97.c... -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: 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; - | ^~~~~~ +Compiling nwpwxc_c_vwn4.F... +Compiling nwpwxc_c_vwn5.F... +Compiling nwpwxc_c_op.F... +Compiling nwpwxc_cs00.F... +Compiling nwpwxc_vdw3b.F... +Compiling nwpwxc_vdw3c.F... +Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... Compiling nwpwxc_xc_kt1.F... -Compiling nwpwxc_c_spbe.F... -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; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here - 552 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ -nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here - 553 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ -Compiling nwpwxc_x_ssbD_1.F... -Compiling nwpwxc_c_perdew81.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -24439,8 +24329,23 @@ 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 nwpwxc_c_spbe.F... +Compiling nwpwxc_x_ssbD_1.F... +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] +Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... +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; + | ^~~~~~ Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... @@ -24448,6 +24353,18 @@ ./build_dftd3a.sh using existing dftd3.tgz patching file nwpwxc_vdw3a.F +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; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here + 552 | double Gec_a0_ra,Gec_a0_rara; + | ^~~~~~~~~ +nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] + 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here + 553 | double Gec_b0_rb,Gec_b0_rbrb; + | ^~~~~~~~~ Compiling nwpwxc_vdw3a.F... nwpwxc_vdw3a.F:1785:41: @@ -24543,8 +24460,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in libraryps Compiling nwpw_library.F... -Compiling nwpw_set_library.F... Compiling nwpw_libfile.F... +Compiling nwpw_set_library.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a nwpw_library.o nwpw_libfile.o nwpw_set_library.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a @@ -24563,101 +24480,172 @@ Compiling psi_dmatrix.F... Compiling psi_read.F... Compiling psi_write.F... -Grassman.F:805:21: +Compiling rho_write.F... +Compiling rho_read.F... +Compiling v_psi_read.F... +Compiling v_psi_write.F... +Compiling psi_new.F... +Compiling v_psi_new.F... +Compiling psi_history.F... +Compiling psi_write_filename.F... +Compiling psi_read_filename.F... +Compiling polarizability.F... +v_psi_write.F:101:26: - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 + 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 ...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Grassman.F:805:29: + 104 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:89:22: - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 + 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 ...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi_dmatrix.F:338:20: + 92 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:82:25: - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 + 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 ...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: + 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:100:56: - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 + 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 ...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_write.F:105:26: + 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) +rho_write.F:90:26: - 104 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 - 105 | call iwrite(6,nfft,3) + 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: +psi_new.F:138:42: - 104 | call iwrite(6,version,1) - | 2 + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 ...... - 108 | call iwrite(6,ne,2) - | 1 + 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)). +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_write.F:264:26: +psi_read_filename.F:79:22: - 104 | call iwrite(6,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 264 | call iwrite(6,nfft,3) - | 1 + 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_write.F:267:26: +psi_read_filename.F:87:56: - 104 | call iwrite(6,version,1) - | 2 + 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 ...... - 267 | call iwrite(6,ne,2) - | 1 + 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_write.F:425:26: +psi_read_filename.F:235:25: - 104 | call iwrite(6,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 425 | call iwrite(6,nfft,3) - | 1 + 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_write.F:428:26: +psi_read_filename.F:238:25: - 104 | call iwrite(6,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 428 | call iwrite(6,ne,2) - | 1 + 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_write.F:583:26: +psi_read_filename.F:259:56: - 104 | call iwrite(6,version,1) - | 2 + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 ...... - 583 | call iwrite(6,nfft,3) - | 1 + 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_write.F:586:26: +psi_read_filename.F:265:56: - 104 | call iwrite(6,version,1) - | 2 + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 ...... - 586 | call iwrite(6,ne,2) - | 1 + 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 berry_phase_pol.F... +Grassman.F:805:21: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Grassman.F:805:29: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi_read.F:93:25: 92 | call iread(5,version,1) @@ -24713,8 +24701,6 @@ 301 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_read.F... -Compiling rho_write.F... psi_read.F:307:56: 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) @@ -24787,186 +24773,117 @@ 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) -rho_write.F:90:26: +psi_write_filename.F:92:26: - 89 | call iwrite(6,version,1) + 91 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,nfft,3) + 92 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:82:25: - - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:104:56: - - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_read.F... -Compiling v_psi_write.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: +psi_write_filename.F:95:26: - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 91 | call iwrite(6,version,1) + | 2 ...... - 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 + 95 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:101:26: +psi_write_filename.F:243:26: - 100 | call iwrite(6,version,1) + 91 | call iwrite(6,version,1) | 2 - 101 | call iwrite(6,nfft,3) +...... + 243 | 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: +psi_write_filename.F:246:26: - 100 | call iwrite(6,version,1) + 91 | call iwrite(6,version,1) | 2 ...... - 104 | call iwrite(6,ne,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_new.F... -Compiling v_psi_new.F... -Compiling psi_history.F... -Compiling psi_write_filename.F... -Compiling psi_read_filename.F... -Compiling polarizability.F... -Compiling berry_phase_pol.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: +psi_dmatrix.F:338:20: - 75 | call iread(5,version,1) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 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: + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 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: + 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_write.F:105:26: - 75 | call iread(5,version,1) - | 2 -...... - 235 | call iread(5,nfft,3) - | 1 + 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_read_filename.F:238:25: +psi_write.F:108:26: - 75 | call iread(5,version,1) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 238 | call iread(5,ne,2) - | 1 + 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_read_filename.F:259:56: +psi_write.F:264:26: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 + 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_read_filename.F:265:56: +psi_write.F:267:26: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 + 267 | 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_symmetrizer.F... -psi_write_filename.F:92:26: +psi_write.F:425:26: - 91 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 - 92 | call iwrite(6,nfft,3) +...... + 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_filename.F:95:26: +psi_write.F:428:26: - 91 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 ...... - 95 | call iwrite(6,ne,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_filename.F:243:26: +psi_write.F:583:26: - 91 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 ...... - 243 | call iwrite(6,nfft,3) + 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_filename.F:246:26: +psi_write.F:586:26: - 91 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 ...... - 246 | call iwrite(6,ne,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_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 rho_symmetrizer.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -25244,6 +25161,14 @@ Compiling psi_H.F... Compiling psi_Hv4.F... Compiling electron.F... +psi_H.F:113:42: + + 107 | > dbl_mb(Hpsi_r(1))) + | 2 +...... + 113 | > 2*nfft3d,dcpl_mb(vall(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). psi_Hv4.F:112:39: 104 | > dbl_mb(Hpsi_r(1))) @@ -25260,14 +25185,6 @@ 611 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_H.F:113:42: - - 107 | > dbl_mb(Hpsi_r(1))) - | 2 -...... - 113 | > 2*nfft3d,dcpl_mb(vall(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). electron.F:2375:25: 2143 | call Pack_c_Copy(1,psi_k(1+(n-1)*npack1), @@ -25438,14 +25355,24 @@ Making all in vdw-DF Compiling v_bwexc_all.F... Compiling v_exc.F... -Compiling v_mexc.F... Compiling v_dirac.F... +Compiling v_mexc.F... Compiling v_bwexc.F... Compiling v_bwexc_euv.F... Compiling nwpw_meta_gga.F... Compiling pbe96.f... Compiling pbesol.f... Compiling revpbe.f... +Compiling blyp.f... +Compiling b3lyp.F... +Compiling bnl2007_x.F... +Compiling hsepbe.F... +Compiling beef_gga.f... +Compiling pw92c.f... +Compiling vs98.f... +Compiling tpss03.f... +Compiling r2scan.f... +Compiling scan.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -25462,16 +25389,6 @@ 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 blyp.f... -Compiling b3lyp.F... -Compiling bnl2007_x.F... -Compiling hsepbe.F... -Compiling beef_gga.f... -Compiling pw92c.f... -Compiling vs98.f... -Compiling tpss03.f... -Compiling scan.f... -Compiling r2scan.f... Compiling pw91c.f... Compiling pbe96x.f... Compiling pbe96c.f... @@ -25521,6 +25438,38 @@ 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))) @@ -25662,38 +25611,6 @@ 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)) @@ -25718,9 +25635,29 @@ Compiling paw.F... Compiling psp_stress.F... Compiling semicore.F... -Compiling psp_U.F... Compiling semicore_force.F... +Compiling psp_U.F... Compiling psp_ld.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) semicore.F:549:32: 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) @@ -25785,26 +25722,6 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psp_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) @@ -26347,6 +26264,22 @@ Compiling pspw_lmbfgs3.F... 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) + | 2 +...... + 78 | call ycopy(max_list,d,1,c,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_diis.F:79:35: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 79 | call ycopy(max_list*max_list,B,1,A,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -26387,46 +26320,6 @@ 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)). -pspw_diis.F:78:26: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 78 | call ycopy(max_list,d,1,c,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_diis.F:79:35: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 79 | call ycopy(max_list*max_list,B,1,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_rmmdiis.F:144:41: - - 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) - | 2 -...... - 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_rmmdiis.F:149:25: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:149:33: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs3.F:80:40: 26 | call pspw_Grsm_list_store(2*m-1,g) @@ -26467,6 +26360,14 @@ 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:144:41: + + 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) + | 2 +...... + 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs2.F:102:35: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -26475,6 +26376,22 @@ 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_rmmdiis.F:149:25: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:149:33: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:102:51: 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -26564,10 +26481,147 @@ Compiling hghppv1.F... Compiling HGH_local.F... Compiling HGH_nonlocal.F... -Compiling kbppv3.F... Compiling Tesseral.F... +Compiling kbppv3.F... Compiling kbppv3-stress.F... Compiling setup_kbpp.f... +Compiling kbpp_ray.F... +Compiling integrate_kbppv3.f... +Compiling integrate_kbppv3_new.f... +Compiling integrate_kbppv3_ray.f... +Compiling integrate_stress.F... +Compiling integrate_stress_new.F... +Compiling integrate_stress_ray.F... +Compiling aorbs_formatter.F... +Compiling kbpp_orb.F... +Compiling integrate_kbpp_orb.F... +psp_formatter_input.F:238:36: + + 192 | > mt_int,1,kbpp_number)) + | 2 +...... + 238 | > mt_dbl,1,rlocal)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +hghppv1.F:121:27: + + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +hghppv1.F:359:23: + + 357 | call iwrite(2,psp_type,1) + | 2 + 358 | call iwrite(2,version,1) + 359 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:362:23: + + 360 | call dwrite(2,unita,9) + | 2 + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:363:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 363 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:380:41: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 380 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:382:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 382 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:110:48: + + 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 110 | 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) +kbppv3.F:371:23: + + 369 | call iwrite(2,psp_type,1) + | 2 + 370 | call iwrite(2,version,1) + 371 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:374:23: + + 372 | call dwrite(2,unita,9) + | 2 + 373 | call cwrite(2,atom,2) + 374 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:375:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 375 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:392:41: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 392 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3.F:393:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 393 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3-stress.F:100:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +kbppv3-stress.F:104:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3-stress.F:322:23: + + 321 | call iwrite(2,version,1) + | 2 + 322 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26672,78 +26726,6 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:121:27: - - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -hghppv1.F:359:23: - - 357 | call iwrite(2,psp_type,1) - | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:362:23: - - 360 | call dwrite(2,unita,9) - | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:363:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 363 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:380:41: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 382 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psp_stress_formatter.F:79:33: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 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) -psp_formatter_input.F:238:36: - - 192 | > mt_int,1,kbpp_number)) - | 2 -...... - 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)) @@ -26760,87 +26742,6 @@ 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -kbppv3-stress.F:104:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:322:23: - - 321 | call iwrite(2,version,1) - | 2 - 322 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:110:48: - - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 110 | 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) -kbppv3.F:371:23: - - 369 | call iwrite(2,psp_type,1) - | 2 - 370 | call iwrite(2,version,1) - 371 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:374:23: - - 372 | call dwrite(2,unita,9) - | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:375:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 375 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:392:41: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 392 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:393:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 393 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbppv3_new.f... -Compiling integrate_kbppv3.f... -Compiling kbpp_ray.F... -Compiling integrate_kbppv3_ray.f... -Compiling integrate_stress.F... -Compiling integrate_stress_new.F... -Compiling integrate_stress_ray.F... -Compiling aorbs_formatter.F... -Compiling kbpp_orb.F... -Compiling integrate_kbpp_orb.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26872,9 +26773,27 @@ 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 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 integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... +Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -26915,9 +26834,6 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3d_stress.F... -Compiling integrate_kbppv3d.f... -Compiling integrate_d_stress.F... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -26941,33 +26857,10 @@ 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_d_stress.F... Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... -Compiling kbppv3e_stress.F... -kbppv3e_stress.F:112:48: - - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 112 | 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) -kbppv3e_stress.F:113:49: - - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:342:23: - - 341 | call iwrite(2,version,1) - | 2 - 342 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -27024,8 +26917,32 @@ 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3e_stress.F... Compiling integrate_kbppv3e.f... Compiling integrate_kbppv3e_new.f... +kbppv3e_stress.F:112:48: + + 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 112 | 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) +kbppv3e_stress.F:113:49: + + 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 113 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e_stress.F:342:23: + + 341 | call iwrite(2,version,1) + | 2 + 342 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... @@ -27045,6 +26962,62 @@ Compiling wvfnc_convert_restricted.F... Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... +Compiling v_wvfnc_new.F... +Compiling pspw_wannier_input.F... +Compiling pspw_wannier.F... +Compiling silvestrelli_overlap.F... +Compiling silvestrelli_minimize.F... +Compiling pspw_wannier_old.F... +Compiling silvestrelli_overlap_old.F... +Compiling pspw_wannier2.F... +Compiling silvestrelli_minimize_old.F... +wvfnc_init_input.F:244:43: + + 234 | > mt_int,1,nup)) + | 2 +...... + 244 | > mt_int,(4*nup+1),up_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:249:45: + + 234 | > mt_int,1,nup)) + | 2 +...... + 249 | > mt_int,(4*ndown+1),down_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:254:35: + + 234 | > mt_int,1,nup)) + | 2 +...... + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +v_wvfnc_new.F:60:20: + + 59 | call iwrite(6,version,1) + | 2 + 60 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_new.F:63:20: + + 59 | call iwrite(6,version,1) + | 2 +...... + 63 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_new.F:73:22: + + 61 | call dwrite(6,unita,9) + | 2 +...... + 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)). v_wvfnc_init_input.F:154:35: 144 | > mt_int,1,nup)) @@ -27053,51 +27026,98 @@ 154 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -wvfnc_ionize.F:84:19: +wvfnc_reformat.F:67:19: - 83 | call iread(5,version,1) + 66 | call iread(5,version,1) | 2 - 84 | call iread(5,ngrid,3) + 67 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: +wvfnc_reformat.F:70:19: - 83 | call iread(5,version,1) + 66 | call iread(5,version,1) | 2 ...... - 87 | call iread(5,ne,2) + 70 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: +wvfnc_reformat.F:82:20: - 101 | call iwrite(6,version,1) + 81 | call iwrite(6,version,1) | 2 - 102 | call iwrite(6,ngrid,3) + 82 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: +wvfnc_reformat.F:85:20: - 101 | call iwrite(6,version,1) + 81 | call iwrite(6,version,1) | 2 ...... - 105 | call iwrite(6,nne,2) + 85 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:128:23: +wvfnc_reformat.F:122:24: - 85 | call dread(5,unita,9) + 68 | call dread(5,unita,9) + | 2 +...... + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:123:24: + + 83 | call dwrite(6,unita2,9) + | 2 +...... + 123 | 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 pspw_translate.F... +wvfnc_expander.F:63:19: + + 62 | call iread(5,version,1) + | 2 + 63 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:66:19: + + 62 | call iread(5,version,1) + | 2 +...... + 66 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:76:20: + + 75 | call iwrite(6,version,1) + | 2 + 76 | call iwrite(6,dngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:79:20: + + 75 | call iwrite(6,version,1) + | 2 +...... + 79 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:109:23: + + 64 | call dread(5,unita,9) | 2 ...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:134:26: +wvfnc_expander.F:116:24: - 103 | call dwrite(6,unita,9) - | 2 + 77 | call dwrite(6,unita,9) + | 2 ...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 116 | 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)). wvfnc_init.F:56:57: @@ -27107,6 +27127,14 @@ 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +pspw_wannier_input.F:104:60: + + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 2 +...... + 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). wvfnc_init.F:115:20: 114 | call iwrite(6,version,1) @@ -27130,6 +27158,52 @@ 141 | 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)). +wvfnc_ionize.F:84:19: + + 83 | call iread(5,version,1) + | 2 + 84 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:87:19: + + 83 | call iread(5,version,1) + | 2 +...... + 87 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:102:20: + + 101 | call iwrite(6,version,1) + | 2 + 102 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:105:20: + + 101 | call iwrite(6,version,1) + | 2 +...... + 105 | call iwrite(6,nne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:128:23: + + 85 | call dread(5,unita,9) + | 2 +...... + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:134:26: + + 103 | call dwrite(6,unita,9) + | 2 +...... + 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)). v_wvfnc_init.F:46:59: 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) @@ -27380,162 +27454,8 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:67:19: - - 66 | call iread(5,version,1) - | 2 - 67 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:70:19: - - 66 | call iread(5,version,1) - | 2 -...... - 70 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: - - 81 | call iwrite(6,version,1) - | 2 - 82 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:85:20: - - 81 | call iwrite(6,version,1) - | 2 -...... - 85 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:122:24: - - 68 | call dread(5,unita,9) - | 2 -...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:123:24: - - 83 | call dwrite(6,unita2,9) - | 2 -...... - 123 | 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)). -wvfnc_init_input.F:244:43: - - 234 | > mt_int,1,nup)) - | 2 -...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:249:45: - - 234 | > mt_int,1,nup)) - | 2 -...... - 249 | > mt_int,(4*ndown+1),down_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:254:35: - - 234 | > mt_int,1,nup)) - | 2 -...... - 254 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -wvfnc_expander.F:63:19: - - 62 | call iread(5,version,1) - | 2 - 63 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:66:19: - - 62 | call iread(5,version,1) - | 2 -...... - 66 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:76:20: - - 75 | call iwrite(6,version,1) - | 2 - 76 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: - - 75 | call iwrite(6,version,1) - | 2 -...... - 79 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: - - 64 | call dread(5,unita,9) - | 2 -...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: - - 77 | call dwrite(6,unita,9) - | 2 -...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling v_wvfnc_new.F... -Compiling pspw_wannier_input.F... -Compiling pspw_wannier.F... -Compiling silvestrelli_overlap.F... -Compiling silvestrelli_minimize.F... -v_wvfnc_new.F:60:20: - - 59 | call iwrite(6,version,1) - | 2 - 60 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: - - 59 | call iwrite(6,version,1) - | 2 -...... - 63 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: - - 61 | call dwrite(6,unita,9) - | 2 -...... - 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_old.F... -pspw_wannier_input.F:104:60: - - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 -...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling silvestrelli_overlap_old.F... -Compiling silvestrelli_minimize_old.F... -Compiling pspw_wannier2.F... +Compiling expand_cell.F... +Compiling wvfnc_expand_cell.F... pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -27552,10 +27472,15 @@ 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... -Compiling wvfnc_expand_cell.F... Compiling band_reformat_c_wvfnc.F... +expand_cell.F:51:44: + + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 +...... + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -27603,14 +27528,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling makenodefunctions.F... -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). makenodefunctions.F:113:72: 113 | call psi_derivative_f(itype,gx,gy,gz,psir) @@ -27757,6 +27674,18 @@ Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... +cpsdv5.F:790:2: + + 790 | #warning backspace + | 1~~~~~~ +Warning: #warning backspace [-Wcpp] +Compiling psi_lmbda3.f... +Compiling fei_output.F... +Compiling dipole_motion.F... +Compiling runsocket.F... +Compiling pspw_et.F... +Compiling psi_lmbda_omp.F... +Compiling inner_loop.F... cpsd_input.F:136:54: 116 | > geometry_optimize) @@ -27765,11 +27694,54 @@ 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -cpsdv5.F:790:2: +runsocket.F:100:42: - 790 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] + 72 | call nwpw_talker_read(sock,msg,12) + | 2 +...... + 100 | call nwpw_talker_read(sock,unita,9*8) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +runsocket.F:148:43: + + 94 | call nwpw_talker_write(sock,statebuffer,12) + | 2 +...... + 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(*)). +psi_lmbda3.f:179:20: + + 126 | > tmp(s21),n, + | 2 +...... + 179 | > psi1(1,n1(ms)),2*npack1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psi_lmbda3.f:182:20: + + 129 | > tmp(sa1),n) + | 2 +...... + 182 | > psi2(1,n1(ms)),2*npack1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop.F:477:27: + + 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 2 +...... + 477 | > dcpl_mb(tmp1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop.F:538:30: + + 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + | 2 +...... + 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -27794,43 +27766,14 @@ 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 psi_lmbda3.f... -Compiling psi_lmbda_omp.F... -Compiling fei_output.F... -cpmdv5.F:354:50: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpmdv5.F:412:42: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling dipole_motion.F... -psi_lmbda3.f:179:20: - - 126 | > tmp(s21),n, - | 2 -...... - 179 | > psi1(1,n1(ms)),2*npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_lmbda3.f:182:20: +pspw_et.F:1594:41: - 129 | > tmp(sa1),n) - | 2 + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 2 ...... - 182 | > psi2(1,n1(ms)),2*npack1) - | 1 + 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 pspw_et.F... cpsdv5.F:995:19: 230 | call ycopy(60,0.0d0,0,E,1) @@ -27847,48 +27790,22 @@ 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 runsocket.F... -Compiling inner_loop.F... -runsocket.F:100:42: - - 72 | call nwpw_talker_read(sock,msg,12) - | 2 -...... - 100 | call nwpw_talker_read(sock,unita,9*8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -runsocket.F:148:43: - - 94 | call nwpw_talker_write(sock,statebuffer,12) - | 2 -...... - 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: +cpmdv5.F:354:50: - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 ...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 + 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:477:27: +cpmdv5.F:412:42: - 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 ...... - 477 | > dcpl_mb(tmp1(1)), - | 1 + 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:538:30: - - 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). 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 cpsd_input.o cpmd_input.o cpsdv5.o cpmdv5.o mmsdv1.o inner_loop_md.o mm_loop.o psi_lmbda.o psi_lmbda_sic.o psi_lmbda_paw.o psi_lmbda2.o psi_lmbda3.o psi_lmbda_omp.o fei_output.o dipole_motion.o pspw_et.o runsocket.o psi_lmbda_omp.o inner_loop.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -27900,10 +27817,17 @@ Compiling pspw_bq_gradient.F... Compiling pspw_stress.F... Compiling cgsdv5.F... -Compiling cgoptimize1.F... Compiling cgmontecarlov1.F... +Compiling cgoptimize1.F... Compiling cgmdv5.F... Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... +Compiling cgsd_energy.F... +Compiling cgsd_excited.F... +Compiling cgsd_oep_eigenvalues.F... +Compiling cgminimize.F... +Compiling cgminimizeABC.F... +Compiling cgminimize2.F... pspw_energy.F:65:51: 49 | > runme)) @@ -27920,6 +27844,8 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling bfgsminimize.F... +Compiling bfgsminimize2.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -27928,40 +27854,8 @@ 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 cgsd_noit_energy.F... -cgmdv5.F:1079:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1079 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1082:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1082 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmdv5.F:1092:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1092 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmdv5.F:1095:25: - - 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 1095 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_energy.F... +Compiling bfgsminimize3.F... +Compiling bfgsminimizeABC.F... mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -27986,39 +27880,38 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:709:25: +cgmdv5.F:1079:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 709 | > 3,dipole) + 1079 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:712:25: +cgmdv5.F:1082:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 3,cdipole) + 1082 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:724:25: +cgmdv5.F:1092:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 724 | > 9,stress) + 1092 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:727:25: +cgmdv5.F:1095:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 727 | > 6,lstress) + 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_excited.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -28051,8 +27944,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_oep_eigenvalues.F... -Compiling cgminimize.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -28077,8 +27968,39 @@ 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling cgminimize2.F... -Compiling cgminimizeABC.F... +cgsdv5.F:709:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 709 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgsdv5.F:712:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 712 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgsdv5.F:724:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 724 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgsdv5.F:727:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 727 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling bybminimize0.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -28119,11 +28041,6 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling bfgsminimize.F... -Compiling bfgsminimize2.F... -Compiling bfgsminimize3.F... -Compiling bfgsminimizeABC.F... -Compiling bybminimize0.F... Compiling bybminimize.F... Compiling bybminimize2.F... Compiling sdminimize.F... @@ -28156,11 +28073,11 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in analysis Making all in APC -Compiling analysis.F... Compiling analysis_input.F... +Compiling analysis.F... Compiling orb_pop.F... -Compiling orb_pop_aorb.F... Compiling orb_pop_kawai.F... +Compiling orb_pop_aorb.F... Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... @@ -28180,8 +28097,8 @@ 167 | > dbl_mb(b0(1)+(k-1)*6))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling pspw_atom_Efield.F... Compiling pspw_APC.F... +Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... Compiling util_sorteps.F... Compiling pspw_atom_Efield_grad.F... @@ -28730,6 +28647,8 @@ Compiling lcao_init_dn.F... Compiling lcao_new_dn.F... Compiling lcao_make_psi.F... +Compiling lcao_write_psi.F... +Compiling lcaov1.F... lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -28786,8 +28705,6 @@ 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_write_psi.F... -Compiling lcaov1.F... lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -28839,12 +28756,12 @@ Compiling integrate.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_utils.F... -Compiling chkerr.F... Compiling io_utils.F... +Compiling chkerr.F... Compiling double_factorial.f... Compiling bessel_transform.F... -Compiling paw_spher_grid.F... Compiling paw_gauss_weights.F... +Compiling paw_spher_grid.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] @@ -29027,8 +28944,8 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_comp_charge_matrix.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_ovlp -Compiling paw_overlap_matrix.F... Compiling paw_ovlp.F... +Compiling paw_overlap_matrix.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_ovlp.o paw_overlap_matrix.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a @@ -29082,8 +28999,8 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_energy_core_atom.o paw_matrix_core.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_hartree -Compiling paw_pot_hartree.F... Compiling paw_matrix_hartree.F... +Compiling paw_pot_hartree.F... Compiling paw_energy_hartree_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] @@ -29173,8 +29090,8 @@ Making all in paw_xc Compiling paw_xc.F... Compiling paw_vosko.F... -Compiling paw_gga.F... Compiling paw_dirac_x.F... +Compiling paw_gga.F... paw_xc.F:1315:72: 1315 | > rho_prime(1,1,ms)) @@ -29730,6 +29647,14 @@ 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) @@ -29746,22 +29671,14 @@ 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -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)). 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_sd.o paw_cpmd.o paw_inner_loop.o paw_inner_loop_md.o psi_marat_write.o paw_output.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in cgsd Compiling paw_energy.F... Compiling paw_noit_energy.F... -Compiling paw_stress.F... Compiling paw_gradient.F... +Compiling paw_stress.F... Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... @@ -29914,6 +29831,11 @@ Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... Compiling c_bfgsminimizeABC.F... +Compiling c_bybminimize0.F... +Compiling c_bybminimize.F... +Compiling c_bybminimize2.F... +Compiling c_sdminimize.F... +Compiling c_nominimize.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -29922,6 +29844,22 @@ 64 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +c_bybminimize2.F:318:20: + + 283 | > dbl_mb(rho_in(1)),1, + | 2 +...... + 318 | > dcpl_mb(rho_out(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_bybminimize2.F:319:20: + + 284 | > dbl_mb(rho_junk(1)),1) + | 2 +...... + 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)). band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -29946,27 +29884,6 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling c_bybminimize0.F... -Compiling c_bybminimize.F... -Compiling c_bybminimize2.F... -c_bybminimize2.F:318:20: - - 283 | > dbl_mb(rho_in(1)),1, - | 2 -...... - 318 | > dcpl_mb(rho_out(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_bybminimize2.F:319:20: - - 284 | > dbl_mb(rho_junk(1)),1) - | 2 -...... - 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 ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a @@ -30136,40 +30053,18 @@ Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... Compiling kbpp_band_ray.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_ray.F... Compiling integrate_kbpp_band_local_new.F... Compiling integrate_kbpp_band_nonlocal_new.F... +Compiling cpsp_stress_formatter_auto.F... +Compiling kbpp_band_stress.F... +Compiling integrate_kbpp_band_stress_local.F... +Compiling integrate_kbpp_band_stress_nonlocal.F... +Compiling integrate_kbpp_band_stress_ray.F... +Compiling integrate_kbpp_band_stress_local_new.F... +Compiling integrate_kbpp_band_stress_nonlocal_new.F... +Compiling HGH_band_nonlocal.F... +Compiling HGH_band_local.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -30209,8 +30104,6 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbpp_band_stress.F... -Compiling cpsp_stress_formatter_auto.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -30227,6 +30120,21 @@ 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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_stress.F:316:23: 315 | call iwrite(2,version,1) @@ -30234,13 +30142,22 @@ 316 | 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_band_stress_local.F... -Compiling integrate_kbpp_band_stress_nonlocal.F... -Compiling integrate_kbpp_band_stress_ray.F... -Compiling integrate_kbpp_band_stress_local_new.F... -Compiling integrate_kbpp_band_stress_nonlocal_new.F... -Compiling HGH_band_local.F... -Compiling HGH_band_nonlocal.F... +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 Tesseral_band.F... Compiling Spherical_band.F... Compiling hghpp_band.F... @@ -30294,7 +30211,6 @@ 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 integrate_kbpp_e_band_nonlocal.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -30343,11 +30259,7 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_e_band_nonlocal_new.F... -Compiling integrate_kbpp_e_band_local.F... -Compiling integrate_kbpp_e_band_local_new.F... -Compiling integrate_kbpp_e_band_ray.F... -Compiling kbpp_e_band_stress.F... +Compiling integrate_kbpp_e_band_nonlocal.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -30411,6 +30323,11 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling integrate_kbpp_e_band_nonlocal_new.F... +Compiling integrate_kbpp_e_band_local.F... +Compiling integrate_kbpp_e_band_local_new.F... +Compiling integrate_kbpp_e_band_ray.F... +Compiling kbpp_e_band_stress.F... Compiling integrate_kbpp_e_band_stress_local.F... Compiling integrate_kbpp_e_band_stress_local_new.F... kbpp_e_band_stress.F:117:48: @@ -30448,29 +30365,6 @@ Compiling c_wvfnc_adjust.F... Compiling c_v_wvfnc_new.F... Compiling pspw_reformat_c_wvfnc.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) @@ -30533,100 +30427,76 @@ 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_adjust.F:169:19: - - 168 | call iread(5,version,1) - | 2 - 169 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:172:19: - - 168 | call iread(5,version,1) - | 2 -...... - 172 | call iread(5,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:179:20: +c_v_wvfnc_new.F:56:20: - 178 | call iwrite(6,version,1) + 55 | call iwrite(6,version,1) | 2 - 179 | call iwrite(6,ngrid,3) + 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_wvfnc_adjust.F:182:20: +c_v_wvfnc_new.F:64:20: - 178 | call iwrite(6,version,1) + 55 | call iwrite(6,version,1) | 2 ...... - 182 | call iwrite(6,ne,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_wvfnc_adjust.F:227:22: +c_v_wvfnc_new.F:74:24: - 168 | call iread(5,version,1) - | 2 + 57 | call dwrite(6,unita,9) + | 2 ...... - 227 | call iread(3,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:230:22: + 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:188:20: - 168 | call iread(5,version,1) - | 2 -...... - 230 | call iread(3,nex,2) - | 1 + 187 | call iwrite(6,version,1) + | 2 + 188 | call iwrite(6,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:248:28: +c_wvfnc_new.F:197:20: - 170 | call dread(5,unita,9) - | 2 + 187 | call iwrite(6,version,1) + | 2 ...... - 248 | call dread(5,dcpl_mb(cfull_indx),2*nfft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_adjust.F:310:26: + 197 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:219:24: - 180 | call dwrite(6,unita,9) - | 2 + 189 | call dwrite(6,unita,9) + | 2 ...... - 310 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) - | 1 + 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_adjust.F:463:19: - - 168 | call iread(5,version,1) - | 2 -...... - 463 | call iread(4,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:466:19: +c_wvfnc_new.F:305:30: - 168 | call iread(5,version,1) - | 2 + 189 | call dwrite(6,unita,9) + | 2 ...... - 466 | call iread(4,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:419:19: + 305 | call dwrite(6,rz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:307:30: - 168 | call iread(5,version,1) - | 2 + 189 | call dwrite(6,unita,9) + | 2 ...... - 419 | call iread(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:422:19: + 307 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:309:30: - 168 | call iread(5,version,1) - | 2 + 189 | call dwrite(6,unita,9) + | 2 ...... - 422 | call iread(2,nex,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 309 | call dwrite(6,ry,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_reformat_c_wvfnc.F:53:19: 52 | call iread(5,version,1) @@ -30737,53 +30607,100 @@ 368 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:188:20: +c_wvfnc_adjust.F:169:19: - 187 | call iwrite(6,version,1) + 168 | call iread(5,version,1) + | 2 + 169 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:172:19: + + 168 | call iread(5,version,1) + | 2 +...... + 172 | call iread(5,ne0,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:179:20: + + 178 | call iwrite(6,version,1) | 2 - 188 | call iwrite(6,ngrid,3) + 179 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:197:20: +c_wvfnc_adjust.F:182:20: - 187 | call iwrite(6,version,1) + 178 | call iwrite(6,version,1) | 2 ...... - 197 | call iwrite(6,ne,2) + 182 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:219:24: +c_wvfnc_adjust.F:227:22: - 189 | call dwrite(6,unita,9) - | 2 + 168 | call iread(5,version,1) + | 2 ...... - 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** - | 1 + 227 | call iread(3,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:230:22: + + 168 | call iread(5,version,1) + | 2 +...... + 230 | call iread(3,nex,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:248:28: + + 170 | call dread(5,unita,9) + | 2 +...... + 248 | call dread(5,dcpl_mb(cfull_indx),2*nfft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:305:30: +c_wvfnc_adjust.F:310:26: - 189 | call dwrite(6,unita,9) - | 2 + 180 | call dwrite(6,unita,9) + | 2 ...... - 305 | call dwrite(6,rz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:307:30: + 310 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_adjust.F:463:19: - 189 | call dwrite(6,unita,9) - | 2 + 168 | call iread(5,version,1) + | 2 ...... - 307 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:309:30: + 463 | call iread(4,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:466:19: - 189 | call dwrite(6,unita,9) - | 2 + 168 | call iread(5,version,1) + | 2 ...... - 309 | call dwrite(6,ry,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 466 | call iread(4,ne0,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:419:19: + + 168 | call iread(5,version,1) + | 2 +...... + 419 | call iread(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_adjust.F:422:19: + + 168 | call iread(5,version,1) + | 2 +...... + 422 | call iread(2,nex,2) + | 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/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a c_wvfnc_new.o c_wvfnc_expander.o c_wvfnc_adjust.o c_v_wvfnc_new.o pspw_reformat_c_wvfnc.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a @@ -31224,6 +31141,12 @@ Compiling c_check.F... Compiling cpsi_read.F... Compiling cpsi_write.F... +Compiling crho_read.F... +Compiling crho_write.F... +Compiling cpsi_new.F... +Compiling v_cpsi_new.F... +Compiling v_cpsi_read.F... +Compiling v_cpsi_write.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -31234,6 +31157,84 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +crho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_rho_symmetrizer.F... +Compiling cpsi_printeigall.F... +crho_read.F:87:25: + + 86 | call iread(5,version,1) + | 2 + 87 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_read.F:110:56: + + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:90:22: + + 89 | call iread(5,version,1) + | 2 + 90 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:93:22: + + 89 | call iread(5,version,1) + | 2 +...... + 93 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_read.F:103:49: + + 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 102 | msglen = 3 + 103 | 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) +v_cpsi_read.F:109:49: + + 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 109 | 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) +v_cpsi_read.F:203:50: + + 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) + | 2 +...... + 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)). +v_cpsi_write.F:92:23: + + 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) +v_cpsi_write.F:101:23: + + 91 | call iwrite(6,version,1) + | 2 +...... + 101 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -31250,7 +31251,6 @@ 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 crho_read.F... cpsi_write.F:108:26: 107 | call iwrite(6,version,1) @@ -31433,29 +31433,6 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling crho_write.F... -crho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:87:25: - - 86 | call iread(5,version,1) - | 2 - 87 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:110:56: - - 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -31488,8 +31465,6 @@ 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling cpsi_new.F... -Compiling v_cpsi_new.F... c_geodesic.F:1668:72: 1668 | denergy = denergy + denergyB @@ -31599,64 +31574,6 @@ 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 v_cpsi_read.F... -v_cpsi_read.F:90:22: - - 89 | call iread(5,version,1) - | 2 - 90 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:93:22: - - 89 | call iread(5,version,1) - | 2 -...... - 93 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:103:49: - - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 102 | msglen = 3 - 103 | 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) -v_cpsi_read.F:109:49: - - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 109 | 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) -v_cpsi_read.F:203:50: - - 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) - | 2 -...... - 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) - | 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) -v_cpsi_write.F:101:23: - - 91 | call iwrite(6,version,1) - | 2 -...... - 101 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling c_rho_symmetrizer.F... -Compiling cpsi_printeigall.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -31924,8 +31841,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in dplot Compiling band_dplot_input.F... -Compiling band_dplot.F... Compiling band_dplot_iteration.F... +Compiling band_dplot.F... band_dplot_input.F:304:42: 82 | value = rtdb_put(rtdb,'band_dplot:count',mt_int,1,count) @@ -31979,8 +31896,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in analysis Making all in APC -Compiling orb_pop_borb.F... Compiling band_analysis.F... +Compiling orb_pop_borb.F... band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -32112,37 +32029,6 @@ Compiling chi_write.F... Compiling chi_new.F... Compiling chi_expander.F... -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) chi_write.F:86:23: 85 | call iwrite(6,version,1) @@ -32204,6 +32090,37 @@ 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_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 @@ -32299,23 +32216,11 @@ Compiling spssb.F... Compiling dpssb2.F... Compiling spssb2.F... +Compiling spssb3.F... Compiling dpssb3.F... -dpssb2.F:25:41: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb2.F:26:43: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 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 dpssb4.F... +Compiling spssb4.F... +Compiling dpssb5.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -32348,9 +32253,22 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssb3.F... -Compiling dpssb4.F... -Compiling spssb4.F... +dpssb2.F:25:41: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssb2.F:26:43: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 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) dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -32399,10 +32317,6 @@ 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 dpssb5.F... -Compiling spssb5.F... -Compiling dpssf.F... -Compiling spssf.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -32467,8 +32381,12 @@ 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssb5.F... +Compiling dpssf.F... +Compiling spssf.F... Compiling dpssf2.F... Compiling spssf2.F... +Compiling dpssf3.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -32485,58 +32403,6 @@ 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 dpssf3.F... -Compiling spssf3.F... -Compiling dpssf4.F... -dpssf4.F:51:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:52:41: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:53:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:54:41: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:55:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:56:41: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 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 spssf4.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -32569,7 +32435,13 @@ 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf3.F... +Compiling dpssf4.F... +Compiling spssf4.F... Compiling dpssf5.F... +Compiling drfftb.F... +Compiling srfftb.F... +Compiling drfftf.F... Compiling spssf5.F... dpssf5.F:76:43: @@ -32635,9 +32507,54 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling drfftb.F... -Compiling srfftb.F... -Compiling drfftf.F... +dpssf4.F:51:43: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:52:41: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:53:43: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:54:41: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:55:43: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf4.F:56:41: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 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 srfftf.F... Compiling drffti.F... Compiling srffti.F... @@ -32649,6 +32566,40 @@ Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... +Compiling dradb3.F... +Compiling sradb3.F... +dradb3.F:46:44: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb3.F:47:46: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 47 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb3.F:48:44: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 48 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb3.F:49:46: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 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) dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -32665,47 +32616,59 @@ 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 dradb3.F... -Compiling sradb3.F... Compiling dradb4.F... -Compiling sradb4.F... -dradb3.F:46:44: +dradb4.F:54:44: - 33 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 + 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:47:46: +dradb4.F:55:46: - 33 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 47 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 + 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:48:44: +dradb4.F:56:44: - 33 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 48 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 + 56 | ch(i*2,k,3) = wa2(i*2-1)*cr3 - wa2(i*2)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:49:46: +dradb4.F:57:46: - 33 | do i = 1, ((ido - 1)/2) + 37 | do i = 1, ((ido - 1)/2) | 2 ...... - 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 + 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb4.F:58:44: + + 37 | do i = 1, ((ido - 1)/2) + | 2 +...... + 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb4.F:59:46: + + 37 | do i = 1, ((ido - 1)/2) + | 2 +...... + 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb4.F... Compiling dradb5.F... Compiling sradb5.F... -Compiling sradbg.F... Compiling dradbg.F... -Compiling dradf2.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -32770,73 +32733,58 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:54:44: +Compiling sradbg.F... +Compiling dradf2.F... +Compiling sradf2.F... +Compiling dradf3.F... +Compiling sradf3.F... +Compiling dradf4.F... +dradf2.F:29:44: - 37 | do i = 1, ((ido - 1)/2) + 28 | do i = 1, ((ido - 1)/2) | 2 -...... - 54 | ch(i*2,k,2) = wa1(i*2-1)*cr2 - wa1(i*2)*ci2 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:55:46: +dradf2.F:30:46: - 37 | do i = 1, ((ido - 1)/2) + 28 | do i = 1, ((ido - 1)/2) | 2 -...... - 55 | ch(1+i*2,k,2) = wa1(i*2-1)*ci2 + wa1(i*2)*cr2 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:56:44: +dradf3.F:32:44: - 37 | do i = 1, ((ido - 1)/2) + 31 | do i = 1, ((ido - 1)/2) | 2 -...... - 56 | ch(i*2,k,3) = wa2(i*2-1)*cr3 - wa2(i*2)*ci3 + 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:57:46: +dradf3.F:33:46: - 37 | do i = 1, ((ido - 1)/2) + 31 | do i = 1, ((ido - 1)/2) | 2 -...... - 57 | ch(1+i*2,k,3) = wa2(i*2-1)*ci3 + wa2(i*2)*cr3 + 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 33 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:58:44: +dradf3.F:34:44: - 37 | do i = 1, ((ido - 1)/2) + 31 | do i = 1, ((ido - 1)/2) | 2 ...... - 58 | ch(i*2,k,4) = wa3(i*2-1)*cr4 - wa3(i*2)*ci4 + 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb4.F:59:46: +dradf3.F:35:46: - 37 | do i = 1, ((ido - 1)/2) + 31 | do i = 1, ((ido - 1)/2) | 2 ...... - 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) -dradf2.F:29:44: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf2.F:30:46: - - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) + 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf2.F... -Compiling dradf3.F... -Compiling sradf3.F... -Compiling dradf4.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -32886,37 +32834,8 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf4.F... Compiling dradf5.F... -dradf3.F:32:44: - - 31 | do i = 1, ((ido - 1)/2) - | 2 - 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:33:46: - - 31 | do i = 1, ((ido - 1)/2) - | 2 - 32 | dr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 33 | di2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:34:44: - - 31 | do i = 1, ((ido - 1)/2) - | 2 -...... - 34 | dr3 = wa2(i*2-1)*cc(i*2,k,3) + wa2(i*2)*cc(1+i*2,k,3) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf3.F:35:46: - - 31 | do i = 1, ((ido - 1)/2) - | 2 -...... - 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf5.F... +Compiling dradfg.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -32980,8 +32899,6 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf5.F... -Compiling dradfg.F... Compiling sradfg.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.a dcfftb.o scfftb.o dcfftf.o scfftf.o dcffti.o scffti.o dcftb1.o scftb1.o dcftf1.o scftf1.o dcfti1.o scfti1.o dpssb.o spssb.o dpssb2.o spssb2.o dpssb3.o spssb3.o dpssb4.o spssb4.o dpssb5.o spssb5.o dpssf.o spssf.o dpssf2.o spssf2.o dpssf3.o spssf3.o dpssf4.o spssf4.o dpssf5.o spssf5.o drfftb.o srfftb.o drfftf.o srfftf.o drffti.o srffti.o drftb1.o srftb1.o drftf1.o srftf1.o drfti1.o srfti1.o dradb2.o sradb2.o dradb3.o sradb3.o dradb4.o sradb4.o dradb5.o sradb5.o dradbg.o sradbg.o dradf2.o sradf2.o dradf3.o sradf3.o dradf4.o sradf4.o dradf5.o sradf5.o dradfg.o sradfg.o @@ -33032,8 +32949,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpython.a Making libraries in analyz Compiling ana_angle.F... -Compiling ana_bond.F... Compiling ana_atrad.F... +Compiling ana_bond.F... Compiling ana_chgdst.F... Compiling ana_data.F... Compiling ana_define.F... @@ -33047,8 +32964,24 @@ Compiling ana_inirms.F... Compiling ana_initx.F... Compiling ana_input.F... -Compiling ana_pltgrd.F... Compiling ana_rama.F... +Compiling ana_pltgrd.F... +Compiling ana_rdhdr.F... +Compiling ana_rdf.F... +Compiling ana_rdfram.F... +Compiling ana_rdref.F... +Compiling ana_rdtop.F... +Compiling ana_report.F... +Compiling ana_rmsdev.F... +Compiling ana_rtdbin.F... +Compiling ana_select.F... +ana_rdfram.F:194:29: + + 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -33064,10 +32997,6 @@ 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_rdhdr.F... -Compiling ana_rdf.F... -Compiling ana_rdfram.F... -Compiling ana_rdref.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -33076,8 +33005,6 @@ 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_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) @@ -33086,18 +33013,13 @@ 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)). -ana_rdfram.F:194:29: - - 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling ana_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... +Compiling ana_wtfram.F... +Compiling ana_wthdr.F... +Compiling ana_wrtpdb.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -33105,11 +33027,6 @@ 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... Compiling ana_wrtxyz.F... Compiling ana_xaver.F... Compiling ana_covar.F... @@ -33333,6 +33250,11 @@ Compiling cf_rdgeom.F... Compiling cf_shake.F... Compiling cf_grid.F... +Compiling cf_rdtop.F... +Compiling cf_uhop.F... +Compiling pme_init.F... +Compiling pme_fft.F... +Compiling pme_grid.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) @@ -33341,7 +33263,6 @@ 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_rdtop.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -33358,34 +33279,6 @@ 472 | call ga_brdcst(mcf_69,iffld,numbi,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling cf_uhop.F... -cf_init.F:520:28: - - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 - 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) - 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -cf_init.F:267:28: - - 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_init.F:335:28: - - 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling pme_init.F... -Compiling pme_fft.F... -Compiling pme_grid.F... pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) @@ -33418,6 +33311,30 @@ 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +cf_init.F:520:28: + + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 + 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) + 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +cf_init.F:267:28: + + 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +...... + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +cf_init.F:335:28: + + 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +...... + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -33735,8 +33652,8 @@ Making libraries in drdy Compiling atsym.F... Compiling drdy.F... -Compiling Input_for_drdy.F... Compiling drdy_input.F... +Compiling Input_for_drdy.F... Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... @@ -33744,27 +33661,27 @@ Compiling rstat.F... Compiling rpath.F... Compiling rgeom.F... -drdy_input.F:113:55: - - 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) - | 2 -...... - 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 rgsad.F... Compiling rphwrt.F... -Compiling drdy_sort.F... Compiling react.F... +Compiling drdy_sort.F... Compiling potset_nwchem.F... Compiling trans.F... Compiling tranf.F... -Compiling rotx.F... Compiling drdy_center.F... +Compiling rotx.F... Compiling moiten.F... Compiling pot2.F... Compiling rotmat.F... Compiling rotg.F... +drdy_input.F:113:55: + + 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) + | 2 +...... + 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 rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... @@ -33788,6 +33705,10 @@ Compiling projct.F... Compiling pythag.F... Compiling getstr.F... +Compiling io.F... +Compiling sumout.F... +Compiling wfiles.F... +Compiling nwc_gen.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -33796,10 +33717,6 @@ 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 sumout.F... -Compiling io.F... -Compiling wfiles.F... -Compiling nwc_gen.F... nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -33821,8 +33738,8 @@ ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdrdy.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdrdy.a Making libraries in vscf -Compiling vscf.F... Compiling vscf_input.F... +Compiling vscf.F... vscf_input.F:75:55: 43 | if (.not. rtdb_put(rtdb,'vscf:ngrid',mt_int,1,ngrid)) @@ -33895,6 +33812,37 @@ Compiling qmmm_main.F... Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... +Compiling qmmm_esp.F... +Compiling qmmm_cons.F... +Compiling qmmm_geom.F... +Compiling qmmm_bq_data.F... +Compiling task_qmmm_optimize.F... +Compiling task_qmmm_dynamics.F... +Compiling qmmm_output.F... +Compiling mm_utils.F... +Compiling qmmm_input.F... +Compiling qmmm_pes.F... +qmmm_input.F:550:44: + + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 +...... + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +qmmm_input.F:627:28: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +...... + 831 | 998 call errquit(pname//'no token found '//token,0, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(4)). +qmmm_input.F:627:72: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -33916,8 +33864,6 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -Compiling qmmm_esp.F... -Compiling qmmm_cons.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -33926,41 +33872,25 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling qmmm_geom.F... -task_qmmm_gradient.F:283:50: - - 126 | $ numerical)) numerical = .false. - | 2 -...... - 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_qmmm_gradient.F:817:25: - - 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) - | 2 -...... - 817 | > mt_int,nact,int_mb(i_cons))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling qmmm_bq_data.F... -qmmm_check_forces.F:100:56: +Compiling qmmm_property.F... +qmmm_pes.F:112:28: - 47 | > mt_int,1,nregion)) - | 2 + 104 | + 1,ncycles)) + | 2 ...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) - | 1 + 112 | + 2,rb)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -task_qmmm_gradient.F:389:20: +Compiling task_qmmm_fep.F... +qmmm_output.F:70:43: - 189 | call dfill(3*nfg,0,dbl_mb(i_g),1) - | 2 + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 ...... - 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 task_qmmm_optimize.F... + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling task_qmmm_abc.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -33982,9 +33912,14 @@ 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 task_qmmm_dynamics.F... -Compiling qmmm_output.F... -Compiling mm_utils.F... +qmmm_check_forces.F:100:56: + + 47 | > mt_int,1,nregion)) + | 2 +...... + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -34001,57 +33936,62 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -qmmm_output.F:70:43: +task_qmmm_gradient.F:283:50: - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 + 126 | $ numerical)) numerical = .false. + | 2 ...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -task_qmmm_energy.F:1051:32: + 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_qmmm_gradient.F:817:25: - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) | 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: + 817 | > mt_int,nact,int_mb(i_cons))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +task_qmmm_gradient.F:389:20: - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 + 189 | call dfill(3*nfg,0,dbl_mb(i_g),1) + | 2 ...... - 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_input.F... -qmmm_cons.F:230:28: + 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)). +task_qmmm_fep.F:1000:58: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 ...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling qmmm_pes.F... -qmmm_esp.F:182:36: + 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +task_qmmm_fep.F:326:56: - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 + 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 ...... - 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -qmmm_esp.F:605:34: + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_fep.F:60:32: - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 + 60 | > mt_int,1,nregion)) + | 1 ...... - 605 | > mt_dbl,n,dbl_mb(i_epot))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling qmmm_property.F... + 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_qmmm_fep.F:147:56: + + 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 +...... + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -34234,108 +34174,51 @@ 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_input.F:550:44: - - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 -...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -qmmm_input.F:627:28: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -...... - 831 | 998 call errquit(pname//'no token found '//token,0, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(4)). -qmmm_input.F:627:72: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling task_qmmm_fep.F... -qmmm_pes.F:112:28: +qmmm_cons.F:230:28: - 104 | + 1,ncycles)) - | 2 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling task_qmmm_abc.F... -qmmm_geom.F:703:28: - - 703 | > 0, + 230 | + mt_int,nr,int_mb(i_ires))) | 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: +qmmm_esp.F:182:36: - 268 | call ga_brdcst(msg_qmmm_misc, ofile, - | 1 + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 ...... - 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: + 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +qmmm_esp.F:605:34: - 243 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) - | 2 + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 ...... - 1052 | + 3*n,dbl_mb(i_gt))) - | 1 + 605 | > mt_dbl,n,dbl_mb(i_epot))) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -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_fep.F:1000:58: - - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -...... - 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -task_qmmm_fep.F:326:56: +task_qmmm_energy.F:1051:32: - 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 ...... - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_fep.F:60:32: - - 60 | > mt_int,1,nregion)) + 1051 | > mt_int,1,nregion)) | 1 -...... - 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_qmmm_fep.F:147:56: +task_qmmm_energy.F:604:54: - 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 ...... - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 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)). task_qmmm_abc.F:355:34: 250 | > mt_dbl,1,eref)) then @@ -34360,6 +34243,40 @@ 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)). +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,'+') @@ -34404,18 +34321,20 @@ Compiling qmd_start.F... Compiling task_qmd.F... Compiling qmd_nucl_dt2.F... -Compiling qmd_gradient.F... Compiling qmd_nucl_dt.F... +Compiling qmd_gradient.F... Compiling qmd_geom_store.F... Compiling qmd_thermostat.F... -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)). +Compiling qmd_kinetic.F... +Compiling qmd_write_trj.F... +Compiling qmd_write_rst.F... +Compiling qmd_ran1.F... +Compiling qmd_gasdev.F... +Compiling qmd_randomize.F... +Compiling qmd_nucl_pos.F... +Compiling qmd_read_rst.F... +Compiling qmd_nucl_vel.F... +Compiling qmd_gamdev.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34431,14 +34350,6 @@ 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_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34462,30 +34373,6 @@ 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -qmd_input.F:67:55: - - 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) - | 2 -...... - 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -qmd_input.F:406:52: - - 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then - | 2 -...... - 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)). -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, @@ -34516,6 +34403,8 @@ 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_sumno.F... +Compiling qmd_fix_momentum.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34546,9 +34435,22 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_kinetic.F... -Compiling qmd_write_trj.F... -Compiling qmd_write_rst.F... +Compiling qmd_freeze_inactive.F... +Compiling qmd_cavity.F... +Compiling qmd_energy.F... +Compiling qmd_coup.F... +Compiling qmd_move_civecs.F... +Compiling qmd_elec_prop.F... +Compiling qmd_tddft_enmo.F... +Compiling qmd_tdks_enmo.F... +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, @@ -34564,9 +34466,14 @@ 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] -Compiling qmd_ran1.F... -Compiling qmd_gasdev.F... -Compiling qmd_randomize.F... +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, @@ -34597,8 +34504,7 @@ 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_namd_init.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34614,6 +34520,31 @@ 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_input.F:67:55: + + 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) + | 2 +...... + 67 | if (.not.rtdb_put(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +qmd_input.F:406:52: + + 400 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) then + | 2 +...... + 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)). +qmd_init.F:86:55: + + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34629,7 +34560,6 @@ 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_read_rst.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34690,6 +34620,9 @@ 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_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, @@ -34715,20 +34648,17 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_property.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_gamdev.F... -Compiling qmd_sumno.F... -Compiling qmd_fix_momentum.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_freeze_inactive.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34739,8 +34669,6 @@ 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_cavity.F... -Compiling qmd_energy.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34756,7 +34684,6 @@ 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_coup.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34772,10 +34699,6 @@ 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_move_civecs.F... -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, @@ -34791,7 +34714,22 @@ 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_init.F... +qmd_tdks_enmo.F:302:49: + + 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) + | 2 +...... + 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +qmd_tdks_enmo.F:43:51: + + 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) + | 1 +...... + 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34837,24 +34775,22 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_namd_input.F... -Compiling qmd_set_den.F... -qmd_tdks_enmo.F:302:49: +qmd_namd_init.F:72:49: - 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) - | 2 + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 ...... - 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -qmd_tdks_enmo.F:43:51: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +qmd_namd_input.F:46:52: - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) - | 1 + 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 ...... - 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). + 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34870,6 +34806,14 @@ 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_tddft_enmo.F:70:50: + + 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) + | 1 +...... + 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34885,7 +34829,7 @@ 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_coords_vels.F... +Compiling qmd_ext.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34901,14 +34845,6 @@ 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_tddft_enmo.F:70:50: - - 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) - | 1 -...... - 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34924,14 +34860,6 @@ 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_namd_init.F:72:49: - - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34947,14 +34875,6 @@ 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_namd_input.F:46:52: - - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34970,8 +34890,6 @@ 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_civecs_read.F... -Compiling qmd_property.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -35032,7 +34950,6 @@ 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_ext.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -35061,9 +34978,9 @@ Compiling et_2e.F... Compiling et_movecs_read.F... Compiling et_vectors_inp.F... -Compiling et_fock.F... Compiling et_dens_prod.F... Compiling et_omega2_mult.F... +Compiling et_fock.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -35290,6 +35207,25 @@ 890 | if (.not.rtdb_put(rtdb,'tce:qrot',mt_dbl,anumrot,arot)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_tile.F... +Compiling tce_ao1e.F... +Compiling tce_mo1e.F... +Compiling tce_filename.F... +Compiling tce_ao2e.F... +Compiling createfile.F... +Compiling deletefile.F... +Compiling reconcilefile.F... +Compiling gatodra.F... +Compiling dratoga.F... +Compiling gatoeaf.F... +Compiling put_block.F... +Compiling get_block.F... +Compiling add_block.F... +Compiling tce_tidy.F... +Compiling sf_test.F... +Compiling hbar.F... +Compiling tce_mo2e.F... +Compiling tce_mo1e_offset.F... tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35306,16 +35242,12 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling tce_tile.F... -Compiling tce_ao1e.F... -Compiling tce_mo1e.F... -Compiling tce_ao2e.F... -Compiling tce_filename.F... -Compiling createfile.F... -Compiling deletefile.F... -Compiling reconcilefile.F... -Compiling dratoga.F... -Compiling gatodra.F... +Compiling tce_mo2e_offset.F... +Compiling tce_e_offset.F... +Compiling tce_guess_t1.F... +Compiling tce_guess_t2.F... +Compiling tce_zero.F... +Compiling tce_print_x1.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -35324,21 +35256,6 @@ 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)). -Compiling gatoeaf.F... -Compiling get_block.F... -Compiling put_block.F... -Compiling add_block.F... -Compiling tce_tidy.F... -Compiling sf_test.F... -Compiling hbar.F... -Compiling tce_mo2e.F... -Compiling tce_mo1e_offset.F... -Compiling tce_mo2e_offset.F... -Compiling tce_e_offset.F... -Compiling tce_guess_t1.F... -Compiling tce_guess_t2.F... -Compiling tce_zero.F... -Compiling tce_print_x1.F... Compiling tce_print_x2.F... Compiling tce_residual_t1.F... Compiling tce_residual_t2.F... @@ -35347,8 +35264,8 @@ Compiling ma_pack.F... Compiling sf_print.F... Compiling ma_print_compact.F... -Compiling ma_scale.F... Compiling copyfile.F... +Compiling ma_scale.F... Compiling ddotfile.F... Compiling daxfile.F... Compiling daxpyfile.F... @@ -35360,7 +35277,6 @@ Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... -Compiling tce_eom_init.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -35369,6 +35285,7 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... @@ -35384,20 +35301,23 @@ Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... +Making all in diis Compiling tce_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... -Making all in diis Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... -Compiling tce_cholesky.F... Compiling tce_x3a_offset.F... +Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... +Compiling e2_offset_2_offset.F... +Compiling get_block_ind.F... +Compiling get_block_ind_sf.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35406,9 +35326,6 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling e2_offset_2_offset.F... -Compiling get_block_ind.F... -Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... @@ -35437,7 +35354,7 @@ Compiling tce_multipole_create.F... Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... -Compiling tce_diis.F... +Compiling tce_fock_destroy.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35446,78 +35363,79 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... Compiling tce_create_x1.F... -Compiling tce_diis_init.F... Compiling tce_create_x2.F... Compiling tce_create_x3.F... Compiling tce_create_x4.F... -Compiling tce_diis_switch.F... Compiling tce_create_y1.F... -Compiling tce_diis_tidy.F... Compiling tce_create_y2.F... Compiling tce_create_y3.F... Compiling tce_create_y4.F... -Compiling tce_jacobi_t1.F... Compiling tce_clone_x1.F... Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... -Compiling tce_jacobi_t2.F... Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... Compiling tce_clone_y2.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... +Compiling tce_diis.F... Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... -Compiling tce_jacobi_t3.F... Compiling tce_t4_offset_new.F... Compiling tce_x1_offset_new.F... Compiling tce_x2_offset_new.F... Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... Compiling tce_y1_offset_new.F... +Compiling tce_diis_init.F... Compiling tce_y2_offset_new.F... +Compiling tce_diis_switch.F... Compiling tce_y3_offset_new.F... -Compiling tce_jacobi_t4.F... +Compiling tce_diis_tidy.F... Compiling tce_y4_offset_new.F... +Compiling tce_jacobi_t1.F... Compiling tce_ccsd_driver.F... +Compiling tce_jacobi_t2.F... Compiling tce_ccsdt_driver.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... -Compiling tce_jacobi_l1.F... Compiling tce_ccsd_lambda_driver.F... Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsdtq_lambda_driver.F... Compiling tce_ccsd_response_driver.F... +Compiling tce_jacobi_t3.F... Compiling tce_ccsdt_response_driver.F... Compiling tce_ccsdtq_response_driver.F... -Compiling tce_jacobi_l2.F... Compiling tce_ccsd_symm_polar.F... +Compiling tce_jacobi_t4.F... Compiling tce_ccsdt_symm_polar.F... -Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l1.F... Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_jacobi_l4.F... Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... Compiling tce_ao2e_new.F... -Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_l2.F... Compiling tce_mo2e_new.F... +Compiling tce_jacobi_l3.F... Compiling tce_tile_new.F... Compiling tce_init_new.F... +Compiling tce_jacobi_l4.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... +Compiling tce_ao2e_disk.F... +Compiling tce_jacobi_x1.F... +Compiling tce_mo2e_disk.F... Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -35558,7 +35476,6 @@ 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_jacobi_x4.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -35567,28 +35484,23 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_ao2e_disk.F... -Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... +Compiling tce_jacobi_x3.F... +Compiling tce_jacobi_x4.F... Compiling tce_jacobi_y1.F... Compiling tce_jacobi_y2.F... +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling tce_jacobi_y3.F... Compiling tce_jacobi_y4.F... Compiling tce_jacobi_t3a.F... -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_mo2e_incore_2eorb_split.F... Compiling tce_jacobi_x3a.F... Compiling t2_2_y2.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling tce_mo2e_offset_intorb_hybrid.F... Compiling tce_mo2e_2emet3.F... Compiling tce_mo2e_2emet3_n5.F... Compiling tce_mo2e_2emet4.F... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a -Making all in diis2 Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... @@ -35596,15 +35508,9 @@ Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... -Compiling tce_diis2.F... Compiling tce_dgeev.F... Compiling tce_schmidt.F... -Compiling tce_jacobi_tr1.F... Compiling tensor_read_write.F... -Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_tr3.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -35621,16 +35527,13 @@ 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_jacobi_tr4.F... +Compiling tce_diis_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... -Compiling tce_jacobi_lr1.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... Compiling new_ga4ind_N5.F... Compiling new4ind_N5_osu.F... -Compiling tce_jacobi_lr4.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_eom_xguess.F... @@ -35642,6 +35545,20 @@ | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o +ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a +Making all in diis2 +Compiling tce_diis2.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_jacobi_lr4.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 @@ -35656,6 +35573,17 @@ Compiling ccsd_2pdm_hhhh_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... Compiling ccsd_2pdm_hhpp_mo.F... +Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... +Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_2pdm_pphh_mo.F... +Compiling ccsd_2pdm_pphp_mo.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 zvec_x_a_c_a.F... +Compiling zvec_x_a_c_b.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35672,17 +35600,6 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ccsd_2pdm_hphh_mo.F... -Compiling ccsd_2pdm_hphp_mo.F... -Compiling ccsd_2pdm_hppp_mo.F... -Compiling ccsd_2pdm_pphh_mo.F... -Compiling ccsd_2pdm_pphp_mo.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 zvec_x_a_c_a.F... -Compiling zvec_x_a_c_b.F... Compiling zvec_x_a_d.F... Compiling zvec_x_a_e_a.F... Compiling zvec_x_a_e_b.F... @@ -35780,6 +35697,13 @@ Compiling btrans2.F... Compiling eomccsd_energy.F... Compiling eomccsd_left.F... +Compiling eomccsd_gradients.F... +Compiling eomccsd_1pdm_hh_mo.F... +Compiling eomccsd_1pdm_pp_mo.F... +Compiling tce_eomccsd_1prdm.F... +Compiling eomccsd_2pdm_hhhh_mo.F... +Compiling eomccsd_2pdm_hhhp_mo.F... +Compiling eomccsd_2pdm_hhpp_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -35788,13 +35712,6 @@ 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 eomccsd_gradients.F... -Compiling eomccsd_1pdm_hh_mo.F... -Compiling eomccsd_1pdm_pp_mo.F... -Compiling tce_eomccsd_1prdm.F... -Compiling eomccsd_2pdm_hhhh_mo.F... -Compiling eomccsd_2pdm_hhhp_mo.F... -Compiling eomccsd_2pdm_hhpp_mo.F... Compiling eomccsd_2pdm_hphh_mo.F... Compiling eomccsd_2pdm_hphp_mo.F... Compiling eomccsd_2pdm_hppp_mo.F... @@ -35820,10 +35737,10 @@ Compiling cc2_t2.F... Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... -Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_hp.F... -Compiling icsd_t1.F... +Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_pp.F... +Compiling icsd_t1.F... Compiling icsd_t2.F... Compiling ccsd_kernels.F... Compiling ccsd_t2_8.F... @@ -35875,11 +35792,21 @@ Compiling lambda_ccsd_t.F... Compiling lambda_ccsd_t_left.F... Compiling ccsd_t_doubles_l.F... -Compiling ccsd2_t.F... Compiling ccsd_t_singles_l.F... +Compiling ccsd2_t.F... Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... Compiling ccsd2_q_left.F... +Compiling ccsd2_q_right.F... +Compiling ccsdt2_q.F... +Compiling ccsdt2_q_left.F... +Compiling ccsdt2_q_right.F... +Compiling cr_ccsd_t_D.F... +Compiling cr_ccsd_t_E.F... +Compiling cr_ccsd_t_N.F... +Compiling lr_ccsd_tq.F... +Compiling cr_qcisd_t.F... +Compiling m2_dot_m1t1.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -35890,7 +35817,17 @@ 32 | integer k_right,l_right | ^ note: 'k_right' declared here -Compiling ccsd2_q_right.F... +ccsdt2_q.F:77:72: + + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +ccsdt2_q.F:42:21: + + 42 | integer k_right,l_right + | ^ +note: 'k_right' declared here +Compiling ccsd_t_restart.F... ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -35911,6 +35848,22 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here +ccsd_t_restart.F:82:21: + + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +ccsd_t_restart.F:87:23: + + 62 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 87 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -35921,21 +35874,6 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsdt2_q.F... -Compiling ccsdt2_q_left.F... -Compiling ccsdt2_q_right.F... -ccsdt2_q.F:77:72: - - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:42:21: - - 42 | integer k_right,l_right - | ^ -note: 'k_right' declared here -Compiling cr_ccsd_t_D.F... -Compiling cr_ccsd_t_E.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -35946,29 +35884,14 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling cr_ccsd_t_N.F... -Compiling lr_ccsd_tq.F... -Compiling cr_qcisd_t.F... -Compiling m2_dot_m1t1.F... -Compiling ccsd_t_restart.F... -ccsd_t_restart.F:82:21: - - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -ccsd_t_restart.F:87:23: - - 62 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 87 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling ccsd_t_6dts.F... Compiling ccsd_t_singles_l_6dts.F... +Compiling ccsd_t_doubles_l_6dts.F... +Compiling ccsd_t_dts_kernels_omp.F... +Compiling ccsd_t_transpose.F... +Compiling offl_ccsd_t_doubles_l.F... +Compiling ccsd_t_kernels_omp.F... +Compiling tce_hashnsort.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) @@ -35989,12 +35912,6 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here -Compiling ccsd_t_doubles_l_6dts.F... -Compiling ccsd_t_dts_kernels_omp.F... -Compiling ccsd_t_transpose.F... -Compiling offl_ccsd_t_doubles_l.F... -Compiling ccsd_t_kernels_omp.F... -Compiling tce_hashnsort.F... Compiling ccsd_t_pstat.F... Compiling ccsd_t_dot.F... Compiling ccsd_t_neword.F... @@ -36014,6 +35931,15 @@ Compiling cr_s_m3.F... Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1.F... +Compiling cr_eomccsd_t_n2_1_1.F... +Compiling offset_cr_eomccsd_t_n2_1_1.F... +Compiling cr_eomccsd_t_n2_1_1_1.F... +Compiling offset_cr_eomccsd_t_n2_1_1_1.F... +Compiling cr_eomccsd_t_n2_1_1_2.F... +Compiling cr_eomccsd_t_n2_1_1_2_1.F... +Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... +Compiling cr_eomccsd_t_n2_1_1_2_2.F... +Compiling cr_eomccsd_t_n2_1_1_3.F... cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -36034,6 +35960,12 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here +Compiling cr_eomccsd_t_n2_1_2.F... +Compiling cr_eomccsd_t_n2_1_3.F... +Compiling cr_eomccsd_t_n2_1_3_1.F... +Compiling offset_cr_eomccsd_t_n2_1_3_1.F... +Compiling cr_eomccsd_t_n2_1_3_2.F... +Compiling cr_eomccsd_t_n2_1_3_2_1.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) @@ -36054,21 +35986,6 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling cr_eomccsd_t_n2_1_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1.F... -Compiling cr_eomccsd_t_n2_1_1_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1_1.F... -Compiling cr_eomccsd_t_n2_1_1_2.F... -Compiling cr_eomccsd_t_n2_1_1_2_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... -Compiling cr_eomccsd_t_n2_1_1_2_2.F... -Compiling cr_eomccsd_t_n2_1_1_3.F... -Compiling cr_eomccsd_t_n2_1_2.F... -Compiling cr_eomccsd_t_n2_1_3.F... -Compiling cr_eomccsd_t_n2_1_3_1.F... -Compiling offset_cr_eomccsd_t_n2_1_3_1.F... -Compiling cr_eomccsd_t_n2_1_3_2.F... -Compiling cr_eomccsd_t_n2_1_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... Compiling cr_eomccsd_t_n2_1_3_3.F... Compiling cr_eomccsd_t_n2_1_4.F... @@ -36084,8 +36001,8 @@ Compiling cr_eomccsd_t_n2_1_7_1.F... Compiling offset_cr_eomccsd_t_n2_1_7_1.F... Compiling cr_eomccsd_t_n2_1_7_2.F... -Compiling cr_eomccsd_t_n2_1_8_1.F... Compiling cr_eomccsd_t_n2_1_8.F... +Compiling cr_eomccsd_t_n2_1_8_1.F... Compiling offset_cr_eomccsd_t_n2_1_8_1.F... Compiling cr_eomccsd_t_n2_1_8_2.F... Compiling cr_eomccsd_t_n2_1_9.F... @@ -36148,8 +36065,8 @@ Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling offset_cr_eomccsd_t_n2_5_4_1.F... Compiling cr_eomccsd_t_n2_5_4_2.F... -Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5.F... +Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... @@ -36223,84 +36140,84 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:22: +emb2.F:83:22: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:19: +emb2.F:81:19: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^ note: 'k_den' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:20: +emb2.F:129:20: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:25: +emb2.F:131:25: - 128 | integer l_c1v,k_c1v + 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: +emb1.F:81:22: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:19: +emb1.F:79:19: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^ note: 'k_den' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:20: +emb1.F:126:20: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:25: +emb1.F:128:25: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock @@ -36339,8 +36256,8 @@ Compiling ccsdt3_t3.F... Compiling eomccsdt1_x3.F... Compiling eomcc3_x3.F... -Compiling cc3_lambda3.F... Compiling eomccsdt3_x3.F... +Compiling cc3_lambda3.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 cc3_t3.o ccsdt1b_t3.o ccsdt2_t3.o ccsdt3_t3.o eomccsdt1_x3.o eomcc3_x3.o eomccsdt3_x3.o cc3_lambda3.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a @@ -36351,13 +36268,13 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a mbpt1_t1.o mbpt1_t2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in mbpt2 +Compiling mbpt2_e.F... Compiling mbpt2_t1.F... Compiling mbpt2_t2.F... -Compiling mbpt2_e.F... -Compiling mbpt2_t3.F... Compiling mbpt2_t2_b.F... -Compiling mbpt2_t2_sd.F... +Compiling mbpt2_t3.F... Compiling mbpt2_t1_sd.F... +Compiling mbpt2_t2_sd.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 mbpt2_e.o mbpt2_t1.o mbpt2_t2.o mbpt2_t2_b.o mbpt2_t3.o mbpt2_t1_sd.o mbpt2_t2_sd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a @@ -36402,9 +36319,9 @@ Making all in cisdtq Compiling cisdtq_e.F... Compiling cisdtq_c1.F... -Compiling cisdtq_c4.F... Compiling cisdtq_c2.F... Compiling cisdtq_c3.F... +Compiling cisdtq_c4.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 cisdtq_e.o cisdtq_c1.o cisdtq_c2.o cisdtq_c3.o cisdtq_c4.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a @@ -36514,8 +36431,8 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ucc4_e_new.o ucc4_t1_new.o ucc4_t2.o ucc4_t2_t2_v_t.o ucc4_t3.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in eaccsd -Compiling eaccsd_x2.F... Compiling eaccsd_x1.F... +Compiling eaccsd_x2.F... Compiling tce_print_eax1.F... Compiling tce_print_eax2.F... Compiling tce_eax1_offset.F... @@ -36748,8 +36665,8 @@ Compiling ccsdt_lambda1_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_1.F... Compiling ccsdt_lambda1_2_2.F... -Compiling OFFSET_ccsdt_lambda1_2_2_1.F... Compiling ccsdt_lambda1_2_2_1.F... +Compiling OFFSET_ccsdt_lambda1_2_2_1.F... Compiling ccsdt_lambda1_2_2_2.F... Compiling ccsdt_lambda1_2_3.F... Compiling ccsdt_lambda1_2_4.F... @@ -36776,8 +36693,8 @@ Compiling ccsdt_lambda1_5_3.F... Compiling ccsdt_lambda1_5_3_1.F... Compiling OFFSET_ccsdt_lambda1_5_3_1.F... -Compiling ccsdt_lambda1_5_4.F... Compiling ccsdt_lambda1_5_3_2.F... +Compiling ccsdt_lambda1_5_4.F... Compiling ccsdt_lambda1_5_5.F... Compiling ccsdt_lambda1_5_5_1.F... Compiling OFFSET_ccsdt_lambda1_5_5_1.F... @@ -36887,8 +36804,8 @@ Compiling ccsdt_lambda1_8_13_1.F... Compiling OFFSET_ccsdt_lambda1_8_13_1.F... Compiling ccsdt_lambda1_8_13_2.F... -Compiling ccsdt_lambda1_8_14.F... Compiling ccsdt_lambda1_8_13_3.F... +Compiling ccsdt_lambda1_8_14.F... Compiling ccsdt_lambda1_8_14_1.F... Compiling OFFSET_ccsdt_lambda1_8_14_1.F... Compiling ccsdt_lambda1_8_14_2.F... @@ -36924,8 +36841,8 @@ Compiling ccsdt_lambda1_11_3.F... Compiling ccsdt_lambda1_12.F... Compiling ccsdt_lambda1_12_1.F... -Compiling ccsdt_lambda1_12_2.F... Compiling OFFSET_ccsdt_lambda1_12_1.F... +Compiling ccsdt_lambda1_12_2.F... Compiling ccsdt_lambda1_12_3.F... Compiling ccsdt_lambda1_13.F... Compiling ccsdt_lambda1_13_1.F... @@ -37105,8 +37022,8 @@ Compiling OFFSET_ccsdt_lambda2_10_5_1.F... Compiling ccsdt_lambda2_10_5_2.F... Compiling ccsdt_lambda2_10_6.F... -Compiling ccsdt_lambda2_10_8.F... Compiling ccsdt_lambda2_10_7.F... +Compiling ccsdt_lambda2_10_8.F... Compiling ccsdt_lambda2_11.F... Compiling ccsdt_lambda2_11_1.F... Compiling OFFSET_ccsdt_lambda2_11_1.F... @@ -37118,8 +37035,8 @@ Compiling OFFSET_ccsdt_lambda2_11_2_2_1.F... Compiling ccsdt_lambda2_11_2_2_2.F... Compiling ccsdt_lambda2_11_2_3.F... -Compiling ccsdt_lambda2_11_3_1.F... Compiling ccsdt_lambda2_11_3.F... +Compiling ccsdt_lambda2_11_3_1.F... Compiling OFFSET_ccsdt_lambda2_11_3_1.F... Compiling ccsdt_lambda2_11_3_2.F... Compiling ccsdt_lambda2_11_4.F... @@ -37690,11 +37607,11 @@ Making all in ccsd_yr Compiling ccsd_y_o1.F... Compiling ccsd_y_o2.F... -Compiling ccsd_yr2.F... Compiling ccsd_yr1.F... +Compiling ccsd_yr2.F... Compiling ccsd_y_tr1.F... -Compiling alpha_2_yr.F... Compiling ccsd_y_tr2.F... +Compiling alpha_2_yr.F... Compiling ccsd_lr_d1_hh.F... Compiling ccsd_lr_d1_ph.F... Compiling ccsd_lr_d1_hp.F... @@ -37741,6 +37658,16 @@ Compiling tce_mrcc_mo2e.F... Compiling tce_mrcc_ao2e.F... Compiling tce_subnxtask.F... +Compiling tce_mrcc_sublock.c... +Compiling eaf_mrcc.F... +Compiling tce_t3ac_offset.F... +Compiling tce_t4ac_offset.F... +Compiling tce_mrcc_refs_sym.F... +Compiling tce_mrcc_force_orben.F... +Compiling tce_mrcc_diis_init.F... +Compiling tce_mrcc_heff.F... +Compiling tce_mrcc_diis.F... +Compiling tce_mrcc_jacobi_t1.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -37749,11 +37676,11 @@ 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 tce_mrcc_sublock.c... -Compiling eaf_mrcc.F... -Compiling tce_t3ac_offset.F... -Compiling tce_t4ac_offset.F... -Compiling tce_mrcc_refs_sym.F... +Compiling tce_mrcc_jacobi_t2.F... +Compiling tce_mrcc_gacp.F... +Compiling tce_mrcc_daxfile.F... +Compiling tce_mrcc_diis_tidy.F... +Compiling tce_jacobi_sub_t1.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -37775,20 +37702,13 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_mrcc_force_orben.F... -Compiling tce_mrcc_diis_init.F... -Compiling tce_mrcc_heff.F... -Compiling tce_mrcc_diis.F... -Compiling tce_mrcc_jacobi_t1.F... -Compiling tce_mrcc_jacobi_t2.F... -Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... -Compiling tce_mrcc_diis_tidy.F... -Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... +Compiling tce_mrcc_mul_1.F... +Compiling tce_mrcc_mul_2.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -37805,9 +37725,6 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling tce_mrcc_c2_offset.F... -Compiling tce_mrcc_mul_1.F... -Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... Compiling tce_mrcc_diis_new.F... Compiling tce_mrcc_create_cas1.F... @@ -37878,19 +37795,28 @@ Compiling mm_input.F... Compiling mm_data.F... Compiling mm_coords.F... +Compiling mm_vdw.F... Compiling mm_bond.F... Compiling mm_bond_coords.F... -Compiling mm_vdw.F... +Compiling mm_link.F... Compiling mm_geom.F... Compiling mm_vdw_coords.F... Compiling mm_bq.F... +Compiling mm_cons.F... Compiling mm_neb.F... mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling mm_link.F... +mm_cons.F:68:29: + + 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) + | 2 +...... + 68 | + ns,dbl_mb(i_as))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, @@ -37906,15 +37832,6 @@ 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_cons.F... -mm_cons.F:68:29: - - 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) - | 2 -...... - 68 | + ns,dbl_mb(i_as))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). mm_neb.F:46:52: 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) @@ -38096,8 +38013,8 @@ ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdntmc.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdntmc.a Making libraries in dangchang -Compiling dc_setgeom.F... Compiling dc_initialize.F... +Compiling dc_setgeom.F... Compiling dc_energy.F... dc_energy.F:445:58: @@ -38167,11 +38084,21 @@ Compiling dimqm_main.F... Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... -Compiling qmr_real.F... Compiling dimqm_iterative.F... +Compiling qmr_real.F... Compiling qmr_complex.F... Compiling matvecReal.F... Compiling matvecComplex.F... +Compiling dimqm_EqmE.F... +Compiling t2.F... +Compiling pphilo.F... +Compiling dimqm_fldpot.F... +Compiling dimqm_EqmN.F... +Compiling dimqm_printAtomicDipoles.F... +Compiling dimqm_energy.F... +Compiling dimqm_printDipole.F... +Compiling dimqm_Dens2Dipoles.F... +Compiling dimqm_indDipoles.F... dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -38196,6 +38123,14 @@ 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)). +dimqm_input.F:159:55: + + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -38204,6 +38139,17 @@ 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 dimqm_printAtoms.F... +Compiling dimqm_addop.F... +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)). +Compiling dimqm_lclfld.F... matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -38211,6 +38157,14 @@ 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +dimqm_printAtomicDipoles.F:63:23: + + 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 2 +...... + 63 | $ elements)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(4)). matvecComplex.F:63:62: 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -38218,11 +38172,6 @@ 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... -Compiling dimqm_EqmN.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -38231,14 +38180,6 @@ 89 | if(.not. rtdb_get(rtdb,'dimqm:lfirst',mt_log, 1, lfirst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -dimqm_input.F:159:55: - - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dimqm_main.F:191:58: 165 | if(.not.rtdb_put(rtdb,'dimqm:muind',mt_dbl,i3, muind)) @@ -38265,32 +38206,7 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dimqm_printAtomicDipoles.F... -Compiling dimqm_energy.F... -Compiling dimqm_printDipole.F... -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)). -Compiling dimqm_Dens2Dipoles.F... -Compiling dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... -dimqm_printAtomicDipoles.F:63:23: - - 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 2 -...... - 63 | $ elements)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(4)). -Compiling dimqm_addop.F... -Compiling dimqm_lclfld.F... Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -38299,12 +38215,15 @@ 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/CHARACTER(*)). +Compiling qmr_seed_real.F... Compiling seeded_qmr_real_augment.F... Compiling dimqm_tidy.F... Compiling qmr_seed_complex.F... Compiling seeded_qmr_complex.F... Compiling dimqm_broadcast.F... Compiling CubicSpline.F... +Compiling dim_fock_xc.F... +Compiling dim_getv.F... qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) @@ -38313,31 +38232,10 @@ 188 | $ mt_dbl, 1,sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -qmr_seed_complex.F:202:36: - - 199 | $ mt_dcpl, 1, sinn)) - | 2 -...... - 202 | $ mt_dbl, 1, cosn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -qmr_seed_complex.F:263:41: - - 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 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)). -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 dim_fock_xc.F... +Compiling dim_tabcd.F... +Compiling dim_eval_fnl.F... +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -38394,16 +38292,11 @@ 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) -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling dim_getv.F... -Compiling dim_tabcd.F... +Compiling dim_grid_quadv0b.F... +Compiling dimqm_seeding.F... +Compiling dimqm_rohf.F... +Compiling dimqm_util.F... +Compiling dimqm_addop_uhf.F... seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) @@ -38420,16 +38313,22 @@ 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)). -dimqm_broadcast.F:33:32: +qmr_seed_complex.F:202:36: - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 + 199 | $ mt_dcpl, 1, sinn)) + | 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_eval_fnl.F... -Compiling dim_grid_quadv0.F... + 202 | $ mt_dbl, 1, cosn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +qmr_seed_complex.F:263:41: + + 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 +...... + 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)). seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -38453,12 +38352,30 @@ 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 dim_grid_quadv0a.F... -Compiling dim_grid_quadv0b.F... -Compiling dimqm_seeding.F... -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.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)). +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) +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dimqm_util.F:73:57: 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -38467,6 +38384,14 @@ 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)). +dimqm_rohf.F:136:59: + + 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) + | 2 +...... + 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -38480,14 +38405,6 @@ 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) -dimqm_rohf.F:136:59: - - 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) - | 2 -...... - 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). dimqm_addop_uhf.F:454:33: 449 | $ g_dcv, 1, nbf, 1, nbf, @@ -38597,6 +38514,22 @@ Compiling gw_finalize.F... Compiling gw_memory.F... Compiling gw_vxc.F... +Compiling gw_donewton.F... +Compiling gw_cdgw.F... +Compiling gw_cdgw_buildin.F... +Compiling gw_cdgw_newton.F... +Compiling gw_cdgw_graph.F... +Compiling gw_analytic.F... +Compiling gw_analytic_newton.F... +Compiling gw_analytic_graph.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.)) @@ -38637,46 +38570,21 @@ 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_donewton.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_cdgw.F... -Compiling gw_cdgw_buildin.F... -Compiling gw_cdgw_newton.F... -Compiling gw_cdgw_graph.F... -Compiling gw_analytic.F... -Compiling gw_analytic_newton.F... -Compiling gw_analytic_graph.F... -gw_init.F:83:56: - - 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) - | 2 -...... - 83 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -gw_init.F:325:34: +gw_analytic_newton.F:104:28: - 165 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 -...... - 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) - | 1 + 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 104 | call ga_brdcst(1038,clusters, + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_graph.F:200:32: +gw_analytic_newton.F:204:32: - 182 | call ga_brdcst(1038,lvars,2*logs,0) - | 2 + 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 ...... - 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + 204 | call ga_brdcst(1038,lvars,2*logs,0) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -38692,21 +38600,6 @@ 173 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -gw_analytic_newton.F:104:28: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 104 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_analytic_newton.F:204:32: - - 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 204 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). gw_analytic_graph.F:141:32: 128 | call ga_brdcst(1038,converged,logs,0) @@ -38715,6 +38608,30 @@ 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +gw_cdgw_graph.F:200:32: + + 182 | call ga_brdcst(1038,lvars,2*logs,0) + | 2 +...... + 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)). +gw_init.F:83:56: + + 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) + | 2 +...... + 83 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +gw_init.F:325:34: + + 165 | call int_init(pars%rtdb, 1, cd_bas_han) + | 2 +...... + 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling gw_ri_init.F... Compiling gw_invdiag.F... Compiling gw_tools.F... @@ -38728,8 +38645,17 @@ Compiling gw_minres.F... Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.F... -Compiling gw_cdgw_buildpi.F... Compiling gw_cdgw_buildin_graph.F... +Compiling gw_cdgw_buildpi.F... +Compiling gw_cdgw_buildrn_minres.F... +gw_cdgw_buildrn_minres.F:207:28: + + 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) + | 2 +...... + 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -38758,15 +38684,6 @@ 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling gw_cdgw_buildrn_minres.F... -gw_cdgw_buildrn_minres.F:207:28: - - 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) - | 2 -...... - 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgwmol.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgwmol.a gwmol.o ga_chol_inv_seq.o gw_input.o gw_defaults.o gw_init.o gw_finalize.o gw_memory.o gw_vxc.o gw_donewton.o gw_cdgw.o gw_cdgw_buildin.o gw_cdgw_newton.o gw_cdgw_graph.o gw_analytic.o gw_analytic_newton.o gw_analytic_graph.o gw_ri_init.o gw_invdiag.o gw_tools.o gw_analytic_wmn.o gw_analytic_sigmac.o gw_analytic_addrpa.o gw_analytic_ovscale.o gw_analytic_rpa.o gw_analytic_scalxpy.o gw_analytic_sigmac_graph.o gw_minres.o gw_cdgw_buildrn_graph.o gw_cdgw_buildiw.o gw_cdgw_buildin_graph.o gw_cdgw_buildpi.o gw_cdgw_buildrn_minres.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgwmol.a @@ -38795,32 +38712,32 @@ Compiling ygemv.F... Compiling iyamax.F... Compiling ygesv.F... -Compiling yaxpy.F... -Compiling yspsvx.F... Compiling ygesvd.F... +Compiling yaxpy.F... Compiling yposv.F... -Compiling ysyev.F... +Compiling yspsvx.F... Compiling ysyevd.F... -Compiling yrot.F... +Compiling ysyev.F... Compiling yger.F... +Compiling yrot.F... Compiling ylaset.F... Compiling yswap.F... Compiling ygebak.F... Compiling ygebal.F... Compiling ynrm2.F... Compiling ylacpy.F... -Compiling ylange.F... Compiling ylascl.F... +Compiling ylange.F... Compiling ytrevc.F... Compiling yhseqr.F... Compiling yorghr.F... Compiling ygehrd.F... -Compiling ylarnv.F... Compiling ysterf.F... +Compiling ylarnv.F... Compiling ylagtf.F... Compiling ylagts.F... -Compiling ypotri.F... Compiling yasum.F... +Compiling ypotri.F... Compiling ypotrf.F... Compiling ysygv.F... Compiling ygeev.F... @@ -38849,9 +38766,9 @@ Compiling jlacpy.F... Compiling ysfrk.F... Compiling ysysv.F... -Compiling ysymm.F... -Compiling ysytrs.F... Compiling ysytrf.F... +Compiling ysytrs.F... +Compiling ysymm.F... Compiling ysymv.F... Compiling ysyr2k.F... Compiling ytrmm.F... @@ -38859,8 +38776,8 @@ Compiling jlacp2.F... Compiling ysyrk.F... Compiling jsyrk.F... -Compiling jsytrf.F... Compiling jsysv.F... +Compiling jsytrf.F... 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' @@ -39348,7 +39265,2021 @@ running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations -OK +failed +@@@ Comparison of Output Files +@@ -6,8 +6,8 @@ + Total PSPW energy : -13.74176 + == 0.000 0.000 0.000 +-Total PSPW energy : -14.32394 ++Total PSPW energy : -14.32395 + Effective nuclear repulsion energy (a.u.) 85.91 + Total PSPW energy : -14.27678 + Total PSPW energy : -14.33590 + Total PSPW energy : -14.25267 +-Total PSPW energy : -14.38970 ++Total PSPW energy : -14.38971 +@@@ Paste beginning of Output File + argument 1 = /build/reproducible-path/nwchem-7.2.3/build-mpich/QA/tests/pspw_md/pspw_md.nw + + + +============================== echo of input deck ============================== +echo +title SiC2-MD + +start SiC2-MD + +memory global 12 mb stack 12 mb heap 15 mb + +set nwpw:cutoff_boot_psi .false. + +geometry units au noautosym +Si 0.000000000 2.00000000 0.00000000 mass 28.0 +C 1.2400000000 0.00000000 0.00000000 +C -1.2400000000 0.00000000 0.00000000 +end + + + +PSPW + #******* Generate a Pseudopotential for Carbon ********************** + PSP_GENERATOR + pseudopotential_filename: C.psp # C.psp is the name of the datafile + # generated + + element: C # label used for the carbon atom + charge: 6.0 # nuclear charge of carbon atom + mass_number: 12.0 # mass (a.u.) of carbon atom + solver_type: pauli # Pauli or Schrodinger op + pseudopotential_type: hamann # Hamann and Troullier-Martins options + # available + + atomic_filling: 1 2 # Ncore and Nvalence states + 1 s 2.0 # core state 1s^2 + 2 s 2.0 # valence state 2s^2 + 2 p 2.0 # valence state 2p^2 + cutoff: 3 # number of cutoff values + s 0.80 # cutoff value for Vs + p 0.85 # cutoff value for Vp + d 0.85 # cutoff value for Vd + END + + #******* Generate a Pseudopotential for Silicon ********************** + PSP_GENERATOR + pseudopotential_filename: Si.psp # Si.psp is the name of the datafile + # generated + + element: Si # label used for the carbon atom + charge: 14.0 # nuclear charge of carbon atom + mass_number: 28.0 # mass (a.u.) of carbon atom + solver_type: pauli # Pauli or Schrodinger op + pseudopotential_type: hamann # Hamann and Troullier-Martins options + + atomic_filling: 3 2 # Ncore and Nvalence states + 1 s 2.0 # core state 1s^2 + 2 s 2.0 # coren state 2s^2 + 2 p 6.0 # coren state 2p^2 + 3 s 2.0 # valence state 3s^2 + 3 p 2.0 # valence state 3p^2 + END + + ANALYSIS + psp_filename: C.psp + psp_filename: Si.psp + END + + #**** define a simulation cell ***** + SIMULATION_CELL + cell_name: small + boundry_conditions: periodic + lattice_vectors: + 20.0 0.0 0.0 + 0.0 20.0 0.0 + 0.0 0.0 20.0 + ngrid: 24 24 24 + END +END + +PSPW + #******* Generate a Formmatted pseudopotential for carbon ***** + PSP_FORMATTER + cell_name: small + psp_filename: C.psp + formatted_filename: C.vpp + locp: 0 + END +END +task pspw psp_formatter + +PSPW + #******* Generate a Formmatted pseudopotential for silicon***** + PSP_FORMATTER + cell_name: small + psp_filename: Si.psp + formatted_filename: Si.vpp + END +END +task pspw psp_formatter + +PSPW + #******* Generate a initial wavefunction based on planewaves **** + WAVEFUNCTION_INITIALIZER + restricted + wavefunction_filename: sic2.00.elc + cell_name: small + up_filling: 6 + 0 0 0 0 + 0 1 0 -1 + 1 -1 0 -1 + 1 1 1 -1 + 1 -1 -1 +1 + 0 2 0 -1 + END +END +task pspw wavefunction_initializer + +PSPW + #***** optimize the wavefunctions ******** + STEEPEST_DESCENT + cell_name: small + formatted_filename: C.vpp + formatted_filename: Si.vpp + input_wavefunction_filename: sic2.00.elc + output_wavefunction_filename: sic2.00.elc + fake_mass: 400000.0d0 + time_step: 51.8d0 + loop: 10 10 + tolerances: 1.0d-9 1.0d-9 1.0d-4 + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + Mulliken + END + cpmd_properties +END +task pspw steepest_descent + +#***** Setup conjugate gradient code **** +PSPW + CONJUGATE_GRADIENT + cell_name: small + formatted_filename: C.vpp + formatted_filename: Si.vpp + input_wavefunction_filename: sic2.00.elc + output_wavefunction_filename: sic2.00.elc + loop: 25 100 + Mulliken + tolerances: 1.0d-12 1.0d-9 1.0d-4 + END +END +task pspw energy +task pspw steepest_descent + + +#******* Generate a initial wavefunction based on planewaves **** +PSPW + V_WAVEFUNCTION_INITIALIZER + restricted + up_filling: 6 + v_wavefunction_filename: sic2.00.velc + cell_name: small + END +END +TASK PSPW v_wavefunction_initializer + + + +PSPW + #***** optimize the wavefunctions and ion positions ******** + Car-Parrinello + cell_name: small + formatted_filename: C.vpp + formatted_filename: Si.vpp + input_wavefunction_filename: sic2.00.elc + output_wavefunction_filename: sic2.01.elc + input_v_wavefunction_filename: sic2.00.velc + output_v_wavefunction_filename: sic2.01.velc + fake_mass: 500.0d0 + time_step: 5.0d0 + loop: 10 10 + scaling: 1.0d0 1.0d0 + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + xyz_filename: sic2.energy.xyz + Mulliken + omotion_filename: sic2.energy.omov + END +END +task pspw Car-Parrinello + + +geometry units au noautosym +Si 0.000000000 2.00000000 0.00000000 mass 28.0 +C 1.2400000000 0.00000000 0.00000000 +C -1.2400000000 0.00000000 0.00000000 +end + +PSPW + #***** optimize the wavefunctions and ion positions ******** + Car-Parrinello + cell_name: small + formatted_filename: C.vpp + formatted_filename: Si.vpp + input_wavefunction_filename: sic2.00.elc + output_wavefunction_filename: sic2.01.elc + input_v_wavefunction_filename: sic2.00.velc + output_v_wavefunction_filename: sic2.01.velc + fake_mass: 500.0d0 + time_step: 5.0d0 + loop: 10 10 + scaling: 1.0d0 1.0d0 + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + xyz_filename: sic2.hoover.xyz + Mulliken + Nose-Hoover: + #Nose-Hoover: 100.0 298.15 100.0 298.15 + omotion_filename: sic2.hoover.omov + END +END +task pspw Car-Parrinello + + +########################################### +######## testing constraints ############## +########################################### + +### fixed atom contraints ### +set geometry:actlist 1 3 +task pspw Car-Parrinello + +set geometry:actlist 1:3 #release fixed atom constraint + + +### shake contraints ### +set nwpw:shake_constraint "1 2 L 2.60000" +task pspw Car-Parrinello + +set nwpw:shake_constraint "1 2 L 3.00000" +task pspw Car-Parrinello + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = i-capture-the-hostname + program = /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem + date = Sat Feb 7 15:48:37 2026 + + compiled = Sat_Feb_07_15:10:10_2026 + source = /build/reproducible-path/nwchem-7.2.3/build-mpich + nwchem branch = 7.2.3 + nwchem revision = N/A + ga revision = N/A + use scalapack = T + input = /build/reproducible-path/nwchem-7.2.3/build-mpich/QA/tests/pspw_md/pspw_md.nw + prefix = SiC2-MD. + data base = ./SiC2-MD.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 1966079 doubles = 15.0 Mbytes + stack = 1572864 doubles = 12.0 Mbytes + global = 1572864 doubles = 12.0 Mbytes (distinct from heap & stack) + total = 5111807 doubles = 39.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + SiC2-MD + ------- + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.00000000 0.92307692 0.00000000 + 2 C 6.0000 1.24000000 -1.07692308 0.00000000 + 3 C 6.0000 -1.24000000 -1.07692308 0.00000000 + + Atomic Mass + ----------- + + Si 28.000000 + C 12.000000 + + + Effective nuclear repulsion energy (a.u.) 85.9079551361 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.24527 + 2 Stretch 1 3 1.24527 + 3 Stretch 2 3 1.31236 + 4 Bend 1 2 3 58.20109 + 5 Bend 1 3 2 58.20109 + 6 Bend 2 1 3 63.59783 + + + XYZ format geometry + ------------------- + 3 + geometry + Si 0.00000000 0.48847131 0.00000000 + C 0.65617979 -0.56988319 0.00000000 + C -0.65617979 -0.56988319 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 C | 1 Si | 2.35321 | 2.35321 + 3 C | 1 Si | 2.35321 | 2.35321 + 3 C | 2 C | 2.48000 | 2.48000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 Si | 3 C | 63.60 + 2 C | 1 Si | 3 C | 63.60 + 3 C | 1 Si | 2 C | 63.60 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + >>>> PSPW Serial Module - 1d pseudopotential solver <<<< +All electron atom solver + +Atom name: C +Zcharge : 6.000000e+00 +Amass : 1.200000e+01 +Ncore : 1 +Nvalence : 2 + : restricted calculation + +------ Solver information ------ +solver type : Pauli +hartree type : On +exchange type : Dirac + alpha : 0.666667 +correlation type : Vosko parameterization +Solver iterations: 22 + +------- Grid information ------- +Zcharge : 6.000000e+00 +amesh : 1.005000e+00 +R_max : 4.467913e+01 +Ngrid : 2785 +------------------------------------------------------------ +n l population Eigenvalue Outer Peak +1 s 2.00 -9.952135e+00 1.743589e-01 +2 s 2.00 -5.012954e-01 1.213506e+00 +2 p 2.00 -1.990710e-01 1.189537e+00 +------------------------------------------------------------ +electronic charge = -6.000000e+00 +electronic core charge = -2.000000e+00 +total atom charge = -9.388046e-13 + +Total E = -3.744197e+01 + +E_Hartree = 1.763555e+01 + = 3.527111e+01 + +E_exchange = -4.358252e+00 + = -5.811003e+00 + +E_correlation = -3.729106e-01 + = -4.187471e-01 + + +Hamann pseudopotential check + +l rcore rmatch E in E psp norm test slope test +0 0.800000 1.978409 -0.501295 -0.501295 1.000000 1.000007 +1 0.850000 2.175060 -0.199071 -0.199071 1.000000 1.000008 +2 0.850000 2.121490 -0.199071 -0.199071 1.000000 1.000000 + + +Hamann pseudopotential extra states + +l n E psp + + +PSP solver information + +Atom name: C +Zcharge : 4.000000e+00 +Nvalence : 3 + : restricted calculation + +------ Solver information ------ +solver type : Hamann +hartree type : On +exchange type : Dirac + alpha : 0.666667 +correlation type : Vosko parameterization +---------------------------------------------------------------------------- +n l population Ecut Rcut Outer Peak +1 s 2.00 -5.012954e-01 8.000000e-01 1.225672e+00 +2 p 2.00 -1.990710e-01 8.500000e-01 1.050089e+00 +3 d 0.00 -1.990710e-01 8.500000e-01 4.467913e+01 +---------------------------------------------------------------------------- +Pseudopotential ion charge = 4.000000 +Pseudopotential electronic charge= -4.000000 +Pseudopotential atom charge = -0.000000 + +Total E = -5.339938e+00 + +E_Hartree = 4.359439e+00 + = 8.718878e+00 + +E_exchange = -1.176866e+00 + = -1.569155e+00 + +E_correlation = -1.935145e-01 + = -2.214593e-01 + +Outputing pseudowavefunctions: ./C.psw.plt +Outputing pseudopotentials: ./C.psp.plt + Creating datafile for Kleinman-Bylander input: ./C.psp + + Appending pseudopotentials: s thru d + + Appending pseudowavefunctions and aewavefunctions: s thru d +Outputing all-electron wavefunctions: ./C.1s ./C.2s ./C.2p ./C.3d +Outputing atom density: ./C.dns.plt +Outputing core density: ./C.cdns.plt +Outputing core density gradient: ./C.cddns.plt +Outputing semicore density: ./C.sdns.plt +Outputing semicore density gradient: ./C.sddns.plt +Outputing all-electron potential(non-screened): ./C.pot.plt + >>> JOB COMPLETED AT Sat Feb 7 15:48:37 2026 <<< + >>>> PSPW Serial Module - 1d pseudopotential solver <<<< +All electron atom solver + +Atom name: Si +Zcharge : 1.400000e+01 +Amass : 2.800000e+01 +Ncore : 3 +Nvalence : 2 + : restricted calculation + +------ Solver information ------ +solver type : Pauli +hartree type : On +exchange type : Dirac + alpha : 0.666667 +correlation type : Vosko parameterization +Solver iterations: 24 + +------- Grid information ------- +Zcharge : 1.400000e+01 +amesh : 1.005000e+00 +R_max : 4.470524e+01 +Ngrid : 2955 +------------------------------------------------------------ +n l population Eigenvalue Outer Peak +1 s 2.00 -6.535740e+01 7.252218e-02 +2 s 2.00 -5.098976e+00 4.545499e-01 +2 p 6.00 -3.513807e+00 3.855685e-01 +3 s 2.00 -3.998215e-01 1.765023e+00 +3 p 2.00 -1.529635e-01 2.144010e+00 +------------------------------------------------------------ +electronic charge = -1.400000e+01 +electronic core charge = -1.000000e+01 +total atom charge = 1.261213e-13 + +Total E = -2.888262e+02 + +E_Hartree = 1.320216e+02 + = 2.640433e+02 + +E_exchange = -1.854621e+01 + = -2.472829e+01 + +E_correlation = -1.054685e+00 + = -1.169188e+00 + + +Hamann pseudopotential check + +l rcore rmatch E in E psp norm test slope test +0 1.059014 2.710389 -0.399821 -0.399821 1.000000 1.000005 +1 1.286406 3.460738 -0.152964 -0.152964 1.000000 1.000004 +2 1.286406 3.211277 -0.152964 -0.152964 1.000000 1.000000 + + +Hamann pseudopotential extra states + +l n E psp + + +PSP solver information + +Atom name: Si +Zcharge : 4.000000e+00 +Nvalence : 3 + : restricted calculation + +------ Solver information ------ +solver type : Hamann +hartree type : On +exchange type : Dirac + alpha : 0.666667 +correlation type : Vosko parameterization +---------------------------------------------------------------------------- +n l population Ecut Rcut Outer Peak +1 s 2.00 -3.998215e-01 1.059014e+00 1.773848e+00 +2 p 2.00 -1.529635e-01 1.286406e+00 2.144010e+00 +3 d 0.00 -1.529635e-01 1.286406e+00 4.470524e+01 +---------------------------------------------------------------------------- +Pseudopotential ion charge = 4.000000 +Pseudopotential electronic charge= -4.000000 +Pseudopotential atom charge = 0.000000 + +Total E = -3.749888e+00 + +E_Hartree = 2.936877e+00 + = 5.873754e+00 + +E_exchange = -8.005235e-01 + = -1.067365e+00 + +E_correlation = -1.635775e-01 + = -1.892953e-01 + +Outputing pseudowavefunctions: ./Si.psw.plt +Outputing pseudopotentials: ./Si.psp.plt + Creating datafile for Kleinman-Bylander input: ./Si.psp + + Appending pseudopotentials: s thru d + + Appending pseudowavefunctions and aewavefunctions: s thru d +Outputing all-electron wavefunctions: ./Si.1s ./Si.2s ./Si.2p ./Si.3s ./Si.3p ./Si.3d +Outputing atom density: ./Si.dns.plt +Outputing core density: ./Si.cdns.plt +Outputing core density gradient: ./Si.cddns.plt +Outputing semicore density: ./Si.sdns.plt +Outputing semicore density gradient: ./Si.sddns.plt +Outputing all-electron potential(non-screened): ./Si.pot.plt + >>> JOB COMPLETED AT Sat Feb 7 15:48:38 2026 <<< + +== C.psp expansion coefficients == + +ATOM S P D F +C : 0.68653E+00 0.19338E+01 + + + +== Si.psp expansion coefficients == + +ATOM S P D F +Si : 0.21344E+00 0.34796E+00 + + + >>>> PSPW parallel Module - psp_formatter <<<< + + Formatting rtdb psp inputblock: kbppa + 1 of 1 + + ******************************************** + * * + * KBPPV3 - Pseudopotential Formatter * + * * + * version last updated 4/15/99 * + * * + * This code was written by Eric J. Bylaska * + * and was based upon algorithms and code * + * developed by the group of * + * Prof. John H. Weare * + ******************************************** + >>> JOB STARTED AT Sat Feb 7 15:48:39 2026 <<< + + Pseudpotential Data + ------------------- + atom :C + charge : 4.0000000000000000 + mass no. : 12.000000000000000 + highest angular component : 2 + highest angular component used : 2 + local potential used : 0 + cutoffs: 0.800 0.850 0.850 + + Simulation Cell + --------------- + boundry: periodic + ngrid : 24 24 24 + unita : 20.000 0.000 0.000 + 0.000 20.000 0.000 + 0.000 0.000 20.000 + + >>> JOB COMPLETED AT Sat Feb 7 15:48:39 2026 <<< + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + >>>> PSPW parallel Module - psp_formatter <<<< + + Formatting rtdb psp inputblock: kbppa + 1 of 2 + + ******************************************** + * * + * KBPPV3 - Pseudopotential Formatter * + * * + * version last updated 4/15/99 * + * * + * This code was written by Eric J. Bylaska * + * and was based upon algorithms and code * + * developed by the group of * + * Prof. John H. Weare * + ******************************************** + >>> JOB STARTED AT Sat Feb 7 15:48:40 2026 <<< + + Pseudpotential Data + ------------------- + atom :C + charge : 4.0000000000000000 + mass no. : 12.000000000000000 + highest angular component : 2 + highest angular component used : 2 + local potential used : 0 + cutoffs: 0.800 0.850 0.850 + + Simulation Cell + --------------- + boundry: periodic + ngrid : 24 24 24 + unita : 20.000 0.000 0.000 + 0.000 20.000 0.000 + 0.000 0.000 20.000 + + >>> JOB COMPLETED AT Sat Feb 7 15:48:40 2026 <<< + + Formatting rtdb psp inputblock: kbppb + 2 of 2 + + ******************************************** + * * + * KBPPV3 - Pseudopotential Formatter * + * * + * version last updated 4/15/99 * + * * + * This code was written by Eric J. Bylaska * + * and was based upon algorithms and code * + * developed by the group of * + * Prof. John H. Weare * + ******************************************** + >>> JOB STARTED AT Sat Feb 7 15:48:41 2026 <<< + + Pseudpotential Data + ------------------- + atom :Si + charge : 4.0000000000000000 + mass no. : 28.000000000000000 + highest angular component : 2 + highest angular component used : 2 + local potential used : 2 + cutoffs: 1.059 1.286 1.286 + + Simulation Cell + --------------- + boundry: periodic + ngrid : 24 24 24 + unita : 20.000 0.000 0.000 + 0.000 20.000 0.000 + 0.000 0.000 20.000 + + >>> JOB COMPLETED AT Sat Feb 7 15:48:41 2026 <<< + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Serial Module - wavefunction_initializer <<<< + writing - ( 0 0 0 : 0) + writing - ( 0 1 0 : -1) + writing - ( 1 23 0 : -1) + writing - ( 1 1 1 : -1) + writing - ( 1 23 23 : 1) + writing - ( 0 2 0 : -1) + JOB HAS BEEN COMPLETED. CODE= 0 + >>> JOB COMPLETED AT Sat Feb 7 15:48:41 2026 <<< + + Task times cpu: 0.0s wall: 0.0s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Parallel Module - steepest_descent <<<< + **************************************************** + * * + * Car-Parrinello microcluster calculation * + * * + * [ steepest descent minimization ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.00 06/01/99 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Sat Feb 7 15:48:41 2026 <<< + ================ PSPW input data =================== + + ====================================================== + || Some distances are very short. Check coordinates || + ====================================================== + + + input psi filename:./sic2.00.elc + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping : 2d-hilbert + parallel mapping : balanced + parallel io : off + number of threads : 1 + + options: + ionic motion = no + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: C valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + + total charge= 0.000 + + atomic composition: + Si: 1 C : 2 + + initial position of ions: + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + number of constraints = 0 ( DOF = 3 ) + + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) + + supercell: + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + volume : 8000.0 + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + Ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + translation constrained + time step= 51.80 fictitious mass= 400000.0 + tolerance=0.100E-08 (energy) 0.100E-08 (electron) 0.100E-03 (ion) + maximum iterations = 100 ( 10 inner 10 outer ) + + + + ==================== iteration ========================= + >>> ITERATION STARTED AT Sat Feb 7 15:48:41 2026 <<< + iter. Energy DeltaE DeltaRho DeltaIon + --------------------------------------------------------------------- + 10 -0.3625376276E+01 -0.69988E-02 0.93852E-01 0.00000E+00 + 20 -0.1089596999E+02 -0.14036E-01 0.19656E-01 0.00000E+00 + 30 -0.1242327011E+02 -0.29485E-02 0.46417E-02 0.00000E+00 + 40 -0.1286486033E+02 -0.85249E-03 0.20865E-02 0.00000E+00 + 50 -0.1308207257E+02 -0.41933E-03 0.17357E-02 0.00000E+00 + 60 -0.1323363172E+02 -0.29259E-03 0.17732E-02 0.00000E+00 + 70 -0.1335300951E+02 -0.23046E-03 0.15810E-02 0.00000E+00 + 80 -0.1344645806E+02 -0.18040E-03 0.12537E-02 0.00000E+00 + 90 -0.1351717722E+02 -0.13652E-03 0.92810E-03 0.00000E+00 + 100 -0.1356964194E+02 -0.10128E-03 0.66819E-03 0.00000E+00 + *** arrived at the Maximum iteration. terminated. + >>> ITERATION ENDED AT Sat Feb 7 15:48:43 2026 <<< + + + + ============= summary of results ================= + final position of ions: + 1 Si ( 0.00000 0.92308 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.24000 -1.07692 0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00000 -0.41026 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + number of constraints = 0 ( DOF = 3 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -0.1356964194E+02 ( -0.45232E+01/ion) + total orbital energy: -0.6046953232E+01 ( -0.10078E+01/electron) + hartree energy : 0.1880701527E+02 ( 0.31345E+01/electron) + exc-corr energy : -0.4472175356E+01 ( -0.74536E+00/electron) + ion-ion energy : 0.9908523769E+01 ( 0.33028E+01/ion) + + K.S. kinetic energy : 0.8930445135E+01 ( 0.14884E+01/electron) + K.S. V_l energy : -0.4635992330E+02 ( -0.77267E+01/electron) + K.S. V_nl energy : -0.3835274619E+00 ( -0.63921E-01/electron) + K.S. V_Hart energy : 0.3761403054E+02 ( 0.62690E+01/electron) + K.S. V_xc energy : -0.5847978151E+01 ( -0.97466E+00/electron) + Virial Coefficient : -0.1677116666E+01 + + orbital energies: + -0.1508749E+00 ( -4.106eV) + -0.3406742E+00 ( -9.270eV) + -0.4797043E+00 ( -13.054eV) + -0.4935420E+00 ( -13.430eV) + -0.5777698E+00 ( -15.722eV) + -0.9809115E+00 ( -26.692eV) + + Total PSPW energy : -0.1356964194E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0442, -0.3871, 0.0217 ) +spin down ( -0.0442, -0.3871, 0.0217 ) + total ( -0.0442, -0.3871, 0.0217 ) +ionic ( 0.0000, -0.4103, 0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.5308, -0.2774, -0.2609 ) au +|mu| = 0.6533 au, 1.6604 Debye + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: + + Generated formatted atomic orbitals, filename: ./Si.aorb + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: + + Generated formatted atomic orbitals, filename: ./C.aorb + + + + ************************************************************* + ** ** + ** PSPW Mulliken analysis ** + ** ** + ** Population analysis algorithm devloped by Ryoichi Kawai ** + ** ** + ** Sat Feb 7 15:48 ** + ** ** + ************************************************************* + + +== XYZ OUTPUT == + + + 3 + +Si 0.000000 0.488471 0.000000 +C 0.656179 -0.569883 0.000000 +C -0.656179 -0.569883 0.000000 + + +== Atomic Orbital Expansion == + + Si nodamping + C nodamping + + + ===================================================== + | POPULATION ANALYSIS OF FILLED MOLECULAR ORBITALS | + ===================================================== + + +== Using pseudoatomic orbital expansion == + + +------------------------------------------------------------------------------ + +@@@ Paste End of Output File + + Nose-Hoover Simulation - Thermostat Parameters: + thermostats resused + link = 1 Te = 298.15 Qe = 0.784E+02 2*pi/we= 0.120E+04 Ee0= 0.537E-03 + link = 1 Tr = 298.15 Qr = 0.207E+03 2*pi/wr= 0.208E+04 Er0= 0.472E-03 + + + Mulliken Analysis Output Generated + + + + ============ Car-Parrinello iteration ============== + >>> ITERATION STARTED AT Sat Feb 7 15:49:21 2026 <<< + iter. KE+Energy Energy KE_psi KE_ion Temperature + ------------------------------------------------------------------------------------ + 10 -0.1329107789E+02 -0.1426116656E+02 0.58682E-02 0.82842E-03 164717.55 + 20 -0.1329267716E+02 -0.1428025517E+02 0.42180E-03 0.97135E-03 157359.04 + 30 -0.1329302283E+02 -0.1428985937E+02 0.19748E-03 0.95483E-03 150631.52 + 40 -0.1329334679E+02 -0.1429804609E+02 0.12793E-03 0.92042E-03 144457.06 + 50 -0.1329366019E+02 -0.1430547340E+02 0.97169E-04 0.87470E-03 138769.65 + 60 -0.1329396306E+02 -0.1431235071E+02 0.80465E-04 0.82729E-03 133513.62 + 70 -0.1329425541E+02 -0.1431877864E+02 0.69976E-04 0.78170E-03 128641.56 + 80 -0.1329453749E+02 -0.1432481887E+02 0.62646E-04 0.73900E-03 124112.84 + 90 -0.1329480973E+02 -0.1433051510E+02 0.57096E-04 0.69941E-03 119892.36 + 100 -0.1329507258E+02 -0.1433590112E+02 0.52639E-04 0.66283E-03 115949.67 + *** arrived at the Maximum iteration. terminated. + >>> ITERATION ENDED AT Sat Feb 7 15:49:23 2026 <<< + + + Elapsed time of simulation was 12.094 fs + + + + ============= summary of results ================= + + final position of ions: + 1 Si ( 0.00760 1.16820 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.35529 -1.30646 0.00000 ) - atomic mass= 12.000 - fixed + 3 C ( -1.37301 -1.41933 -0.00000 ) - atomic mass= 12.000 + G.C. ( -0.00338 -0.51920 -0.00000 ) + C.O.M. ( -0.00000 -0.00000 0.00000 ) + + final velocity of ions: + 1 Si ( 0.00001 0.00009 0.00000 ) + 2 C ( 0.00001 -0.00002 0.00000 ) + 3 C ( -0.00003 -0.00020 -0.00000 ) + G.C. ( -0.00000 -0.00004 -0.00000 ) + C.O.M. ( -0.00000 0.00000 0.00000 ) + number of constraints = 3 ( DOF = 1 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.1433590112E+02 ( -0.47786E+01/ion) + total orbital energy: -0.4998130522E+01 ( -0.83302E+00/electron) + hartree energy : 0.1753823991E+02 ( 0.29230E+01/electron) + exc-corr energy : -0.4300938681E+01 ( -0.71682E+00/electron) + ion-ion energy : 0.6880474394E+01 ( 0.22935E+01/ion) + + Kinetic energy (elc) : 0.5263864891E-04 ( 0.87731E-05/elc) + Kinetic energy (ion) : 0.6628319425E-03 ( 0.22094E-03/ion) + thermostat energy (elc) : 0.5165435899E+00 ( 0.86091E-01/elc) + thermostat energy (ion) : 0.5235694800E+00 ( 0.17452E+00/ion) + + final kinetic energy: 0.52639E-04 (psi) 0.66283E-03 (ion) + 0.96825E-29 (c.o.m.) + Temperature : 0.0 K (elc) + Temperature : 115949.7 K (ion) + : 0.0 K (c.o.m.) + + Vaverage Eaverage : -0.1043793163E+02 -0.1028504275E+02 + Vvariance Evariance: 0.3999986729E+02 0.3895683011E+02 + Cv - f*kb/(2*nion) : 0.3131691628E-03 + + orbital energies: + -0.1799982E+00 ( -4.898eV) + -0.2690150E+00 ( -7.320eV) + -0.3414051E+00 ( -9.290eV) + -0.3921491E+00 ( -10.671eV) + -0.4810130E+00 ( -13.089eV) + -0.8354850E+00 ( -22.735eV) + + Total PSPW energy : -0.1433590112E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0202, -0.5025, -0.0000 ) +spin down ( -0.0202, -0.5025, -0.0000 ) + total ( -0.0202, -0.5025, -0.0000 ) +ionic ( -0.0034, -0.5192, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.2019, -0.1998, 0.0000 ) au +|mu| = 0.2841 au, 0.7221 Debye + + output psi filename:./sic2.01.elc + + output vpsi filename:./sic2.01.velc + + ================================ + ==== CPMD Property Analysis ==== + ================================ + + CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. + nwpw + cpmd_properties off + end + + + ===== Calculating pair distribution function ===== + + + frames used: 30 + natoms: 3 + delr: 1.0000000000000000E-002 + volume: 8000.0000000000000 + maxbin: 999 + MOTION filename: ./SiC2-MD.ion_motion + g(r) filename: ./PAIR_DISTRIBUTION + + + ===== Calculating radial distribution functions ==== + + + frames used: 30 + natoms: 3 + nkatoms: 2 + atoms: Si C + delr: 1.0000000000000000E-002 + volume: 8000.0000000000000 + a1: 20.000 0.000 0.000 + a2: 0.000 20.000 0.000 + a3: 0.000 0.000 20.000 + maxbin: 999 + MOTION filename: ./SiC2-MD.ion_motion + + creating gr filename:./SiSi.gr + creating hist filename:./SiSi.hist + + creating gr filename:./SiC.gr + creating hist filename:./SiC.hist + + creating gr filename:./CSi.gr + creating hist filename:./CSi.hist + + creating gr filename:./CC.gr + creating hist filename:./CC.hist + + + ===== Calculating velocity auto correlation ==== + + + frames used: 30 + natoms: 3 + volume: 8000.0000000000000 + time interval (au) : 50.000000000000000 + Max time (au) : 1450.0000000000000 + frequency interval (cm-1): 919.92159258047752 + Max frequency (cm-1) : 13798.823888707164 + MOTION filename: ./SiC2-MD.ion_motion + filename: ./SiC2-MD.velocity_correlation + s(k) filename: ./SiC2-MD.power_spectrum + + + ===== Calculating velocity spectrum ===== + + + frames used: 30 + natoms: 3 + volume: 8000.0000000000000 + time interval (au) : 50.000000000000000 + Max time (au) : 1450.0000000000000 + frequency interval (cm-1): 919.92159258047752 + Max frequency (cm-1) : 13798.823888707164 + MOTION filename: ./SiC2-MD.ion_motion + S(k) filename: ./SiC2-MD.velocity_spectrum + + + ===== Generating unfolded xyz trajectory from MOTION file ==== + + nframes = 30 + natoms = 3 + + MOTION filename : ./SiC2-MD.ion_motion + unfolded xyz filename: ./SiC2-MD.unfolded.xyz + + ----------------- + cputime in seconds + prologue : 0.23583052899994073 + main loop : 2.5647943280000618 + epilogue : 9.2014156999994157E-002 + total : 2.8926390139999967 + cputime/step: 2.5647943280000619E-002 + + + +Time spent doing total step percent + total time : 0.289271E+01 0.289271E-01 100.0 % + i/o time : 0.175095E-01 0.175095E-03 0.6 % + FFTs : 0.138382E+00 0.138382E-02 4.8 % + dot products : 0.221414E+00 0.221414E-02 7.7 % + geodesic : 0.988493E-02 0.988493E-04 0.3 % + ffm_dgemm : 0.839844E-01 0.839844E-03 2.9 % + fmf_dgemm : 0.187747E-01 0.187747E-03 0.6 % + mmm_dgemm : 0.630974E-03 0.630974E-05 0.0 % + m_diagonalize : 0.416960E-04 0.416960E-06 0.0 % + exchange correlation : 0.382840E+00 0.382840E-02 13.2 % + local pseudopotentials : 0.428509E-01 0.428509E-03 1.5 % + non-local pseudopotentials : 0.702565E+00 0.702565E-02 24.3 % + hartree potentials : 0.212477E-02 0.212477E-04 0.1 % + ion-ion interaction : 0.499795E-01 0.499795E-03 1.7 % + structure factors : 0.220107E+00 0.220107E-02 7.6 % + phase factors : 0.276027E-03 0.276027E-05 0.0 % + masking and packing : 0.783894E-01 0.783894E-03 2.7 % + queue fft : 0.734743E+00 0.734743E-02 25.4 % + queue fft (serial) : 0.547513E+00 0.547513E-02 18.9 % + queue fft (message passing): 0.176082E+00 0.176082E-02 6.1 % + non-local psp FFM : 0.134888E+00 0.134888E-02 4.7 % + non-local psp FMF : 0.617477E-01 0.617477E-03 2.1 % + non-local psp FFM A : 0.314555E-01 0.314555E-03 1.1 % + non-local psp FFM B : 0.902766E-01 0.902766E-03 3.1 % + >>> JOB COMPLETED AT Sat Feb 7 15:49:23 2026 <<< + + Task times cpu: 2.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Parallel Module - Car-Parrinello <<<< + **************************************************** + * * + * Car-Parrinello microcluster calculation * + * * + * [ extended Lagrangian molecular ] * + * [ dynamics simulation ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.00 06/01/99 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Sat Feb 7 15:49:23 2026 <<< + ================ input data ======================== + + input psi filename:./sic2.00.elc + + input vpsi filename:./sic2.00.velc + Molecular Constraint File:./SHAKE + +Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 2.600 ) + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping : 2d-hilbert + parallel mapping : balanced + parallel io : off + number of threads : 1 + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: C valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + + total charge= 0.000 + + atomic composition: + Si : 1 C : 2 + + initial position of ions: + 1 Si ( 0.00760 1.16820 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.35529 -1.30646 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.37301 -1.41933 -0.00000 ) - atomic mass= 12.000 + G.C. ( -0.00338 -0.51920 -0.00000 ) + C.O.M. ( -0.00000 -0.00000 0.00000 ) + + initial velocity of ions: + 1 Si ( 0.00001 0.00009 0.00000 ) + 2 C ( 0.00001 -0.00002 0.00000 ) + 3 C ( -0.00003 -0.00020 -0.00000 ) + G.C. ( -0.00000 -0.00004 -0.00000 ) + C.O.M. ( -0.00000 0.00000 0.00000 ) + number of constraints = 1 ( DOF = 2 ) + + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) + + supercell: + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + volume : 8000.0 + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + Ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + translation constrained + time step= 5.00 fictitious mass= 500.0 + cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) + maximum iterations = 100 ( 10 inner 10 outer ) + initial kinetic energy: 0.00000E+00 (psi) 0.66283E-03 (ion) + 0.96825E-29 (c.o.m.) + after scaling: 0.00000E+00 (psi) 0.66283E-03 (ion) + increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) + + Nose-Hoover Simulation - Thermostat Parameters: + thermostats resused + link = 1 Te = 298.15 Qe = 0.784E+02 2*pi/we= 0.120E+04 Ee0= 0.537E-03 + link = 1 Tr = 298.15 Qr = 0.207E+03 2*pi/wr= 0.147E+04 Er0= 0.944E-03 + + + Mulliken Analysis Output Generated + + + + ============ Car-Parrinello iteration ============== + >>> ITERATION STARTED AT Sat Feb 7 15:49:24 2026 <<< + iter. KE+Energy Energy KE_psi KE_ion Temperature + ------------------------------------------------------------------------------------ + 10 -0.7045833602E+01 -0.1420726476E+02 0.48333E-02 0.24920E-05 59599.25 + 20 -0.7046805139E+01 -0.1423222662E+02 0.72087E-03 0.17479E-04 57759.86 + 30 -0.7046854918E+01 -0.1423880181E+02 0.25412E-03 0.29366E-04 56030.75 + 40 -0.7046863045E+01 -0.1424220981E+02 0.13189E-03 0.35217E-04 54402.25 + 50 -0.7046865188E+01 -0.1424461980E+02 0.83471E-04 0.38292E-04 52865.80 + 60 -0.7046865964E+01 -0.1424658365E+02 0.58717E-04 0.40051E-04 51413.78 + 70 -0.7046866316E+01 -0.1424829926E+02 0.43892E-04 0.41119E-04 50039.43 + 80 -0.7046866504E+01 -0.1424985667E+02 0.34099E-04 0.41787E-04 48736.66 + 90 -0.7046866617E+01 -0.1425130422E+02 0.27217E-04 0.42201E-04 47500.02 + 100 -0.7046866689E+01 -0.1425267096E+02 0.22180E-04 0.42445E-04 46324.61 + *** arrived at the Maximum iteration. terminated. + >>> ITERATION ENDED AT Sat Feb 7 15:49:26 2026 <<< + + + Elapsed time of simulation was 12.094 fs + + + + ============= summary of results ================= + + final position of ions: + 1 Si ( 0.04296 1.11736 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.27664 -1.17131 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.37689 -1.43587 -0.00000 ) - atomic mass= 12.000 + G.C. ( -0.01909 -0.49661 -0.00000 ) + C.O.M. ( 0.00000 -0.00000 0.00000 ) + + final velocity of ions: + 1 Si ( 0.00001 0.00002 0.00000 ) + 2 C ( -0.00001 0.00001 0.00000 ) + 3 C ( -0.00002 -0.00005 -0.00000 ) + G.C. ( -0.00001 -0.00001 -0.00000 ) + C.O.M. ( -0.00000 -0.00000 0.00000 ) + number of constraints = 1 ( DOF = 2 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.1425267096E+02 ( -0.47509E+01/ion) + total orbital energy: -0.5103395820E+01 ( -0.85057E+00/electron) + hartree energy : 0.1800037509E+02 ( 0.30001E+01/electron) + exc-corr energy : -0.4364147056E+01 ( -0.72736E+00/electron) + ion-ion energy : 0.7511020746E+01 ( 0.25037E+01/ion) + + Kinetic energy (elc) : 0.2217969427E-04 ( 0.36966E-05/elc) + Kinetic energy (ion) : 0.4244484807E-04 ( 0.14148E-04/ion) + thermostat energy (elc) : 0.9804145692E+00 ( 0.16340E+00/elc) + thermostat energy (ion) : 0.6225325078E+01 ( 0.20751E+01/ion) + + final kinetic energy: 0.22180E-04 (psi) 0.42445E-04 (ion) + 0.17167E-28 (c.o.m.) + Temperature : 0.0 K (elc) + Temperature : 46324.6 K (ion) + : 0.0 K (c.o.m.) + + Vaverage Eaverage : -0.1118370656E+02 -0.1106066765E+02 + Vvariance Evariance: 0.3443712716E+02 0.3378481043E+02 + Cv - f*kb/(2*nion) : 0.1689129048E-02 + + orbital energies: + -0.1783575E+00 ( -4.853eV) + -0.2776065E+00 ( -7.554eV) + -0.3579490E+00 ( -9.740eV) + -0.3917616E+00 ( -10.660eV) + -0.4896505E+00 ( -13.324eV) + -0.8563728E+00 ( -23.303eV) + + Total PSPW energy : -0.1425267096E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0408, -0.4745, -0.0000 ) +spin down ( -0.0408, -0.4745, -0.0000 ) + total ( -0.0408, -0.4745, -0.0000 ) +ionic ( -0.0191, -0.4966, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.2606, -0.2652, 0.0000 ) au +|mu| = 0.3719 au, 0.9452 Debye + + output psi filename:./sic2.01.elc + + output vpsi filename:./sic2.01.velc + + ================================ + ==== CPMD Property Analysis ==== + ================================ + + CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. + nwpw + cpmd_properties off + end + + + ===== Calculating pair distribution function ===== + + + frames used: 40 + natoms: 3 + delr: 1.0000000000000000E-002 + volume: 8000.0000000000000 + maxbin: 999 + MOTION filename: ./SiC2-MD.ion_motion + g(r) filename: ./PAIR_DISTRIBUTION + + + ===== Calculating radial distribution functions ==== + + + frames used: 40 + natoms: 3 + nkatoms: 2 + atoms: Si C + delr: 1.0000000000000000E-002 + volume: 8000.0000000000000 + a1: 20.000 0.000 0.000 + a2: 0.000 20.000 0.000 + a3: 0.000 0.000 20.000 + maxbin: 999 + MOTION filename: ./SiC2-MD.ion_motion + + creating gr filename:./SiSi.gr + creating hist filename:./SiSi.hist + + creating gr filename:./SiC.gr + creating hist filename:./SiC.hist + + creating gr filename:./CSi.gr + creating hist filename:./CSi.hist + + creating gr filename:./CC.gr + creating hist filename:./CC.hist + + + ===== Calculating velocity auto correlation ==== + + + frames used: 40 + natoms: 3 + volume: 8000.0000000000000 + time interval (au) : 50.000000000000000 + Max time (au) : 1950.0000000000000 + frequency interval (cm-1): 689.94119443535817 + Max frequency (cm-1) : 13798.823888707164 + MOTION filename: ./SiC2-MD.ion_motion + filename: ./SiC2-MD.velocity_correlation + s(k) filename: ./SiC2-MD.power_spectrum + + + ===== Calculating velocity spectrum ===== + + + frames used: 40 + natoms: 3 + volume: 8000.0000000000000 + time interval (au) : 50.000000000000000 + Max time (au) : 1950.0000000000000 + frequency interval (cm-1): 689.94119443535817 + Max frequency (cm-1) : 13798.823888707164 + MOTION filename: ./SiC2-MD.ion_motion + S(k) filename: ./SiC2-MD.velocity_spectrum + + + ===== Generating unfolded xyz trajectory from MOTION file ==== + + nframes = 40 + natoms = 3 + + MOTION filename : ./SiC2-MD.ion_motion + unfolded xyz filename: ./SiC2-MD.unfolded.xyz + + ----------------- + cputime in seconds + prologue : 0.23634196100010740 + main loop : 2.5902651329997752 + epilogue : 0.10821595200013689 + total : 2.9348230460000195 + cputime/step: 2.5902651329997754E-002 + + + +Time spent doing total step percent + total time : 0.293489E+01 0.293489E-01 100.0 % + i/o time : 0.180467E-01 0.180467E-03 0.6 % + FFTs : 0.140677E+00 0.140677E-02 4.8 % + dot products : 0.225160E+00 0.225160E-02 7.7 % + geodesic : 0.997838E-02 0.997838E-04 0.3 % + ffm_dgemm : 0.869334E-01 0.869334E-03 3.0 % + fmf_dgemm : 0.190670E-01 0.190670E-03 0.6 % + mmm_dgemm : 0.645769E-03 0.645769E-05 0.0 % + m_diagonalize : 0.415010E-04 0.415010E-06 0.0 % + exchange correlation : 0.384155E+00 0.384155E-02 13.1 % + local pseudopotentials : 0.431578E-01 0.431578E-03 1.5 % + non-local pseudopotentials : 0.707187E+00 0.707187E-02 24.1 % + hartree potentials : 0.212146E-02 0.212146E-04 0.1 % + ion-ion interaction : 0.506944E-01 0.506944E-03 1.7 % + structure factors : 0.223038E+00 0.223038E-02 7.6 % + phase factors : 0.292093E-03 0.292093E-05 0.0 % + masking and packing : 0.795967E-01 0.795967E-03 2.7 % + queue fft : 0.741085E+00 0.741085E-02 25.3 % + queue fft (serial) : 0.551362E+00 0.551362E-02 18.8 % + queue fft (message passing): 0.178328E+00 0.178328E-02 6.1 % + non-local psp FFM : 0.136126E+00 0.136126E-02 4.6 % + non-local psp FMF : 0.620602E-01 0.620602E-03 2.1 % + non-local psp FFM A : 0.320073E-01 0.320073E-03 1.1 % + non-local psp FFM B : 0.906419E-01 0.906419E-03 3.1 % + >>> JOB COMPLETED AT Sat Feb 7 15:49:26 2026 <<< + + Task times cpu: 2.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + >>>> PSPW Parallel Module - Car-Parrinello <<<< + **************************************************** + * * + * Car-Parrinello microcluster calculation * + * * + * [ extended Lagrangian molecular ] * + * [ dynamics simulation ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.00 06/01/99 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Sat Feb 7 15:49:26 2026 <<< + ================ input data ======================== + + input psi filename:./sic2.00.elc + + input vpsi filename:./sic2.00.velc + + ====================================================== + || Some distances are very short. Check coordinates || + ====================================================== + + Molecular Constraint File:./SHAKE + +Linear Constraint: fixed bonds - ( atoms: 1 2 dist: 3.000 ) + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping : 2d-hilbert + parallel mapping : balanced + parallel io : off + number of threads : 1 + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: C valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 0 + number of non-local projections: 8 + cutoff = 0.800 0.850 0.850 + + + total charge= 0.000 + + atomic composition: + Si : 1 C : 2 + + initial position of ions: + 1 Si ( 0.04296 1.11736 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.27664 -1.17131 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.37689 -1.43587 -0.00000 ) - atomic mass= 12.000 + G.C. ( -0.01909 -0.49661 -0.00000 ) + C.O.M. ( 0.00000 -0.00000 0.00000 ) + + initial velocity of ions: + 1 Si ( 0.00001 0.00002 0.00000 ) + 2 C ( -0.00001 0.00001 0.00000 ) + 3 C ( -0.00002 -0.00005 -0.00000 ) + G.C. ( -0.00001 -0.00001 -0.00000 ) + C.O.M. ( 0.00000 -0.00000 -0.00000 ) + number of constraints = 1 ( DOF = 2 ) + + number of electrons: spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) + number of orbitals : spin up= 6 ( 6 per task) down= 6 ( 6 per task) (Fourier space) + + supercell: + lattice: a1=< 20.000 0.000 0.000 > + a2=< 0.000 20.000 0.000 > + a3=< 0.000 0.000 20.000 > + reciprocal: b1=< 0.314 0.000 0.000 > + b2=< 0.000 0.314 0.000 > + b3=< 0.000 0.000 0.314 > + volume : 8000.0 + density cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + wavefnc cutoff= 7.106 fft= 24x 24x 24( 3562 waves 3562 per task) + Ewald summation: cut radius= 6.37 and 1 + madelung= 1.76011888 + + technical parameters: + translation constrained + time step= 5.00 fictitious mass= 500.0 + cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) + maximum iterations = 100 ( 10 inner 10 outer ) + initial kinetic energy: 0.00000E+00 (psi) 0.42445E-04 (ion) + 0.17167E-28 (c.o.m.) + after scaling: 0.00000E+00 (psi) 0.42445E-04 (ion) + increased energy: 0.00000E+00 (psi) 0.67763E-20 (ion) + + Nose-Hoover Simulation - Thermostat Parameters: + thermostats resused + link = 1 Te = 298.15 Qe = 0.784E+02 2*pi/we= 0.120E+04 Ee0= 0.537E-03 + link = 1 Tr = 298.15 Qr = 0.207E+03 2*pi/wr= 0.147E+04 Er0= 0.944E-03 + + + Mulliken Analysis Output Generated + + + + ============ Car-Parrinello iteration ============== + >>> ITERATION STARTED AT Sat Feb 7 15:49:27 2026 <<< + iter. KE+Energy Energy KE_psi KE_ion Temperature + ------------------------------------------------------------------------------------ + 10 0.5942082263E+02 -0.1425025179E+02 0.11114E-01 0.10201E-04 54418.27 + 20 0.5941870265E+02 -0.1434703005E+02 0.20069E-02 0.34096E-06 53137.87 + 30 0.5941849762E+02 -0.1437052282E+02 0.62483E-03 0.97206E-06 51916.31 + 40 0.5941850622E+02 -0.1437914032E+02 0.26275E-03 0.35249E-05 50749.66 + 50 0.5941866107E+02 -0.1438323086E+02 0.13525E-03 0.23336E-05 49634.31 + 60 0.5941881704E+02 -0.1438555920E+02 0.80113E-04 0.50399E-05 48566.93 + 70 0.5941899268E+02 -0.1438708218E+02 0.52524E-04 0.54212E-05 47544.50 + 80 0.5941917837E+02 -0.1438818406E+02 0.37077E-04 0.44584E-05 46564.22 + 90 0.5941939592E+02 -0.1438898291E+02 0.27608E-04 0.21817E-05 45623.56 + 100 0.5941951987E+02 -0.1438970506E+02 0.21462E-04 0.61272E-05 44720.15 + *** arrived at the Maximum iteration. terminated. + >>> ITERATION ENDED AT Sat Feb 7 15:49:29 2026 <<< + + + Elapsed time of simulation was 12.094 fs + + + + ============= summary of results ================= + + final position of ions: + 1 Si ( -0.01383 1.22381 0.00000 ) - atomic mass= 28.000 + 2 C ( 1.40765 -1.41826 0.00000 ) - atomic mass= 12.000 + 3 C ( -1.37538 -1.43730 -0.00000 ) - atomic mass= 12.000 + G.C. ( 0.00615 -0.54392 -0.00000 ) + C.O.M. ( -0.00000 -0.00000 0.00000 ) + + final velocity of ions: + 1 Si ( -0.00000 0.00001 0.00000 ) + 2 C ( 0.00000 -0.00001 0.00000 ) + 3 C ( -0.00000 -0.00001 -0.00000 ) + G.C. ( 0.00000 -0.00000 -0.00000 ) + C.O.M. ( -0.00000 -0.00000 0.00000 ) + number of constraints = 1 ( DOF = 2 ) + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + total energy : -0.1438970506E+02 ( -0.47966E+01/ion) + total orbital energy: -0.4907383548E+01 ( -0.81790E+00/electron) + hartree energy : 0.1711418950E+02 ( 0.28524E+01/electron) + exc-corr energy : -0.4246226607E+01 ( -0.70770E+00/electron) + ion-ion energy : 0.6329220929E+01 ( 0.21097E+01/ion) + + Kinetic energy (elc) : 0.2146157685E-04 ( 0.35769E-05/elc) + Kinetic energy (ion) : 0.6127174588E-05 ( 0.20424E-05/ion) + thermostat energy (elc) : 0.2033447265E+01 ( 0.33891E+00/elc) + thermostat energy (ion) : 0.7177575008E+02 ( 0.23925E+02/ion) + + final kinetic energy: 0.21462E-04 (psi) 0.61272E-05 (ion) + 0.34572E-29 (c.o.m.) + Temperature : 0.0 K (elc) + Temperature : 44720.1 K (ion) + : 0.0 K (c.o.m.) + + Vaverage Eaverage : -0.1170555285E+02 -0.1160244813E+02 + Vvariance Evariance: 0.3018081950E+02 0.2974361813E+02 + Cv - f*kb/(2*nion) : 0.1588488261E-02 + + orbital energies: + -0.1849087E+00 ( -5.032eV) + -0.2613043E+00 ( -7.111eV) + -0.3270644E+00 ( -8.900eV) + -0.3930414E+00 ( -10.695eV) + -0.4731106E+00 ( -12.874eV) + -0.8142624E+00 ( -22.157eV) + + Total PSPW energy : -0.1438970506E+02 + + +=== Spin Contamination === + + = 0.0000000000000000 + = 0.0000000000000000 + + + +== Center of Charge == + +spin up ( -0.0095, -0.5368, -0.0000 ) +spin down ( -0.0095, -0.5368, -0.0000 ) + total ( -0.0095, -0.5368, -0.0000 ) +ionic ( 0.0061, -0.5439, -0.0000 ) + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1882, -0.0860, 0.0000 ) au +|mu| = 0.2069 au, 0.5258 Debye + + output psi filename:./sic2.01.elc + + output vpsi filename:./sic2.01.velc + + ================================ + ==== CPMD Property Analysis ==== + ================================ + + CPMD property analysis is on. To turn analysis off set cpmd_properties, i.e. + nwpw + cpmd_properties off + end + + + ===== Calculating pair distribution function ===== + + + frames used: 50 + natoms: 3 + delr: 1.0000000000000000E-002 + volume: 8000.0000000000000 + maxbin: 999 + MOTION filename: ./SiC2-MD.ion_motion + g(r) filename: ./PAIR_DISTRIBUTION + + + ===== Calculating radial distribution functions ==== + + + frames used: 50 + natoms: 3 + nkatoms: 2 + atoms: Si C + delr: 1.0000000000000000E-002 + volume: 8000.0000000000000 + a1: 20.000 0.000 0.000 + a2: 0.000 20.000 0.000 + a3: 0.000 0.000 20.000 + maxbin: 999 + MOTION filename: ./SiC2-MD.ion_motion + + creating gr filename:./SiSi.gr + creating hist filename:./SiSi.hist + + creating gr filename:./SiC.gr + creating hist filename:./SiC.hist + + creating gr filename:./CSi.gr + creating hist filename:./CSi.hist + + creating gr filename:./CC.gr + creating hist filename:./CC.hist + + + ===== Calculating velocity auto correlation ==== + + + frames used: 50 + natoms: 3 + volume: 8000.0000000000000 + time interval (au) : 50.000000000000000 + Max time (au) : 2450.0000000000000 + frequency interval (cm-1): 551.95295554828658 + Max frequency (cm-1) : 13798.823888707164 + MOTION filename: ./SiC2-MD.ion_motion + filename: ./SiC2-MD.velocity_correlation + s(k) filename: ./SiC2-MD.power_spectrum + + + ===== Calculating velocity spectrum ===== + + + frames used: 50 + natoms: 3 + volume: 8000.0000000000000 + time interval (au) : 50.000000000000000 + Max time (au) : 2450.0000000000000 + frequency interval (cm-1): 551.95295554828658 + Max frequency (cm-1) : 13798.823888707164 + MOTION filename: ./SiC2-MD.ion_motion + S(k) filename: ./SiC2-MD.velocity_spectrum + + + ===== Generating unfolded xyz trajectory from MOTION file ==== + + nframes = 50 + natoms = 3 + + MOTION filename : ./SiC2-MD.ion_motion + unfolded xyz filename: ./SiC2-MD.unfolded.xyz + + ----------------- + cputime in seconds + prologue : 0.23757724000006419 + main loop : 2.5743484150002587 + epilogue : 0.11704508999991958 + total : 2.9289707450002425 + cputime/step: 2.5743484150002587E-002 + + + +Time spent doing total step percent + total time : 0.292904E+01 0.292904E-01 100.0 % + i/o time : 0.176006E-01 0.176006E-03 0.6 % + FFTs : 0.139321E+00 0.139321E-02 4.8 % + dot products : 0.222044E+00 0.222044E-02 7.6 % + geodesic : 0.997216E-02 0.997216E-04 0.3 % + ffm_dgemm : 0.841631E-01 0.841631E-03 2.9 % + fmf_dgemm : 0.189061E-01 0.189061E-03 0.6 % + mmm_dgemm : 0.635772E-03 0.635772E-05 0.0 % + m_diagonalize : 0.400680E-04 0.400680E-06 0.0 % + exchange correlation : 0.383676E+00 0.383676E-02 13.1 % + local pseudopotentials : 0.432210E-01 0.432210E-03 1.5 % + non-local pseudopotentials : 0.704400E+00 0.704400E-02 24.0 % + hartree potentials : 0.207719E-02 0.207719E-04 0.1 % + ion-ion interaction : 0.504983E-01 0.504983E-03 1.7 % + structure factors : 0.221812E+00 0.221812E-02 7.6 % + phase factors : 0.285413E-03 0.285413E-05 0.0 % + masking and packing : 0.789486E-01 0.789486E-03 2.7 % + queue fft : 0.736437E+00 0.736437E-02 25.1 % + queue fft (serial) : 0.547861E+00 0.547861E-02 18.7 % + queue fft (message passing): 0.177343E+00 0.177343E-02 6.1 % + non-local psp FFM : 0.135614E+00 0.135614E-02 4.6 % + non-local psp FMF : 0.618392E-01 0.618392E-03 2.1 % + non-local psp FFM A : 0.317296E-01 0.317296E-03 1.1 % + non-local psp FFM B : 0.905091E-01 0.905091E-03 3.1 % + >>> JOB COMPLETED AT Sat Feb 7 15:49:29 2026 <<< + + Task times cpu: 2.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 297 19 + current total bytes 0 0 + maximum total bytes 10909140 1852292 + maximum total K-bytes 10910 1853 + maximum total M-bytes 11 2 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 52.2s wall: 52.4s Running tests/cosmo_h3co/cosmo_h3co @@ -39359,7 +41290,8 @@ verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK -OK +Failed +make[1]: [debian/rules:147: override_dh_auto_test] Error 1 (ignored) make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' create-stamp debian/debhelper-build-stamp fakeroot debian/rules binary @@ -39396,14 +41328,13 @@ debian/rules override_dh_gencontrol make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' dh_gencontrol -- -Vnwchem:Depends="nwchem-mpich | nwchem-mpich" -libfakeroot internal error: payload not recognized! make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_md5sums dh_builddeb -dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-7_i386.deb'. -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-7_all.deb'. dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-7_i386.deb'. dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-7_all.deb'. +dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-7_all.deb'. +dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-7_i386.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-7_i386.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-7_i386.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -39411,12 +41342,14 @@ 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/98650/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/98650/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/48152 and its subdirectories -I: Current time: Sat Jan 4 06:09:22 -12 2025 -I: pbuilder-time-stamp: 1736014162 +I: removing directory /srv/workspace/pbuilder/98650 and its subdirectories +I: Current time: Sat Feb 7 15:50:45 +14 2026 +I: pbuilder-time-stamp: 1770429045