Diff of the two buildlogs: -- --- b1/build.log 2025-01-01 00:07:14.389820031 +0000 +++ b2/build.log 2025-01-01 04:58:55.121809910 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Feb 2 17:22:51 -12 2026 -I: pbuilder-time-stamp: 1770096171 +I: Current time: Wed Jan 1 14:07:24 +14 2025 +I: pbuilder-time-stamp: 1735690044 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -31,54 +31,86 @@ 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/71662/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/34002/tmp/hooks/D01_modify_environment starting +debug: Running on ionos12-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 Jan 1 00:12 /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/34002/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/34002/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=22 ' - DISTRIBUTION='unstable' - 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=10 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=i686 + HOST_ARCH=i386 IFS=' ' - INVOCATION_ID='4cc5d0e1524a43f9ab7f8288890ba996' - 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='71662' - PS1='# ' - PS2='> ' + INVOCATION_ID=4d549b5365994d599a2d03c5776a3140 + 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=34002 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.jlImGtee/pbuilderrc_C2kj --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.jlImGtee/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://213.165.73.152:3128' + 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.jlImGtee/pbuilderrc_qul9 --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.jlImGtee/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://46.16.76.132:3128 I: uname -a - Linux ionos6-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 2024 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/71662/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/34002/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -257,7 +289,7 @@ Get: 109 http://deb.debian.org/debian unstable/main i386 pkgconf i386 1.8.1-4 [26.2 kB] Get: 110 http://deb.debian.org/debian unstable/main i386 python3.12-dev i386 3.12.8-3 [505 kB] Get: 111 http://deb.debian.org/debian unstable/main i386 python3-dev i386 3.12.8-1 [26.1 kB] -Fetched 69.5 MB in 1s (117 MB/s) +Fetched 69.5 MB in 1s (62.2 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 ... 19844 files and directories currently installed.) @@ -626,8 +658,8 @@ Setting up tzdata (2024b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Tue Feb 3 05:24:07 UTC 2026. -Universal Time is now: Tue Feb 3 05:24:07 UTC 2026. +Local time is now: Wed Jan 1 00:13:10 UTC 2025. +Universal Time is now: Wed Jan 1 00:13:10 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -744,7 +776,11 @@ 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/34002/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/34002/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 @@ -757,7 +793,7 @@ make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' rm -rf /build/reproducible-path/nwchem-7.2.3/pristine-src /build/reproducible-path/nwchem-7.2.3/build-mpich /build/reproducible-path/nwchem-7.2.3/build-openmpi dh_testdir -(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 22 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 10 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"" @@ -770,14 +806,19 @@ for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +cat util_module_avail_F.end >> ../util/util_module_avail.F echo corresponding to these libraries: >> NWCHEM_CONFIG +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo "CONFIG_LIBS = " >> nwchem_config.h 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 @@ -786,11 +827,6 @@ 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 -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 ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 @@ -4216,7 +4252,6 @@ fi ; rm -f dependencies Making realclean in kbpp -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 @@ -4253,7 +4288,6 @@ Making realclean in ke rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.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/libband.a ] ; then \ echo cke.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libband.a ; \ @@ -5801,7 +5835,6 @@ rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpfft.a make clean -libfakeroot internal error: payload not recognized! Making clean in pfft1.0 Making clean in fftpack rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -5843,23 +5876,10 @@ fi ; rm -f dependencies Making realclean in python -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/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 -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a ] ; then \ echo python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpython.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ @@ -5893,12 +5913,8 @@ rm -f dependencies Making realclean in cafe /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/libcafe.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/libcafe.a ] ; then \ echo cf_d.o cf_fp.o cf_f.o cf_finish.o cf_forces.o cf_forcep.o cf_hopping.o cf_induce.o cf_init.o cf_list.o cf_main.o cf_pairs.o cf_pbc.o cf_rdgeom.o cf_shake.o cf_grid.o cf_rdtop.o cf_uhop.o pme_init.o pme_fft.o pme_grid.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcafe.a ; \ @@ -5920,7 +5936,6 @@ fi ; rm -f dependencies Making realclean in drdy -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/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/libdrdy.a make clean @@ -5946,7 +5961,6 @@ rm -f dependencies Making realclean in qmmm /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/libqmmm.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -5958,17 +5972,9 @@ 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! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmd.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/libqmd.a ] ; then \ echo qmd_init.o qmd_driver.o qmd_main.o qmd_input.o qmd_start.o task_qmd.o qmd_nucl_dt2.o qmd_nucl_dt.o qmd_gradient.o qmd_geom_store.o qmd_thermostat.o qmd_kinetic.o qmd_write_trj.o qmd_write_rst.o qmd_ran1.o qmd_gasdev.o qmd_randomize.o qmd_nucl_pos.o qmd_nucl_vel.o qmd_read_rst.o qmd_gamdev.o qmd_sumno.o qmd_fix_momentum.o qmd_freeze_inactive.o qmd_cavity.o qmd_energy.o qmd_coup.o qmd_move_civecs.o qmd_elec_prop.o qmd_tdks_enmo.o qmd_tddft_enmo.o qmd_namd_init.o qmd_namd_input.o qmd_set_den.o qmd_coords_vels.o qmd_civecs_read.o qmd_property.o qmd_ext.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmd.a ; \ @@ -6236,7 +6242,6 @@ fi ; rm -f dependencies Making realclean in cisdt -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 @@ -6259,7 +6264,6 @@ fi ; rm -f dependencies Making realclean in ccsd_act -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 @@ -6339,7 +6343,6 @@ Making realclean in ipccsd 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 ipccsd_x1.o ipccsd_x2.o tce_print_ipx1.o tce_print_ipx2.o tce_ipx1_offset.o tce_ipx2_offset.o tce_eom_ipxguess.o tce_jacobi_ipx1.o tce_jacobi_ipx2.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ @@ -6535,7 +6538,6 @@ 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 \ @@ -6905,10 +6907,7 @@ fi ; rm -f dependencies Making realclean in bq -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/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 @@ -6921,8 +6920,6 @@ 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! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmm.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -6937,7 +6934,6 @@ /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/libcons.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/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 ; \ @@ -6947,19 +6943,9 @@ 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! -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/libperfm.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! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a ] ; then \ echo perfm_start.o perfm_end.o perfm_flop.o dist.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libperfm.a ; \ @@ -6969,14 +6955,9 @@ fi ; rm -f dependencies Making realclean in dntmc -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/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/libdntmc.a make clean -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdntmc.a ] ; then \ echo dntmc_input.o dntmc_setgeom.o gibbs.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdntmc.a ; \ @@ -6986,7 +6967,6 @@ fi ; rm -f dependencies Making realclean in dangchang -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/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 @@ -6999,16 +6979,9 @@ 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! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a make clean -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a ] ; then \ echo task_ccca.o ccca_utils.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a ; \ @@ -7021,7 +6994,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo -I/usr/lib/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/libdimqm.a make clean -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdimqm.a ] ; then \ echo dimqm_input.o dimpar_input.o dimqm_prep.o dimqm_main.o dimqm_polarizability.o dimqm_f2d.o dimqm_iterative.o qmr_real.o qmr_complex.o matvecReal.o matvecComplex.o dimqm_EqmE.o t2.o pphilo.o dimqm_fldpot.o dimqm_EqmN.o dimqm_printAtomicDipoles.o dimqm_energy.o dimqm_printDipole.o dimqm_Dens2Dipoles.o dimqm_indDipoles.o dimqm_printAtoms.o dimqm_addop.o dimqm_lclfld.o seeded_qmr_real.o qmr_seed_real.o seeded_qmr_real_augment.o dimqm_tidy.o qmr_seed_complex.o seeded_qmr_complex.o dimqm_broadcast.o CubicSpline.o dim_fock_xc.o dim_getv.o dim_tabcd.o dim_eval_fnl.o dim_grid_quadv0.o dim_grid_quadv0a.o dim_grid_quadv0b.o dimqm_seeding.o dimqm_rohf.o dimqm_util.o dimqm_addop_uhf.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdimqm.a ; \ @@ -7031,16 +7003,9 @@ fi ; rm -f dependencies Making realclean in fcidump -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/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! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libfcidump.a make clean -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libfcidump.a ] ; then \ echo fcidump_inp.o task_fcidump.o fcidump_header.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libfcidump.a ; \ @@ -7050,9 +7015,7 @@ fi ; rm -f dependencies Making realclean in gwmol -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I./ -I/usr/lib/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 @@ -7083,7 +7046,6 @@ ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/lib64to32.a make clean -libfakeroot internal error: payload not recognized! GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' @@ -7108,7 +7070,7 @@ 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 22 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 10 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc/prog' @@ -7176,17 +7138,17 @@ 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 22 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 10 nwchem_config); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 22 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 10 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 22); \ - (cd ${NWCHEM_TOP}/src/util && make -j 22); \ - (cd ${NWCHEM_TOP}/src && make -j 22 link); \ + (cd ${NWCHEM_TOP}/src && make -j 10); \ + (cd ${NWCHEM_TOP}/src/util && make -j 10); \ + (cd ${NWCHEM_TOP}/src && make -j 10 link); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 22 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 10 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX/nwchem ${NWCHEM_TOP}/bin/LINUX/nwchem.${mpi_flavor}; \ done @@ -7206,20 +7168,20 @@ for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -cat util_module_avail_F.end >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo "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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -echo "CONFIG_LIBS = " >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo The following subdirectories are built: >> 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 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 @@ -7236,28 +7198,28 @@ echo \# This configuration generated automatically on \ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F +cp util_module_avail_F.begin ../util/util_module_avail.F +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG +for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ + echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ + done +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG +cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "# Request modules from user: pnnl" >> nwchem_config.h -cp util_module_avail_F.begin ../util/util_module_avail.F +echo "CONFIG_LIBS = " >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo The following directories are excluded from the build: >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -cat util_module_avail_F.end >> ../util/util_module_avail.F echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h 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 @@ -7268,9 +7230,9 @@ ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set*** test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64 test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX -Making libraries in include test -d /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX || mkdir -p /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX ./util/util_nwchem_version.bash +Making libraries in include for dir in include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol 64to32blas; do \ echo Making include_stamp in /build/reproducible-path/nwchem-7.2.3/build-mpich/src/$dir ; \ (cd /build/reproducible-path/nwchem-7.2.3/build-mpich/src/$dir; make SKIP_COMPILERS=1 include_stamp) ; \ @@ -8233,15 +8195,6 @@ Compiling geom_print_ecce.F... Compiling geom_freeze.F... Compiling geom_fragment.F... -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling geom_getsym.F... geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -8258,6 +8211,15 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 2 +...... + 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling geom_getsym.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -8274,7 +8236,6 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling geom_hnd.F... geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -8299,6 +8260,7 @@ 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 @@ -8365,8 +8327,8 @@ Compiling memory_input.F... Compiling input_set.F... Compiling input_title.F... -Compiling memory_def.F... Compiling get_inp_file.F... +Compiling memory_def.F... Compiling speech_input.F... input_set.F:173:12: @@ -8390,14 +8352,14 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a Making libraries in pstat Compiling pstat_init.F... -Compiling pstat_alloc.F... Compiling pstat_term.F... +Compiling pstat_alloc.F... Compiling pstat_on.F... Compiling pstat_off.F... Compiling pstat_pr_all.F... Compiling pstat_free.F... -Compiling pstat_pr_det.F... Compiling pstat_pr_han.F... +Compiling pstat_pr_det.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 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 ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a @@ -8413,16 +8375,11 @@ | ^~~~~~~~~ Compiling rtdb_f2c.c... 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 +Compiling context.c... +context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] + 135 | static void context_print() + | ^~~~~~~~~~~~~ rtdb.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] 91 | Integer type = msg_type; @@ -8435,9 +8392,14 @@ rtdb.h:145:38: note: previously declared as an array 'char[36]' 145 | extern int rtdb_getfname(const int, char [36]); | ^~~~~~~~~ -context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] - 135 | static void context_print() - | ^~~~~~~~~~~~~ +rtdb_f2c.c: In function 'rtdb_getfname_': +rtdb_f2c.c:170:69: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'size_t' {aka 'unsigned int'} [-Wformat=] + 170 | (void) fprintf(stderr, "rtdb_fname: mbuf is too small, need=%ld\n",strlen(mbuf)); + | ~~^ ~~~~~~~~~~~~ + | | | + | | size_t {aka unsigned int} + | long int + | %d Compiling hdbm.c... hdbm.c: In function 'datum_fread': hdbm.c:305:58: warning: format '%lu' expects argument of type 'long unsigned int', but argument 3 has type 'size_t' {aka 'unsigned int'} [-Wformat=] @@ -8463,17 +8425,14 @@ Making libraries in task Compiling task_energy.F... Compiling task_gradient.F... -Compiling task_optimize.F... Compiling task_freq.F... +Compiling task_optimize.F... Compiling task_hessian.F... Compiling task_dynamics.F... Compiling task_thermo.F... Compiling task_et.F... Compiling task_save_state.F... Compiling task.F... -Compiling task_input.F... -Compiling task_shell_input.F... -Compiling task_num_grad.F... task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -8514,24 +8473,14 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -task_gradient.F:560:50: +task_freq.F:131:58: - 320 | $ numerical)) numerical = .false. - | 2 + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling task_vscf.F... -Compiling task_property.F... task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8548,6 +8497,7 @@ 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling task_input.F... task_et.F:46:57: 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) @@ -8556,8 +8506,24 @@ 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling task_dntmc.F... -Compiling task_bsse.F... +Compiling task_shell_input.F... +task_gradient.F:560:50: + + 320 | $ numerical)) numerical = .false. + | 2 +...... + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_gradient.F:66:57: + + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling task_num_grad.F... task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -8574,18 +8540,9 @@ 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_jefftce.F... -Compiling task_ncc.F... -task_freq.F:131:58: - - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling task_rfcf.F... -Compiling task_gwmol.F... +Compiling task_vscf.F... +Compiling task_property.F... +Compiling task_dntmc.F... task.F:180:50: 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) @@ -8594,6 +8551,8 @@ 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_bsse.F... +Compiling task_jefftce.F... task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -8610,6 +8569,8 @@ 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_ncc.F... +Compiling task_rfcf.F... task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8618,14 +8579,7 @@ 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_rfcf.F:117:61: - - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling task_gwmol.F... task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -8642,6 +8596,14 @@ 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_optimize.F:160:63: 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8731,15 +8693,15 @@ Compiling sym_op_get.F... Compiling sym_pr_all.F... Compiling sym_geom_prj.F... -Compiling cross_prod.F... Compiling sym_op_cname.F... +Compiling cross_prod.F... Compiling sym_pr_ops.F... Compiling deter3.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_tr_bs_op.F... Compiling sym_pr_ctab.F... Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... @@ -8756,8 +8718,8 @@ 324 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_mo_ap_op.F... Compiling sym_sym.F... +Compiling sym_mo_ap_op.F... Compiling sym_bas_op.F... Compiling sym_bs_ir_id.F... Compiling sym_sh_pair.F... @@ -8785,10 +8747,6 @@ Compiling ga_mix.F... Compiling ga_list.F... Compiling ga_it_proj.F... -Compiling ga_screen.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) @@ -8797,16 +8755,33 @@ 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... +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_pname.F... Compiling sread.F... Compiling swrite.F... +util_ch_brd.F:35:42: + + 31 | call ga_brdcst(type, ls, mitob1, origin) + | 2 +...... + 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 banner.f... -Compiling util_print.F... -cp util_v_stub.F util_version.F -Compiling util_module_avail.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -8815,28 +8790,15 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(4)). +Compiling util_print.F... +Compiling util_module_avail.F... +cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... -util_ch_brd.F:35:42: - - 31 | call ga_brdcst(type, ls, mitob1, origin) - | 2 -...... - 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_ga_version.F... Compiling util_nwchem_paper.F... Compiling util_nwchem_srcdir.F... Compiling utilc_nwchem_srcdir.c... Compiling mk_fit_xf.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 int_2c_ga.F... Compiling ma_solve.F... Compiling ga_local_mdot.F... @@ -8844,8 +8806,8 @@ Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... -Compiling lcopy.f... Compiling ga_trace_dg.F... +Compiling lcopy.f... Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... @@ -8853,8 +8815,6 @@ Compiling util_rtdb_speak.F... Compiling util_file_copy.c... Compiling util_file_unlink.c... -Compiling util_system.c... -Compiling util_sleep.c... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -8863,8 +8823,7 @@ 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_rtdb_state.F... -Compiling ecce_print.c... +Compiling util_system.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; @@ -8872,7 +8831,7 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -Compiling util_random.F... +Compiling util_sleep.c... util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); @@ -8880,6 +8839,9 @@ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ +Compiling util_rtdb_state.F... +Compiling ecce_print.c... +Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.F... Compiling util_getarg.F... @@ -8899,8 +8861,6 @@ Compiling get_density.F... Compiling moeig_read.F... Compiling util_debug.c... -Compiling util_erf.F... -Compiling util_cflush.c... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -8909,8 +8869,25 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling util_erf.F... +Compiling util_cflush.c... Compiling util_ascii_plot.F... -Compiling util_length_scale.F... +bgj.F:399:60: + + 69 | & 1, itype)) then + | 2 +...... + 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)). +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)). corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -8919,10 +8896,8 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling util_length_scale.F... Compiling ga_it2.F... -Compiling ga_lkain_ext.F... -Compiling ma_print.F... -Compiling freeze_input.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -8955,9 +8930,13 @@ 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.c... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -8966,166 +8945,9 @@ 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... -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_patch_test.F... Compiling util_ndim_test.F... Compiling util_perf_test.F... -Compiling util_test_lu.F... -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 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 util_test_eig.F... -Compiling util_dra_test.F... -Compiling util_eaf_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... -Compiling util_dgeev.F... -Compiling util_nwsort.F... -Compiling util_mygabcast.c... -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_getppn.c... -Compiling util_units.F... -Compiling util_align.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_intrsc2008.F... -util_patch_test.F:626:42: - - 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 1 -...... - 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:629:38: - - 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 1 -...... - 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:649:33: - - 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 1 -...... - 1138 | 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) (COMPLEX(8)/REAL(4)). -util_patch_test.F:785:60: - - 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 1 -...... - 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:821:24: - - 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 1 -...... - 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:822:25: - - 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 1 -...... - 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:403:36: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 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)). -util_patch_test.F:403:41: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 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)). -./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) @@ -9158,6 +8980,7 @@ 1022 | call ga_add_patch( zc(isub), g_y, 1, n, isub, isub, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling util_test_lu.F... ga_it2.F:1039:35: 923 | call ga_scale(g_delta, mone) @@ -9206,54 +9029,6 @@ 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 ao_1prdm_read.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) -Compiling nwmolden.F... -Compiling ao_1prdm_write.F... -Compiling ga_conjg.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... -Compiling util_dpofa.F... -Compiling util_dgedi.F... -Compiling linux_cpu.c... -Compiling linux_shift.F... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -9326,11 +9101,8 @@ 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 linux_random.c... -Compiling erfc.c... -Compiling linux_printaff.c... -Compiling linux_setfpucw.c... -Making all in md5 +Compiling util_test_eig.F... +Compiling util_dra_test.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -9347,14 +9119,198 @@ 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)). +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_eaf_test.F... +util_patch_test.F:626:42: + + 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 1 +...... + 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:629:38: + + 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 1 +...... + 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:649:33: + + 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 1 +...... + 1138 | 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) (COMPLEX(8)/REAL(4)). +util_patch_test.F:785:60: + + 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 1 +...... + 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:821:24: + + 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 1 +...... + 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:822:25: + + 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 1 +...... + 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:403:36: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 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)). +util_patch_test.F:403:41: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 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_sf_test.F... +Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... +Compiling util_xyz.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_ma.F... +Compiling util_mpinap.c... +Compiling ga_lkain_2cpl3_ext.F... +Compiling util_dgeev.F... +Compiling util_nwsort.F... +Compiling util_mygabcast.c... +Compiling util_getppn.c... +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) +Compiling util_units.F... +Compiling util_align.F... +Compiling util_intrsc2008.F... +Compiling util_fadvise.c... +./util_scalapack_info.bash +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... +Compiling util_dpofa.F... +Compiling util_dgedi.F... +Compiling linux_cpu.c... +Compiling linux_shift.F... +Compiling linux_random.c... +Compiling erfc.c... +Compiling linux_printaff.c... +Compiling linux_setfpucw.c... +Making all in md5 Compiling util_version.F... Compiling util_scalapack_info.F... -Compiling md5wrap.c... -Compiling md5.c... -md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] - 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) - | ^~~~~~~~~~~~~~~~~~~~~~ -/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 ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -9405,16 +9361,20 @@ 123 | & acc)) acc = 1d-4*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/libnwcutil.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a md5wrap.o md5.o +Compiling md5wrap.c... +Compiling md5.c... +md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] + 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) + | ^~~~~~~~~~~~~~~~~~~~~~ +/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... Compiling dfill.F... Compiling ifill.f... -Compiling zfill.f... Compiling mabyte_fill.F... +Compiling zfill.f... Compiling ga_it_lsolve.F... util_pack.F:134:28: @@ -9426,11 +9386,12 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). Compiling ga_it_orth.F... Compiling ga_orthog.F... -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.f... Compiling stpr_sjacobi.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a md5wrap.o md5.o Compiling util_memcpy.c... Compiling ga_accback.c... Compiling ga_asymmetr.c... @@ -9440,17 +9401,18 @@ Compiling ga_copy_dz.F... Compiling dgami.f... Compiling util_eri_cholesky.F... +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... -Compiling icopy.f... -Compiling dsum.f... -Compiling dgefa.f... -Compiling zsum.f... util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ +Compiling icopy.f... +Compiling dsum.f... +Compiling dgefa.f... +Compiling zsum.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -9475,33 +9437,6 @@ Compiling peigs_dlasq1.c... Compiling b_ortho.c... Compiling chol_bcst.c... -Compiling choleski9.c... -Compiling conjug22.c... -clustrxx4.c: In function 'clustrinv4_': -clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 84 | DoublePrecision eps; - | ^~~ -clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ -Compiling ci_entry.c... -Compiling de_sym.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; - | ^~~~ pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; @@ -9515,7 +9450,70 @@ pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 231 | Integer il, linfo, me, | ^~~~~ -Compiling exit.c... +clustrxx5.c: In function 'clustrinv5_': +clustrxx5.c:257:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 257 | fprintf( stderr, " me = %ld Internal Error in PEIGS clustrinv. \n", me ); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +clustrxx5.c:258:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 258 | fprintf( stderr, " me = %ld recv_num and/or send_num > 1. \n", me); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +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 +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 +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 ); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +clustrxx5.c:269:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 269 | fprintf( stderr, " me = %ld recv_cl != 0. \n", me); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +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 ); + | ~~^ ~~ + | | | + | long int Integer {aka int} + | %d +clustrxx5.c:326:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] + 326 | fprintf( stderr, " me = %ld Swapping of initial cluster data \n", me); + | ~~^ ~~ + | | | + | 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 +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; + | ^~~~ 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", @@ -9587,88 +9585,35 @@ | ~~~~~~~ | | | Integer {aka int} +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; + | ^~~~ clustrfix.c: At top level: +clustrxx4.c: In function 'clustrinv4_': +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] 62 | static Integer clustr_check(c1, cn, imin, imax) | ^~~~~~~~~~~~ -Compiling exit2.c... -Compiling forLL.c... -clustrxx5.c: In function 'clustrinv5_': -chol_bcst.c: In function 'chol_pipe_bcast': -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 ); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -clustrxx5.c:258:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 258 | fprintf( stderr, " me = %ld recv_num and/or send_num > 1. \n", me); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -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 -Compiling forLU.c... -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 -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ -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 ); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -clustrxx5.c:269:35: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 269 | fprintf( stderr, " me = %ld recv_cl != 0. \n", me); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -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 ); - | ~~^ ~~ - | | | - | long int Integer {aka int} - | %d -clustrxx5.c:326:33: warning: format '%ld' expects argument of type 'long int', but argument 3 has type 'Integer' {aka 'int'} [-Wformat=] - 326 | fprintf( stderr, " me = %ld Swapping of initial cluster data \n", me); - | ~~^ ~~ - | | | - | 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 -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; - | ^~~~ -Compiling inverse.c... -Compiling gmax.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 ) { - | ^~ peigs_dlasq1.c: In function 'peigs_dlasq1': +chol_bcst.c: In function 'chol_pipe_bcast': peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 12 | Integer i, j, iii, me, nproc; | ^~~~~ @@ -9678,7 +9623,30 @@ peigs_dlasq1.c:38:5: note: call to 'fclose' here 38 | fclose(file); | ^~~~~~~~~~~~ -Compiling lu_mxm2.c... +chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 97 | Integer *junk, k, isize; + | ^~~~~ +Compiling choleski9.c... +Compiling ci_entry.c... +Compiling conjug22.c... +Compiling de_sym.c... +choleski9.c: In function 'sub_chol0': +Compiling exit.c... +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 exit2.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 ) { + | ^~ +de_sym.c: In function 'un_load': +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ conjug22.c: In function 'lsl_conjugation2': conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; @@ -9686,43 +9654,37 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ -de_sym.c: In function 'un_load': +Compiling forLL.c... +Compiling forLU.c... +Compiling gmax.c... +Compiling inverse.c... +Compiling lu_mxm2.c... Compiling mapdif.c... -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ -Compiling mapdif1.c... -choleski9.c: In function 'sub_chol0': -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ -Compiling matmax.c... mapdif.c: In function 'mapdif_': mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; | ^~ +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; + | ^~~~~ +inverse.c: In function 'inverseL': +inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 225 | Integer length; + | ^~~~~~ +Compiling mapdif1.c... +Compiling matmax.c... Compiling mdif2b.c... +Compiling mdiff1.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 mdiff1.c... +Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... Compiling mgs5.c... Compiling mxm25.c... -Compiling mdiff2.c... -inverse.c: In function 'pipe_bcst_prev_col': -inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 91 | Integer *junk, *ptr, k, isize; - | ^~~~~ -inverse.c: In function 'inverseL': -inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 225 | Integer length; - | ^~~~~~ Compiling mxm5x.c... memreq.c: In function 'memreq_': memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] @@ -9762,17 +9724,6 @@ Compiling pdspev_c.c... Compiling pdspevx.c... Compiling pdspgv_c.c... -Compiling pdspgvx.c... -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, - | ^~~~~ -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; - | ^~~~~ pdspevx.c: In function 'pdspevx': pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; @@ -9804,61 +9755,73 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ +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 pdspgvx.c... +pdspgv_c.c: In function 'pdspgv': +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ +Compiling pdsptri.c... +Compiling peigs_cmod.f... Compiling pipe_fut.c... Compiling pmmLSL.c... Compiling pmmLUL.c... Compiling pmmlsl2.c... -Compiling pxerbla.c... pmmLSL.c: In function 'pmmLSL': 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; - | ^~~~~ 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; | ^~~~~~ +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 pxerbla.c... Compiling qsort.c... -Compiling resid.c... -Compiling residual.c... pmmlsl2.c: In function 'pmmlsl2': -Compiling sfnorm.c... pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; | ^~~~~~~ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, 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... -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 treesort3.c... +Compiling sorteig.c... +Compiling tred22.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; + | ^ 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... -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 xerbla.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 mapchk.c... -Compiling pdiff.c... -Compiling pgexit.c... -Compiling reducemap.c... mapchk.c: In function 'mapchk_': mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] 59 | for (indx = 0; indx < *n; indx++ ) @@ -9866,26 +9829,15 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -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; + | ^~~~ Compiling pstebz11.c... -Compiling inv_it4.c... -Compiling inv_it5.c... -Compiling inv_it3.c... -Compiling peigs_tldlfact.c... -Compiling clustrf5.c... -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; - | ^~~~~~ pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -9902,11 +9854,14 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -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 inv_it4.c... +Compiling inv_it5.c... +Compiling inv_it3.c... +Compiling peigs_tldlfact.c... +Compiling clustrf5.c... +Compiling r_ritz.c... inv_it5.c: In function 'inv_it5': +Compiling gdot.F... inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 72 | DoublePrecision xj, sep; | ^~~ @@ -9932,10 +9887,13 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -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; - | ^~~~~ +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; + | ^~~~~~ r_ritz.c: In function 'r_ritz_': r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; @@ -9943,24 +9901,10 @@ 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:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] - 451 | sep = xj - xjm; - | ~~~~^~~~~~~~~~ -clustrf5.c:187:19: note: 'xjm' was declared here - 187 | DoublePrecision xjm, eps1; - | ^~~ +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; + | ^~~~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -9973,6 +9917,24 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ +clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] + 451 | sep = xj - xjm; + | ~~~~^~~~~~~~~~ +clustrf5.c:187:19: note: 'xjm' was declared here + 187 | DoublePrecision xjm, eps1; + | ^~~ +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, + | ^~~~ 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) @@ -9991,8 +9953,8 @@ Compiling pairup.f... Compiling xstop.f... (cd ./comm; make) -Compiling mxcombv1.F... Compiling mxbrod.F... +Compiling mxcombv1.F... Compiling mxsubs.F... Compiling sum.F... Compiling maxx.F... @@ -10001,8 +9963,8 @@ Compiling bortho_f.c... Compiling mxm25_f.c... Compiling mxm5x_f.c... -Compiling onenorm_f.c... Compiling mxm88_f.c... +Compiling onenorm_f.c... Compiling ortho_f.c... Compiling pdspev_f.c... Compiling pdspevx_f.c... @@ -10031,8 +9993,8 @@ Compiling bq_input.F... Compiling bq_data.F... Compiling bq_rtdb.F... -Compiling bq_force.F... Compiling bq_main.F... +Compiling bq_force.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: @@ -10055,8 +10017,8 @@ ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libbq.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libbq.a Making libraries in cons -Compiling cons.F... Compiling cons_input.F... +Compiling cons.F... Compiling cons_utils.F... Compiling cons_springs.F... Compiling cons_rtdb.F... @@ -10115,10 +10077,13 @@ Making all in api Compiling cando_sp.F... Compiling exact_mem.F... -Compiling exactd_mem.F... Compiling int_1cg.F... +Compiling exactd_mem.F... Compiling int_1e3ov.F... Compiling int_1estv.F... +Compiling int_2e2c.F... +Compiling int_acc.F... +Compiling int_2e3c.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -10126,14 +10091,11 @@ :9:0: note: this is the location of the previous definition -Compiling int_2e2c.F... -Compiling int_2e3c.F... -Compiling int_acc.F... +Compiling int_canon.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS Warning: "USE_TEXAS" redefined -Compiling int_canon.F... :9:0: note: this is the location of the previous definition @@ -10143,25 +10105,27 @@ Compiling int_init.F... Compiling int_l1e3ov.F... Compiling int_l1eall.F... +Compiling int_l1eke.F... Compiling int_l1eh1.F... Compiling int_l1eov.F... -Compiling int_l1eke.F... Compiling int_l1epe.F... Compiling int_l2e2c.F... -Compiling int_mem.F... -Compiling int_lgen1e.F... Compiling int_l2e3c.F... +Compiling int_lgen1e.F... +Compiling int_mem.F... Compiling int_mpolel.F... Compiling int_mpole.F... Compiling int_nint.F... Compiling int_pgen1e.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_projpole.F... -Compiling int_term.F... -Compiling intd_1eh1.F... -Compiling intd_1eov.F... -Compiling intd_1eke.F... -Compiling int_1er.F... -Compiling intd_2e2c.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -10170,35 +10134,22 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling int_term.F... +Compiling intd_1eh1.F... +Compiling intd_1eov.F... +Compiling intd_1eke.F... +Compiling int_1er.F... +Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... Compiling intd_init.F... Compiling intd_1e3ov.F... Compiling intbd_init4c.F... Compiling intbd_2e4c.F... -Compiling intbdd_2e4c.F... Compiling intbdd_init4c.F... +Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... Compiling intdd_1eh1.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 intdd_1eov.F... -Compiling intdd_2e2c.F... -Compiling intdd_2e4c.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) intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -10215,9 +10166,8 @@ 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_2e3c.F... -Compiling intp_1eke.F... -Compiling intdd_init.F... +Compiling intdd_1eov.F... +Compiling intdd_2e2c.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -10242,19 +10192,15 @@ 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 intp_1eov.F... -Compiling intp_1epe.F... -Compiling intp_2e2c.F... -intdd_init.F:228:51: +intbdd_2e4c.F:236:25: - 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) - | 2 + 236 | call ycopy (numint,eri,1,scr,1) + | 1 ...... - 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_2e3c.F... -Compiling intp_mpole.F... + 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_2e4c.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -10263,6 +10209,14 @@ 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_2e3c.F... +Compiling intdd_init.F... +Compiling intp_1eke.F... +Compiling intp_1epe.F... +Compiling intp_1eov.F... +Compiling intp_2e2c.F... +Compiling intp_2e3c.F... +Compiling intp_mpole.F... Compiling intp_1e1cpe.F... Compiling intp_2e3ct.F... Compiling intp_mpolel.F... @@ -10276,6 +10230,14 @@ Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... Compiling intso_1e.F... +intdd_init.F:228:51: + + 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 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 intd_1eso.F... Compiling int_1epvpe.F... Compiling int_1epxvpe.F... @@ -10291,8 +10253,8 @@ Compiling int_giao_2e.F... Compiling int_pso.F... Compiling int_dso.F... -Compiling intd_1epot.F... Compiling int_ops.F... +Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... Compiling int_angmom.F... @@ -10300,8 +10262,8 @@ Compiling cosmo_screen.F... Compiling int_hf1sp.F... Compiling int_l2e4c.F... -Compiling intb_2e4c.F... Compiling intb_init4c.F... +Compiling intb_2e4c.F... Compiling int_2e4c.F... int_hf1sp.F:597:56: @@ -10326,16 +10288,16 @@ Compiling hf2oi.f... Compiling hf3OIs.f... Compiling hfabc.f... -Compiling hferi.F... Compiling hfctr3.f... +Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... Compiling hfmke.F... Compiling hfmkr.F... +Compiling hfnai.f... Compiling hfset.F... Compiling igamma.F... Compiling hf_print.f... -Compiling hfnai.f... Compiling hfreord_pq.f... Compiling hf1_tran.F... Compiling hf1_er.F... @@ -10495,8 +10457,8 @@ Compiling sp0000.F... Compiling sinfo.F... Compiling sp0001.F... -Compiling sp0011.F... Compiling sp0101.F... +Compiling sp0011.F... Compiling sp0111.F... Compiling tabgen.f... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.lock @@ -10506,8 +10468,8 @@ Compiling hf1d.F... Compiling hf2d.F... Compiling hfd2oi.f... -Compiling hfdkei.F... Compiling hfderi.F... +Compiling hfdkei.F... Compiling hfdnai.f... Compiling hfefi.f... Compiling hf2d_2a.F... @@ -10533,19 +10495,14 @@ Compiling amshift.F... Compiling assemblx.F... Compiling spec_block.F... -Compiling spec_calcint.F... -Compiling cshneg.f... -Compiling spec_destiny.F... Compiling d_datlog.F... -Compiling memoha.F... -Compiling precalc2.F... -Compiling prepint.F... +Compiling cshneg.f... +Compiling spec_calcint.F... big_service.F:805:72: 805 | s=zero | ^ Warning: 'zero' is used uninitialized [-Wuninitialized] -Compiling lab_reorder.F... big_service.F:805:12: 805 | s=zero @@ -10801,471 +10758,568 @@ 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -Compiling shells.F... -Compiling time.f... -Compiling rt123.F... -Compiling texas_stubs.F... -Compiling missing.f... -Compiling zeroint.F... -texas_stubs.F:7:0: +Compiling spec_destiny.F... +spec_calcint.F:102:72: - 7 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined -:9:0: + 102 | call doblock2(ibl,bl(ijblock),idoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:106:72: -note: this is the location of the previous definition -Compiling uniq_pairs.F... -spec_block.F:84:72: + 106 | call doblock2(kbl,bl(klblock),jdoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:111:72: - 84 | * bl(nblock1),nbl1,nbl2,nbl4) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:94:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:111:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:94:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:114:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:114:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:114:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:114:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:114:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:126:72: - 122 | * bl(mxsize),bl(mxpair)) + 126 | call get_nparts(isupb,bl(isbl_part),nparts) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:134:72: - 122 | * bl(mxsize),bl(mxpair)) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:134:72: - 122 | * bl(mxsize),bl(mxpair)) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:136:72: - 122 | * bl(mxsize),bl(mxpair)) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:41:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:136:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:41:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:158:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:158:72: - 1632 | * bl(nklbd),bl(nkled)) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:158:72: - 1632 | * bl(nklbd),bl(nkled)) + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +spec_calcint.F:255:72: - 1632 | * bl(nklbd),bl(nkled)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +spec_calcint.F:255:72: - 1632 | * bl(nklbd),bl(nkled)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +spec_calcint.F:255:72: - 1632 | * bl(nklbd),bl(nkled)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +spec_calcint.F:255:72: - 1632 | * bl(nklbd),bl(nkled)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +spec_calcint.F:255:72: - 1632 | * bl(nklbd),bl(nkled)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:41:72: +spec_calcint.F:255:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:41:72: +Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:255:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:41:72: +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:379:72: - 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) + 379 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idpres' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:45:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:379:72: - 45 | call zerosp(lnijkl,nbls,bl(ibuf),bl(idxnot),nbls2,ngcd) + 379 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:57:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:386:72: - 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:70:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:386:72: - 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:86:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:386:72: - 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:101:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:386:72: - 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:116:72: +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:406:72: - 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + 406 | * bl(isymm),nblspec) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:132:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:406:72: - 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) + 406 | * bl(isymm),nblspec) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:146:72: +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:160:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:174:72: +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:188:72: +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:202:72: +Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:218:72: +Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:230:72: +Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:551:72: - 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:242:72: +Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1404:72: - 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) + 1404 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:254:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1404:72: - 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) + 1404 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -zeroint.F:269:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1455:72: - 269 | * bl(ibut2 ),lsss,lsss,1 ,1) + 1455 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:102:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1455:72: - 102 | call doblock2(ibl,bl(ijblock),idoit) + 1455 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -Compiling transfor.F... -spec_calcint.F:106:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1459:72: - 106 | call doblock2(kbl,bl(klblock),jdoit) + 1459 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:111:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1459:72: - 111 | * isbl_size,isbl_point) + 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:111:72: +spec_calcint.F:893:72: - 111 | * isbl_size,isbl_point) + 893 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:114:72: +spec_calcint.F:897:72: - 114 | * isbdo,bl(isbl_split) ) + 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:114:72: +spec_calcint.F:1793:72: - 114 | * isbdo,bl(isbl_split) ) + 1793 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:114:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1815:72: - 114 | * isbdo,bl(isbl_split) ) + 1815 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:126:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1815:72: - 126 | call get_nparts(isupb,bl(isbl_part),nparts) + 1815 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:134:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1819:72: - 134 | * bl(isbl_copy) ) + 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:134:72: +spec_calcint.F:1819:72: - 134 | * bl(isbl_copy) ) + 1819 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:136:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1237:72: - 136 | * bl(isbl_copy),maxsize) + 1237 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1438:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1237:72: - 1438 | * bl(indx), ijenx,klenx) + 1237 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1456:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1241:72: - 1456 | * bl(indx), ijenx,klenx) + 1241 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1473:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:1241:72: - 1473 | * bl(indx), ijenx,klenx) + 1241 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1491:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:2234:72: - 1491 | * bl(indx), ijenx,klenx) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1506:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:2234:72: - 1506 | * bl(indx),ij3b,kl3b) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1519:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:2234:72: - 1519 | * bl(indx), ij3b,kl3b) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1531:72: +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:2234:72: - 1531 | * bl(indx)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1543:72: +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:41:72: - 1543 | * bl(indx)) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:136:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:41:72: - 136 | * bl(isbl_copy),maxsize) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1555:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +spec_calcint.F:41:72: - 1555 | * bl(indx)) + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) +amshift.F:82:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:141:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 141 | * bl(indxx),lni*lnj,lnk*lnl) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1567:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:168:72: - 1567 | * bl(indx)) + 168 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:180:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 180 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1582:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:195:72: - 1582 | * lck,lcij,bl(indx)) + 195 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:219:72: - 180 | * ibl,bl(ijblock),igo_back ) + 219 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:251:72: - 180 | * ibl,bl(ijblock),igo_back ) + 251 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:299:72: - 180 | * ibl,bl(ijblock),igo_back ) + 299 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1593:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +amshift.F:341:72: - 1593 | * lcl,lcij,bl(indx)) + 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1438:72: - 180 | * ibl,bl(ijblock),igo_back ) + 1438 | * bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1456:72: - 180 | * ibl,bl(ijblock),igo_back ) + 1456 | * bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1604:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1473:72: - 1604 | * lci,lckl,bl(indx)) + 1473 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1615:72: +assemblx.F:1491:72: - 1615 | * lcj,lckl,bl(indx)) + 1491 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -assemblx.F:1626:72: +assemblx.F:1506:72: - 1626 | * lcij,lckl,bl(indx)) + 1506 | * bl(indx),ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:255:72: +spec_block.F:84:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 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) +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) +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: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nqrt' 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_calcint.F:255:72: +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:255:72: +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:255:72: +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:255:72: +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:255:72: +spec_block.F:1632:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:255:72: +Compiling memoha.F... +assemblx.F:1519:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 1519 | * bl(indx), ij3b,kl3b) | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:379:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1531:72: - 379 | * isbl_size,isbl_point) + 1531 | * bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:379:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1543:72: - 379 | * isbl_size,isbl_point) + 1543 | * bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:386:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1555:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 1555 | * bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:386:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1567:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 1567 | * bl(indx)) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:386:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1582:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 1582 | * lck,lcij,bl(indx)) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:386:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1593:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 1593 | * lcl,lcij,bl(indx)) | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:406:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1604:72: - 406 | * bl(isymm),nblspec) + 1604 | * lci,lckl,bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:406:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1615:72: - 406 | * bl(isymm),nblspec) + 1615 | * lcj,lckl,bl(indx)) | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(4) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +assemblx.F:1626:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 1626 | * lcij,lckl,bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) @@ -11466,86 +11520,6 @@ 55 | * bl(ibuf2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' 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) assemblx.F:64:72: 64 | * bl(iaax),bl(ibbx),bl(iccx)) @@ -11576,161 +11550,45 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' 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) -amshift.F:82:72: - - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:141:72: - - 141 | * bl(indxx),lni*lnj,lnk*lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:168:72: - - 168 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:180:72: - - 180 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:195:72: - - 195 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:219:72: - - 219 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:251:72: +Compiling precalc2.F... +texas_face.F:1064:72: - 251 | * bl(indxx),lni,lnj,lnk,lnl) + 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:299:72: +Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(4) +texas_face.F:1463:48: - 299 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:341:72: + 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: - 341 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -Compiling gencon.f... -uniq_pairs.F:73:72: + 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: - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) - | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(4) -uniq_pairs.F:74:72: + 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: - 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: + 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: - 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: + 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: - 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... -Compiling convert.f... -Compiling test_calc2.f... -Compiling screened_op.F... + 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) precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -11811,6 +11669,144 @@ 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) +Compiling prepint.F... +Compiling lab_reorder.F... +Compiling rt123.F... +Compiling shells.F... +Compiling time.f... +Compiling zeroint.F... +Compiling missing.f... +zeroint.F:41:72: + + 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: + + 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: + + 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: + + 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: + + 57 | * bl(ibut2),l01,l02,nfu(nqij)+1,nfu(nqkl)+1 ) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:70:72: + + 70 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:86:72: + + 86 | * bl(ibut2 ),lqij,l02,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:101:72: + + 101 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:116:72: + + 116 | * bl(ibut2 ),l01,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:132:72: + + 132 | * bl(ibut2 ),lij3,l02,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:146:72: + + 146 | * bl(ibut2 ),l01,lkl3,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:160:72: + + 160 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:174:72: + + 174 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:188:72: + + 188 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:202:72: + + 202 | * bl(ibut2 ),lqij,lqkl,ijbeg,klbeg) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:218:72: + + 218 | * bl(ibut2 ),lqmx,l3l,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:230:72: + + 230 | * bl(ibut2 ),lqmx,l3l,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:242:72: + + 242 | * bl(ibut2 ),l3l,lqmx,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:254:72: + + 254 | * bl(ibut2 ),l3l,lqmx,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +zeroint.F:269:72: + + 269 | * bl(ibut2 ),lsss,lsss,1 ,1) + | 1 +Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(4) +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 +Compiling uniq_pairs.F... +Compiling transfor.F... +uniq_pairs.F:73:72: + + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) + | 1 +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(4) +uniq_pairs.F:74:72: + + 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: + + 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: + + 42 | * bl(kl_uniqe) , nkl_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) +Compiling gencon.f... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -11826,45 +11822,11 @@ 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -texas_face.F:1064:72: - - 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) - | 1 -Warning: Type mismatch in argument 'ishell_blk' at (1); passed REAL(8) to INTEGER(4) -texas_face.F:1463:48: - - 1353 | if (rtdb_get(rtdb,'int:txs:icheck',MT_INT,1,int_tmp)) then - | 2 -...... - 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -texas_face.F:1552:19: - - 1552 | common /ganz/ ll9(9) ,na,nn4(4) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (56 vs 336 bytes) -texas_face.F:1159:19: - - 1159 | common /ganz/ lcore,iov,last,nganz(67) - | 1 -Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (280 vs 336 bytes) -texas_face.F:523:25: - - 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (760008 vs 12 bytes) +Compiling derivat.F... +Compiling convert.f... +Compiling test_calc2.f... +Compiling screened_op.F... Compiling trobsa.F... -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) trobsa.F:292:72: 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) @@ -11911,6 +11873,14 @@ Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.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_contract.f... Compiling ecp_cstrans.F... Compiling ecp_down_m.f... @@ -11921,14 +11891,6 @@ Compiling ecp_int1.F... Compiling ecp_int2.F... Compiling ecp_integral.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_matpi.F... Compiling ecp_matpr.F... Compiling ecp_radint0.F... @@ -11958,13 +11920,13 @@ Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... +Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... Compiling ecp_t2_init3.f... Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... -Compiling ecp_t1_Q3pow.F... Compiling ecp_gradient.F... Compiling ecp_grad_a.F... Compiling ecp_grad_b.F... @@ -12008,16 +11970,13 @@ Compiling hnd_giaoh11.F... Compiling hnd_giaol10.F... Compiling hnd_giaos10.F... -Compiling hnd_giaobq10.F... Compiling hnd_giaotv10.F... +Compiling hnd_giaobq10.F... Compiling hnd_giao_init.F... Compiling hnd_giao_1emem.F... Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... -Compiling hnd_jkbcdf.F... -Compiling hnd_oechrg.F... -Compiling hnd_xyzgia.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -12114,6 +12073,9 @@ 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... Compiling hnd_giaxyz.F... Compiling hnd_jkwrys.F... @@ -12140,8 +12102,8 @@ Compiling int_rel_init.F... Compiling rel_input.F... Compiling modelpotential_input.F... -Compiling get_modelpotential_params.F... Compiling set_modelpotential_params.F... +Compiling get_modelpotential_params.F... Compiling calc_modelpotential.F... rel_input.F:80:64: @@ -12154,7 +12116,6 @@ Compiling rel_onel.F... Compiling rel_mpole.F... Compiling rel_pvp.F... -Compiling rel_pot2.F... Compiling rel_pot.F... rel_onel.F:9:19: @@ -12164,6 +12125,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... Compiling rel_SSLL.F... @@ -12173,9 +12135,6 @@ 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... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -12184,7 +12143,7 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_SSLLd.F... +Compiling rel_oneld_cosmo.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -12193,6 +12152,9 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_2e4cd_sf.F... +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 @@ -12200,8 +12162,8 @@ Making all in dk Compiling int_1edk_ga.F... Compiling dk_input.F... -Compiling int_pxvp_ga.F... Compiling dkdiv_energy.F... +Compiling int_pxvp_ga.F... Compiling int_1edkso_ga.F... Compiling bas_create_uncont.F... dk_input.F:110:61: @@ -12212,14 +12174,14 @@ 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 @@ -12235,10 +12197,18 @@ Compiling hamild.F... Compiling outpud.F... Compiling teigd.F... -Compiling atomd.F... Compiling denmad.F... Compiling jacod.F... Compiling pdfded.F... +Compiling atomd.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 tracd.F... Compiling cmergd.F... Compiling densid.F... @@ -12248,14 +12218,6 @@ Compiling trafsd.F... Compiling creded.F... Compiling square.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 tramad.F... Compiling datoms.F... Compiling guess_mem.F... @@ -12279,17 +12241,34 @@ Compiling scf.F... Compiling scf_input.F... Compiling schwarz_init.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_lindep.F:69:51: + + 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 2 +...... + 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)). +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 vectors_inp.F... Compiling int_1e_ga.F... Compiling schwarz_pr.F... Compiling ga_orth_mos.F... -Compiling schwarz_tidy.F... -Compiling int2e_balance.F... -Compiling vectors.F... -Compiling scf_sym_scr.F... -Compiling ga_cont_blk.F... -Compiling mull_pop.F... -Compiling matrix_exp.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -12298,7 +12277,6 @@ 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling scf_pstat.F... vectors_inp.F:248:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -12307,33 +12285,9 @@ 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)). -scf_input.F:52:60: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -scf_input.F:79:64: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling schwarz_max.F... -Compiling movecs_proj.F... -Compiling movecs_rotate.F... -scf_lindep.F:69:51: - - 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 2 -...... - 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 schwarz_tidy.F... +Compiling int2e_balance.F... +Compiling vectors.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -12342,6 +12296,7 @@ 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 scf_sym_scr.F... scf.F:307:56: 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) @@ -12350,8 +12305,18 @@ 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 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... Compiling movecs_molden.F... Compiling ao_fock_2e.F... +Compiling movecs_lock.F... +Compiling fock_2e.F... +Compiling fock_2e_et.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -12360,14 +12325,8 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling movecs_lock.F... -Compiling fock_2e.F... -Compiling fock_2e_et.F... Compiling fock_2e_a.F... Compiling print_aoints.F... -Compiling fock_2e_b.F... -Compiling fock_upd_blk.F... -Compiling fock_2e_cdf.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -12392,10 +12351,6 @@ 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 fock_get_blk.F... -Compiling scf_vec_guess.F... -Compiling rohf.F... -Compiling rohf_nr_sol.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -12444,12 +12399,18 @@ 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_2e_b.F... +Compiling fock_2e_cdf.F... +Compiling fock_upd_blk.F... +Compiling fock_get_blk.F... +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... Compiling rohf_precon.F... Compiling rohf_shift.F... -Compiling rohf_step.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -12546,23 +12507,9 @@ 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_step.F... Compiling rohf_rotate.F... Compiling scf_get_info.F... -Compiling rohf_hscale.F... -Compiling rohf_hxx.F... -Compiling fock_2e_file.F... -Compiling rohf_fock.F... -Compiling rohf_fock2g.F... -Compiling scf_movecs.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_h1e.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -12611,25 +12558,30 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... -Compiling movecs_phase.F... -Compiling riscf_fock.F... -Compiling riscf_init.F... -Compiling riscf_list.F... -Compiling riscf_tidy.F... -Compiling riscf_trans.F... -scf_movecs.F:94:40: +rohf.F:135:14: - 16 | $ g_movecs)) - | 2 + 135 | $ int_mb(k_irs), nmo) + | 1 ...... - 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 do_riscf.F... -Compiling riscf_dovecs.F... + 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... +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 scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -12662,11 +12614,33 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +scf_movecs.F:94:40: + + 16 | $ g_movecs)) + | 2 +...... + 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rohf_hessv2.F... +Compiling rohf_dens.F... +Compiling movecs_phase.F... +Compiling riscf_fock.F... +Compiling riscf_init.F... +Compiling riscf_list.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 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_hessv2.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -12715,7 +12689,6 @@ 333 | $ g_tmp2, 1, nopen, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling print_integ_list.F... rohf_hessv2.F:487:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -12724,6 +12697,15 @@ 487 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling uhf.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)). rohf_hessv2.F:488:14: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -12780,44 +12762,13 @@ 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) +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... +Compiling print_integ_list.F... Compiling print_1eints.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_square.F... Compiling riscf_io.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)). -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 movecs_pr_anal.F... -Compiling rohf_lagr.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_diis.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -12826,6 +12777,7 @@ 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)). +Compiling movecs_pr_anal.F... rohf_scat.F:148:26: 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) @@ -12858,52 +12810,15 @@ 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 rhf_fock.F... -Compiling multipole.F... -Compiling ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling localize.F... -Compiling int_dip_ga.F... -Compiling fock_xc.F... -Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.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 rohf_hessv3.F... -Compiling fock_2e_cam.F... -Compiling ga_get2eri.F... -Compiling scf_frozemb.F... -Compiling print_integrals.F... -rohf_diis.F:164:23: - - 164 | $ g_movecs, 0.d0, g_tmp ) - | 1 -...... - 414 | $ g_tmp2, 0.d0, g_tmp1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:167:54: +riscf_square.F:75:57: - 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, - | 1 + 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) + | 2 ...... - 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:174:34: - - 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 rohf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... + 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... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -12912,7 +12827,6 @@ 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)). -Compiling uhf_hessv2_ext.F... vectors.F:1162:41: 1156 | ierr = eaf_write(unitno, offset, len1,lgth) @@ -12929,7 +12843,6 @@ 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)). -Compiling uhf_precond_ext.F... vectors.F:77:41: 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) @@ -12962,7 +12875,24 @@ 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_dump_evp_input.F... +Compiling rohf_diis.F... +Compiling rhf_fock.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +Compiling localize.F... +Compiling int_dip_ga.F... +Compiling fock_xc.F... +Compiling fock_j_fit.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 rohf_jkfac.F... fock_xc.F:117:54: 103 | & calc_type)) then @@ -12971,18 +12901,11 @@ 117 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling cosmo_fock.F... -Making all in fast fock_xc.F:194:28: 194 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) | 1 Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_j_fit.F:17:45: - - 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) - | 1 -Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) fock_xc.F:205:44: 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, @@ -13020,6 +12943,116 @@ 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) +fock_j_fit.F:17:45: + + 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) + | 1 +Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) +Compiling uhf_jkfac.F... +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +rohf_diis.F:164:23: + + 164 | $ g_movecs, 0.d0, g_tmp ) + | 1 +...... + 414 | $ g_tmp2, 0.d0, g_tmp1 ) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_diis.F:167:54: + + 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, + | 1 +...... + 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_diis.F:174:34: + + 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 ga_get2eri.F... +Compiling scf_frozemb.F... +Compiling print_integrals.F... +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) +localize.F:80:24: + + 80 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 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) +localize.F:85:24: + + 85 | 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) +localize.F:87:24: + + 87 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) + | 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) +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) fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -13068,6 +13101,8 @@ 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 rohf_hessv2_ext.F... +Compiling rohf_hessv3_ext.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -13121,94 +13156,7 @@ 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) -localize.F:80:24: - - 80 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 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) -localize.F:85:24: - - 85 | 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) -localize.F:87:24: - - 87 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) - | 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) -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) +Compiling uhf_hessv2_ext.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -13297,6 +13245,20 @@ 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_precond_ext.F... +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... +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) @@ -13318,7 +13280,6 @@ Compiling comp4_ext.F... Compiling schwarz_sh.F... Compiling int2e_file.F... -Compiling ao_replicated.F... fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -13339,8 +13300,9 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) -Compiling xlm_poles.F... +Compiling ao_replicated.F... Compiling cheby.F... +Compiling xlm_poles.F... Compiling fastj.F... Compiling anlfit.F... Compiling cart_trans.F... @@ -13351,8 +13313,6 @@ Compiling fastj_direct.F... Compiling fastj_range.f... Compiling newfmm.F... -Compiling potential.F... -Compiling sint.F... vsint.F:999:72: 999 | n4=n5 @@ -13393,16 +13353,6 @@ 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) -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) newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -13419,6 +13369,8 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling potential.F... +Compiling sint.F... fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -13435,6 +13387,16 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +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) fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -13494,17 +13456,23 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libgradients.a Making libraries in moints Compiling atwtest.F... -Compiling direct_mp2.F... Compiling mointdriver.F... +Compiling direct_mp2.F... Compiling moints_1e.F... -Compiling moints_dbg.F... Compiling moints_gsh1.F... +Compiling moints_dbg.F... Compiling moints_mem.F... Compiling moints_mp2.F... Compiling moints_stats.F... Compiling moints_full.F... -Compiling sifs0.F... -Compiling sifs1.F... +mointdriver.F:96:28: + + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 +...... + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -13513,6 +13481,8 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling sifs0.F... +Compiling sifs1.F... moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -13545,30 +13515,6 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 -...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -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)). -sifs1.F:1371:13: - - 911 | & fcore, ibitv, ierr ) - | 2 -...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -13598,6 +13544,22 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(4) +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)). +sifs1.F:1371:13: + + 911 | & fcore, ibitv, ierr ) + | 2 +...... + 1371 | & wdummy, idummy, ierr ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling moints_cutil.c... Compiling moints_aodisk.F... Compiling moints_2x.F... @@ -13755,6 +13717,22 @@ 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)). +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)). conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -13787,22 +13765,38 @@ 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)). -cdft_inp.F:71:54: +occup_input.F:196:52: - 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) - | 2 + 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 ...... - 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: + 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)). +dft_rdinput.F:99:52: - 66 | if (.not. rtdb_put(rtdb,'dft:dl_conv', mt_dbl, 1, dl_conv)) - | 2 + 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 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)). + 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)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -13859,38 +13853,14 @@ 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) -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: +xc_inp.F:4094:55: - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 + 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) + | 2 ...... - 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) - | 1 + 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)). -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)). dft_inpana.F:1093:28: 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) @@ -13907,14 +13877,6 @@ 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)). -xc_inp.F:4094:55: - - 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) - | 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)). 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 @@ -13923,22 +13885,13 @@ Compiling dft_swapab.F... Compiling dft_main0d.F... Compiling dft_scf.F... -Compiling print_irrep_occp.F... Compiling dft_fockbld.F... -Compiling dft_scfutil.F... +Compiling print_irrep_occp.F... Compiling dft_symbr.F... +Compiling dft_scfutil.F... Compiling dft_pstat.F... -Compiling fukui.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... +Compiling fukui.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -13987,27 +13940,26 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling dft_dump_info.F... +Compiling dft_diagn.F... +Compiling dft_fant.F... +Compiling dft_printinfo.F... +Compiling dft_fock_efield.F... +Compiling dft_frac_mo.F... +Compiling dft_nwmolden.F... dft_fock_efield.F:95:72: 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -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: +dft_canorg.F:221:53: - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 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)). + 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)). dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -14021,6 +13973,22 @@ 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_main0d.F:118:59: + + 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) + | 2 +...... + 118 | 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)/REAL(8)). +dft_main0d.F:140:50: + + 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) + | 2 +...... + 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)). dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -14061,6 +14029,7 @@ 741 | 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)). +Compiling dft_spinflip.F... dft_scf.F:1099:62: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -14117,14 +14086,6 @@ 2444 | if (.not. rtdb_get(rtdb,'dft:owstart',mt_int,2,owstart)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_main0d.F:118:59: - - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 -...... - 118 | 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)/REAL(8)). dft_scf.F:2446:51: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -14133,25 +14094,26 @@ 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_main0d.F:140:50: +Compiling dft_quickguess.F... +dft_frac_mo.F:59:9: - 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) - | 2 + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 ...... - 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)). -dft_canorg.F:221:53: + 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: - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 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)). + 98 | call ga_brdcst(1984, eval, ispin, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling dft_dencvg.F... -Compiling dft_densm.F... Compiling dft_invdiag.F... +Compiling dft_densm.F... Compiling dft_mxovl.F... Compiling dft_mxspin_ovlp.F... Compiling dft_s2_value.F... @@ -14201,13 +14163,6 @@ Compiling dft_roks_fock.F... Compiling dft_roks_hessv_2e.F... Compiling dft_roks_hessv.F... -Compiling dft_roks_hessv_xx.F... -Compiling dft_roks_nr_solve.F... -Compiling dft_roks_search_precond.F... -Compiling dft_roks_step_energy.F... -Compiling dft_uks_energy.F... -Compiling dft_uks_hessv_2e.F... -Compiling dft_uks_hessv.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -14216,9 +14171,6 @@ 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_uks_nr_solve.F... -Compiling dft_uks_search_precond.F... -Compiling dft_uks_step_energy.F... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -14227,6 +14179,17 @@ 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling dft_roks_hessv_xx.F... +Compiling dft_roks_nr_solve.F... +dft_roks_energy.F:108:45: + + 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 +...... + 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling dft_roks_search_precond.F... dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -14267,22 +14230,6 @@ 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_energy.F:108:45: - - 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 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)). -dft_uks_energy.F:331:49: - - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 -...... - 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_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -14307,6 +14254,21 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling dft_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_uks_energy.F:331:49: + + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 +...... + 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. @@ -14330,17 +14292,59 @@ Compiling diis_driver_so.F... Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... -Compiling diis_hamwgt_so.F... Compiling diis_core_so.F... +Compiling diis_hamwgt_so.F... Compiling diis_refvec_so.F... Compiling movecs_anal_so.F... Compiling getv_coul.F... -Compiling getv_exch0.F... -Compiling getv_exchX.F... -Compiling getv_exchY.F... -Compiling getv_exchZ.F... -Compiling getv_dftxc.F... -Compiling sym_mo_adapt_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) diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -14405,6 +14409,14 @@ 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) +grad_force_so.F:269:63: + + 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 268 | $ ocdfit = .false. + 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -14421,22 +14433,10 @@ 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) -sym_mo_adapt_so.F:436:30: - - 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') - | 2 - 436 | call ga_igop(msg_sym_2, irs, nvec, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_char_tab_so.F... -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... -Compiling dft_scf_utils_so.F... +Compiling getv_exch0.F... +Compiling getv_exchX.F... +Compiling getv_exchY.F... +Compiling getv_exchZ.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -14453,73 +14453,9 @@ 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_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)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -dft_frac_mo_so.F:59:9: - - 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) - | 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_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_dftxc.F... +Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -14536,12 +14472,38 @@ 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 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... +sym_mo_adapt_so.F:436:30: + + 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') + | 2 + 436 | call ga_igop(msg_sym_2, irs, nvec, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling 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... +dft_frac_mo_so.F:59:9: + + 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 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_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 Making all in coulomb -Compiling dft_3cincor.F... Compiling dft_mem3c.F... +Compiling dft_3cincor.F... Compiling dft_fitcd.F... Compiling dft_fitvc.F... Compiling dft_genspm.F... @@ -14576,15 +14538,8 @@ Compiling chk_dens.F... Compiling xc_util.F... Compiling xc_chkdispauto.F... -Compiling xc_vdw_init.F... Compiling 2ndDerivB97.c... -2ndDerivB97.c: In function 'dft_xckernel_cb97_': -2ndDerivB97.c:499:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] - 499 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ -2ndDerivB97.c:499:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] - 499 | double Gec_a0=0.0,Gec_b0=0.0; - | ^~~~~~ +Compiling xc_vdw_init.F... xc_util.F:368:55: 363 | xc_getxcfac=rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, @@ -14601,23 +14556,38 @@ 463 | if (.not.rtdb_put(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +2ndDerivB97.c: In function 'dft_xckernel_cb97_': +2ndDerivB97.c:499:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] + 499 | double Gec_a0=0.0,Gec_b0=0.0; + | ^~~~~~ +2ndDerivB97.c:499:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] + 499 | double Gec_a0=0.0,Gec_b0=0.0; + | ^~~~~~ Compiling xc_eval_basis.F... Compiling a_dist.F... Compiling eumac.F... -Compiling qdist.F... Compiling scat_mat.F... -Compiling setACmat.F... +Compiling qdist.F... Compiling xc_becke88.F... +Compiling setACmat.F... Compiling xc_dirac.F... Compiling xc_bnl.F... Compiling xc_dirac_screened.F... Compiling xc_fitv.F... Compiling xc_hfexch.F... Compiling xc_lebedev.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_lyp88.F... Compiling xc_perdew86.F... -Compiling xc_pw91lda.F... Compiling xc_perdew91.F... +Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... Compiling xc_rhogen.F... Compiling xc_tabcd.F... @@ -14626,19 +14596,8 @@ 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, @@ -14649,6 +14608,9 @@ 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... @@ -14702,8 +14664,8 @@ Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... -Compiling xc_3rd_deriv.F... Compiling steric_energy.F... +Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... @@ -14777,6 +14739,27 @@ Compiling dft_utilmap.F... Compiling dft_genutils.F... Compiling dft_cholinv.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)). dft_genutils.F:45:72: 45 | $ call errquit (pname//"n1 must equal n2") @@ -14803,27 +14786,6 @@ 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 @@ -14838,35 +14800,6 @@ Compiling grid_setang.F... Compiling grid_invariant.F... Compiling grid_list.F... -Compiling grid_setspac_params.F... -Compiling grid_acc_def.F... -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... -Compiling grid_init.F... -Compiling grid_loop.F... -grid_update_rtdb.F:33:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_update_rtdb.F:36:66: - - 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) - | 2 -...... - 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) grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -14875,16 +14808,8 @@ 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_xcfit.F... -Compiling dftg_loop.F... -grid_init.F:83:22: - - 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 2 -...... - 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling grid_setspac_params.F... +Compiling grid_acc_def.F... grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -14893,6 +14818,7 @@ 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) +Compiling grid_memory.F... grid_invariant.F:107:22: 107 | call ycopy(9,qrot,1,c,1) @@ -14901,22 +14827,8 @@ 151 | call ycopy(9,0d0,0,qrot, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_acc_def.F:336:57: - - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -grid_acc_def.F:598:56: - - 420 | & job_grid_acc)) - | 2 -...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling grid_tasks.F... +Compiling grid_update_rtdb.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -14941,24 +14853,69 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_update_rtdb.F:33:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 33 | if (.not. rtdb_put(rtdb,'dft:nrad', mt_int, dft_ntags_bsmx, nrad)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_update_rtdb.F:36:66: + + 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) + | 2 +...... + 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) +grid_acc_def.F:336:57: + + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +grid_acc_def.F:598:56: + + 420 | & job_grid_acc)) + | 2 +...... + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling grid_gen_pts.F... +Compiling grid_setspac.F... +Compiling grid_neighb.F... +Compiling grid_cleanup.F... +Compiling grid_finpts.F... +Compiling grid_gaussq.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)) + | 2 +...... + 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling grid_pscreen.F... Compiling grid_sphere.F... Compiling grid_ssw.F... Compiling grid_sswold.F... -Compiling grid_beckew.F... Compiling grid_signf.F... Compiling grid_quadvw.F... +Compiling grid_beckew.F... Compiling grid_quadvw1.F... Compiling grid_bucket.F... Compiling grid_utils.F... Compiling grid_sympts.F... Compiling grid_qpts.F... 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) @@ -14967,6 +14924,37 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling grid_quadv0a.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) +Compiling grid_quadv0b.F... +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) grid_quadv0a.F:237:34: 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes @@ -14975,6 +14963,7 @@ 274 | call ga_dgop(2015, q_becke , ncenters, '+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling grid_quadvc.F... grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -15039,35 +15028,8 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0.F: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... 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 @@ -15083,35 +15045,6 @@ 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_gridv0b.F:332:22: - - 294 | & natoms, 1,1,1, - | 2 -...... - 332 | N natoms, curatoms, ncuratoms, 1, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dftg_gridv0b.F:574:14: - - 549 | & 0d0,0,3*ncuratoms, - | 2 -...... - 574 | & curatoms, ncuratoms, 1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -15130,6 +15063,19 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) +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)) @@ -15162,17 +15108,47 @@ 657 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dftg_gridv0b.F:332:22: + + 294 | & natoms, 1,1,1, + | 2 +...... + 332 | N natoms, curatoms, ncuratoms, 1, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dftg_gridv0b.F:574:14: + + 549 | & 0d0,0,3*ncuratoms, + | 2 +...... + 574 | & curatoms, ncuratoms, 1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... -Compiling dftg_grad2.F... Compiling dint_block_j.F... +Compiling dftg_grad2.F... Compiling j_nucder_gen.F... Compiling dftg_beckew.F... -Compiling dftg_wderiv.F... Compiling dftg_gridssw.F... +Compiling dftg_wderiv.F... Compiling dftg_gridsswold.F... Compiling dftg_signf.F... -Compiling dftg_quadv0b_adft.F... +dftg_cdfit.F:31:43: + + 31 | & iga_dens, force, 0d0, 0, 0d0, + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) +dftg_cdfit.F:31:48: + + 31 | & iga_dens, force, 0d0, 0, 0d0, + | 1 +Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) +dftg_cdfit.F:31:51: + + 31 | & iga_dens, force, 0d0, 0, 0d0, + | 1 +Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) dftg_grad2.F:35:45: 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, @@ -15183,6 +15159,7 @@ 35 | call dftg_grad2_gen(d_ija, d_kla, frc, hess, g_dj, g_dens, | 1 Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) +Compiling dftg_quadv0b_adft.F... j_nucder_gen.F:21:55: 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) @@ -15193,21 +15170,6 @@ 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_cdfit.F:31:43: - - 31 | & iga_dens, force, 0d0, 0, 0d0, - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) -dftg_cdfit.F:31:48: - - 31 | & iga_dens, force, 0d0, 0, 0d0, - | 1 -Warning: Rank mismatch in argument 'g_dj' at (1) (rank-2 and scalar) -dftg_cdfit.F:31:51: - - 31 | & iga_dens, force, 0d0, 0, 0d0, - | 1 -Warning: Rank mismatch in argument 'db' at (1) (rank-3 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 @@ -15222,18 +15184,6 @@ 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... -Compiling tddft_oscstr.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -15250,7 +15200,6 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling tddft_checkpoint.F... tddft_iguess.F:172:64: 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) @@ -15267,7 +15216,6 @@ 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)). -Compiling tddft_restart.F... tddft_energy.F:308:56: 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) @@ -15276,7 +15224,6 @@ 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling tddft_s2.F... tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -15285,7 +15232,6 @@ 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_simpleso.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -15358,11 +15304,22 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... -Compiling tddft_prod_v.F... -Compiling tddft_basis.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... +Compiling tddft_oscstr.F... +Compiling tddft_checkpoint.F... +Compiling tddft_restart.F... +Compiling tddft_s2.F... +Compiling tddft_simpleso.F... tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -15395,6 +15352,11 @@ 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... +Compiling tddft_dipole.F... +Compiling tddft_prod_v.F... +Compiling tddft_basis.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -15427,14 +15389,6 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -tddft_prod_v.F:161:51: - - 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) - | 2 - 160 | & lecut = .false. - 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_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -15451,6 +15405,14 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +tddft_prod_v.F:161:51: + + 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) + | 2 + 160 | & lecut = .false. + 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)). Compiling tddft_fock_fit.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a tddft_energy.o tddft_input.o tddft_init.o tddft_memory.o tddft_iguess.o tddft_dump.o tddft_davidson.o tddft_transfm.o tddft_contract.o tddft_epsilon.o tddft_subspace.o tddft_diagon.o tddft_residual.o tddft_analysis.o tddft_dftinit.o tddft_finalize.o tddft_schmidt.o tddft_fold.o tddft_bdtensor.o tddft_patch.o tddft_civecs_phase.o tddft_oscstr.o tddft_checkpoint.o tddft_restart.o tddft_s2.o tddft_simpleso.o tddft_lanczos.o tddft_lanczos_tda.o tddft_dipole.o tddft_prod_v.o tddft_basis.o tddft_fock_fit.o @@ -15467,17 +15429,15 @@ Compiling tddft_grad_root_e.F... Compiling tddft_grad_mo.F... Compiling tddft_grad_xy.F... +tddft_gradient.F:154:55: + + 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 2 +...... + 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling tddft_grad_load_mo.F... -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... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -15486,17 +15446,6 @@ 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_solve_product.F... -Compiling tddft_grad_solve_precond.F... -Compiling tddft_grad_compute_p.F... -tddft_gradient.F:154:55: - - 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). tddft_gradient.F:475:61: 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -15513,10 +15462,12 @@ 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... -Compiling tddft_grad_get_dens.F... +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... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -15541,6 +15492,7 @@ 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... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -15549,6 +15501,15 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling tddft_grad_mat_to_vec.F... +Compiling tddft_grad_solve.F... +Compiling tddft_grad_epsilon.F... +Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... +Compiling tddft_grad_compute_w.F... +Compiling tddft_grad_g.F... +Compiling tddft_grad_compute_dao.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -15557,6 +15518,7 @@ 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... Compiling tddft_grad_grad_1e.F... Compiling tddft_grad_grad_2e.F... @@ -15564,36 +15526,6 @@ 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... -Compiling tddft_grad_solve_save_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_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)). tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -15618,6 +15550,36 @@ 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_anti_symmetrize.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_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 @@ -15634,18 +15596,17 @@ Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_EFGZ4_SO.F... Compiling calc_zora_EFGZ4_SO.F... +dft_zora_utils.F:281:32: + + 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! 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 dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... 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... -Compiling dft_zora_Hyperfine.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: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -15662,18 +15623,6 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling calc_EFG.F... -dft_zora_utils.F:281:32: - - 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! 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 calc_zora_sf.F... -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -15681,32 +15630,12 @@ 284 | call ga_dgop(20166103, ener_scal, 1, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_zora_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 get_ints_zora.F... -Compiling zora_recalc.F... -dft_zora_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -...... - 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)). +Compiling dft_zora_EPR.F... +Compiling dft_zora_EPR-NMR_tools.F... +Compiling zora_getv_EPR.F... +Compiling calc_zora_EPR.F... +Compiling dft_zora_Hyperfine.F... +Compiling zora_getv_HFine.F... dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -15763,6 +15692,23 @@ 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)). +dft_zora_NMR.F:1086:37: + + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 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)). +Compiling calc_zora_HFine.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -15779,6 +15725,14 @@ 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_EPR.F:47:32: + + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -15795,6 +15749,14 @@ 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... 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 @@ -15815,8 +15777,8 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_vspec.o dft_vspec_so.o dft_xps.o dft_polfromsos.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making all in rt_tddft -Compiling rt_tddft.F... Making all in matutils +Compiling rt_tddft.F... rt_tddft.F:60:9: 56 | & cam_exch)) cam_exch=.false. @@ -15835,25 +15797,26 @@ Compiling zmat_inv.F... Compiling zmat_checksum.F... Compiling zmat_spectral_range.F... -Compiling zmat_max_abs_elem.F... -Compiling zmat_compare.F... -Compiling elem_compare.F... -Compiling calc_array_partitioning.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_spectral_range.F:55:72: 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_max_abs_elem.F:47:72: +pack_buffer2ga.F:138:39: - 47 | $ call errquit (pname//"n1 must equal n2") + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + | 2 +...... + 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +zmat_checksum.F:44:72: + + 44 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling zmat_max_abs_elem.F... +Compiling zmat_compare.F... pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -15872,14 +15835,13 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -pack_buffer2ga.F:138:39: +Compiling elem_compare.F... +zmat_max_abs_elem.F:47:72: - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). + 47 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling calc_array_partitioning.F... zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -15973,18 +15935,6 @@ 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_zora_scale.F... -Compiling rt_tddft_project.F... -Compiling rt_tddft_zdens_tot_movecs.F... -Compiling rt_tddft_restart.F... -Compiling rt_tddft_checkpoint.F... -Compiling rt_tddft_mocap.F... -Compiling rt_tddft_calc_dip_contribs.F... -Compiling rt_tddft_spatialcap.F... -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -16035,30 +15985,23 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -rt_tddft_calc_dip_contribs.F:207:25: +Compiling rt_tddft_vec_quad.F... +Compiling rt_tddft_excite.F... +Compiling rt_tddft_checkpoint.F... +Compiling rt_tddft_zora_scale.F... +Compiling rt_tddft_project.F... +Compiling rt_tddft_zdens_tot_movecs.F... +Compiling rt_tddft_restart.F... +rt_tddft_calc.F:363:31: - 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) - | 2 + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 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: - - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -rt_tddft_restart.F:284:31: - - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 -...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + 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_mocap.F... +Compiling rt_tddft_calc_dip_contribs.F... rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -16089,50 +16032,33 @@ 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_excite.F:376:47: - - 376 | val = val * rt_tddft_hann_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:378:51: - - 378 | val = val * rt_tddft_gaussian_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:380:51: - - 380 | val = val * rt_tddft_sin2ramp_window (field, tt) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_excite.F:80:72: - - 80 | call rt_tddft_update_fields (params, tt) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_excite.F:94:33: +rt_tddft_restart.F:240:29: - 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha - | 1 + 237 | call ga_brdcst(100001, it_in, msglen, 0) + | 2 ...... - 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.F:363:31: + 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: - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") | 2 ...... - 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + 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: +Compiling rt_tddft_spatialcap.F... +rt_tddft_calc_dip_contribs.F:207:25: - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 + 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) + | 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)). + 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_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -16163,6 +16089,42 @@ 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_excite.F:376:47: + + 376 | val = val * rt_tddft_hann_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:378:51: + + 378 | val = val * rt_tddft_gaussian_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:380:51: + + 380 | val = val * rt_tddft_sin2ramp_window (field, tt) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_excite.F:80:72: + + 80 | call rt_tddft_update_fields (params, tt) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_excite.F:94:33: + + 94 | call rt_tddft_vec_zero (params%geom(igeom)%vec(1)) !alpha + | 1 +...... + 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_complex_evals.F:246:29: + + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 +...... + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). rt_tddft_project.F:221:72: 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) @@ -16293,22 +16255,6 @@ 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_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_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_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -16333,6 +16279,32 @@ 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_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_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_field.F:218:72: + + 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) + | 1 +Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) +rt_tddft_input_field.F:467:72: + + 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.F:136:22: 65 | $ mt_int,1,nfields)) @@ -16356,16 +16328,6 @@ 404 | $ "invalid exponentiation method: "//method) | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input_field.F:218:72: - - 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) - | 1 -Warning: Type mismatch in argument 'field' at (1); passed TYPE(rt_field_t) to TYPE(rt_field_t) -rt_tddft_input_field.F:467:72: - - 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) @@ -16382,10 +16344,10 @@ Compiling rt_tddft_init_geoms.F... Compiling rt_tddft_init_rtdb.F... Compiling rt_tddft_init_check_params.F... -Compiling rt_tddft_init_overlap_canorg.F... -Compiling task_rt_tddft.F... Compiling rt_tddft_init_common.F... +Compiling rt_tddft_init_overlap_canorg.F... Compiling rt_tddft_clean.F... +Compiling task_rt_tddft.F... rt_tddft_init_rtdb.F:38:22: 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// @@ -16394,6 +16356,11 @@ 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 @@ -16402,11 +16369,6 @@ 79 | $ mt_log, 1, dft_converged)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -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 @@ -16443,18 +16405,18 @@ Compiling exp_pseries.F... Compiling prop_euler.F... Compiling prop_magnus_exp_bch.F... -Compiling prop_magnus_exp_bch_scaled.F... Compiling prop_magnus_ord2_interpol.F... +Compiling prop_magnus_exp_bch_scaled.F... Compiling prop_magnus_ord2_step.F... Compiling prop_rk4.F... -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) -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) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock @@ -16504,8 +16466,8 @@ Compiling zfock_os_exch.F... Compiling zfock_os_dftxc.F... Compiling rt_tddft_os_init.F... -Compiling rt_tddft_os_confirm.F... Compiling rt_tddft_os_prop.F... +Compiling rt_tddft_os_confirm.F... Compiling rt_tddft_os_tdfock.F... Compiling rt_tddft_os_checkpoint.F... Compiling rt_tddft_os_print.F... @@ -16558,23 +16520,14 @@ Making all in x2c Compiling calc_x2c_w_scalar.F... Compiling x2c_getw_scalar.F... -Compiling x2c_getw_efg_scalar.F... Compiling x2c_getw_moment_scalar.F... +Compiling x2c_getw_efg_scalar.F... Compiling calc_x2c_1e_scalar_ga.F... Compiling calc_x2c_efg_scalar.F... Compiling calc_x2c_moment_scalar.F... Compiling calc_x2c_wefg_scalar.F... Compiling calc_x2c_wmoment_scalar.F... Compiling calc_x2c_hfc_scalar.F... -Compiling write_x2c_pc_dip.F... -Compiling read_x2c_pc_dip.F... -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_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) @@ -16620,6 +16573,15 @@ 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: + + 688 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +Compiling write_x2c_pc_dip.F... +Compiling read_x2c_pc_dip.F... +Compiling x2c_utils.F... +Compiling x2c_scf.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a 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 @@ -16637,18 +16599,25 @@ Compiling rimp2_xf.F... Compiling close_3ci.F... Compiling open_3ci.F... -Compiling get_3cints.F... Compiling put_3cints.F... +Compiling get_3cints.F... Compiling rimp2.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 dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... -Compiling pr_corr_map.F... Compiling rimp2_timers.F... +Compiling pr_corr_map.F... Compiling prog_report.F... Compiling xf3ci_mem12.F... -Compiling iamax.f... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -16657,14 +16626,15 @@ 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: +rimp2.F:130:54: - 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) - | 2 + 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 ...... - 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) - | 1 + 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: @@ -16674,14 +16644,6 @@ 124 | $ Mem_Avail, MA_ERR) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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)). Compiling rimp2_denom.F... Compiling sum_pairs.F... Compiling xf3ci_s12a.F... @@ -16711,28 +16673,12 @@ Compiling stpr_mkstep.F... Compiling stpr_mktri.f... Compiling stpr_output.F... -Compiling stpr_pmat.f... Compiling stpr_place.F... +Compiling stpr_pmat.f... Compiling stpr_prntpd.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... -Compiling stpr_stepper.f... -Compiling stpr_sumstc.F... -Compiling stpr_uprcase.f... -Compiling stpr_tprntd.f... -Compiling stpr_wlkchk.F... -Compiling stpr_wrtsq.F... -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_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -16749,14 +16695,22 @@ 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)). -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_save.F... +Compiling stpr_setmass.f... +Compiling stpr_stepcor.F... +Compiling stpr_stepper.f... +Compiling stpr_sumstc.F... +Compiling stpr_tprntd.f... +Compiling stpr_uprcase.f... +Compiling stpr_wlkchk.F... +Compiling stpr_wrtsq.F... +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_gh_at.F:244:72: 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) @@ -16770,6 +16724,14 @@ 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 @@ -16778,10 +16740,10 @@ Making libraries in driver Compiling opt_drv.F... Compiling oniom.F... -Compiling lbfgs.F... Compiling lbfgs-b.F... -Compiling lbfgs-b_driver.F... Compiling lbfgs_driver.F... +Compiling lbfgs.F... +Compiling lbfgs-b_driver.F... Compiling lbfgs_utils.F... Compiling socket_driver.F... lbfgs_driver.F:86:57: @@ -16914,15 +16876,6 @@ 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) @@ -16962,6 +16915,15 @@ 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 @@ -16985,15 +16947,6 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a 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)) @@ -17041,20 +16994,20 @@ 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)). +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)). 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)) @@ -17078,6 +17031,15 @@ 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 @@ -17086,6 +17048,14 @@ Compiling neb_drv.F... Compiling neb_utils.F... Compiling bead_list.F... +neb_input.F:82:55: + + 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) + | 2 +...... + 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)). neb_drv.F:96:50: 81 | if (.not. rtdb_get(rtdb,'neb:gmax',mt_dbl,1,nebgmax)) @@ -17102,14 +17072,6 @@ 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -neb_input.F:82:55: - - 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) - | 2 -...... - 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)). neb_utils.F:863:54: 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) @@ -17209,9 +17171,25 @@ Compiling cphf.F... Compiling cphf_poliz.F... Compiling cphf_solve.F... -Compiling cphf_solve2.F... Compiling cphf_solve3.F... +Compiling cphf_solve2.F... Compiling cphf_solve4.F... +cphf_solve.F:156:11: + + 152 | $ lshift)) lshift=0.0d0 + | 2 +...... + 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_solve.F:198:61: + + 195 | 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)) + | 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)) @@ -17220,20 +17198,20 @@ 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_solve4.F:153:11: +cphf_solve3.F:227:11: - 151 | $ precond_tol)) precond_tol=1d-4 - | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 + 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) (INTEGER(4)/REAL(8)). -cphf_solve4.F:206:61: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +cphf_solve3.F:342:61: - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 339 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + 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: @@ -17252,36 +17230,20 @@ 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_solve.F:156:11: +cphf_solve4.F:153:11: - 152 | $ lshift)) lshift=0.0d0 + 151 | $ precond_tol)) precond_tol=1d-4 | 2 -...... - 156 | $ max_precond_iter)) max_precond_iter = 100 + 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, + 153 | $ 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_solve.F:198:61: - - 195 | 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)) - | 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: +cphf_solve4.F:206:61: - 339 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + 203 | 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)) + 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)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcphf.lock @@ -17299,21 +17261,6 @@ Compiling ccden_2pdmb.F... Compiling ccsd_mktau_ga.F... Compiling ccden_interm4.F... -Compiling aoccsd2.F... -Compiling ccsd_itm.F... -Compiling ccsd_itm_omp.F... -Compiling ccsd_t2pm.F... -Compiling ccsd_pampt2.F... -Compiling ccsd_pampt3.F... -Compiling ccsd_idx1.F... -Compiling ccsd_idx2.F... -Compiling ccsd_idx34.F... -Compiling ccsd_tengy.F... -Compiling ccsd_trpdrv.F... -Compiling ccsd_trpdrv_nb.F... -Compiling ccsd_trpdrv_omp.F... -Compiling ccsd_trpdrv_omp_mixprec.F... -Compiling moints_trp.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -17330,10 +17277,14 @@ 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.F... -Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... +Compiling aoccsd2.F... +Compiling ccsd_itm.F... +Compiling ccsd_itm_omp.F... +Compiling ccsd_t2pm.F... +Compiling ccsd_pampt2.F... +Compiling ccsd_pampt3.F... +Compiling ccsd_idx1.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)) @@ -17342,6 +17293,8 @@ 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... +Compiling ccsd_tengy.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -17366,36 +17319,13 @@ 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)). -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_mktask.F... -Compiling ccsd_mkt2.F... -Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -ccsd_iterdrv2.F:173:60: - - 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) - | 2 -...... - 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -ccsd_iterdrv2.F:243:60: - - 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 2 -...... - 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_rdtrpo.F... -Compiling qstat.F... +Compiling ccsd_trpdrv.F... +Compiling ccsd_trpdrv_nb.F... +Compiling ccsd_trpdrv_omp.F... +Compiling ccsd_trpdrv_omp_mixprec.F... +Compiling moints_trp.F... +Compiling ccsd.F... +Compiling ccsd_aux.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -17486,7 +17416,6 @@ 355 | $ call errquit('moints_trp: pop ssbb',l_ssbb,MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling cputime.F... moints_trp.F:359:72: 359 | $ call errquit('moints_trp: push hlp',n_hlp,MA_ERR) @@ -17532,9 +17461,38 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling rddcom.F... -Compiling ccsd_input.F... -Compiling ccsd_graddrv.F... +Compiling ccsd_get_param.F... +Compiling ccsd_iterdrv2.F... +Compiling ccsd_mktask.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_mkt2.F... +Compiling ccsd_pdiis.F... +ccsd_iterdrv2.F:173:60: + + 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) + | 2 +...... + 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +ccsd_iterdrv2.F:243:60: + + 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 2 +...... + 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_trpmo.F... +Compiling ccsd_rdtrpo.F... +Compiling qstat.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -17543,6 +17501,9 @@ 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... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -17607,6 +17568,7 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... @@ -17625,12 +17587,12 @@ Making libraries in vib Compiling vib_bcalc.F... Compiling vib_bend.F... -Compiling vib_cebdab.F... Compiling vib_bstr.F... +Compiling vib_cebdab.F... Compiling vib_chkhess.F... Compiling vib_clean.F... -Compiling vib_cross.F... Compiling vib_dsquar.F... +Compiling vib_cross.F... Compiling vib_dtrngl.F... Compiling vib_eckart.F... Compiling vib_gtors.F... @@ -17652,7 +17614,6 @@ Compiling vib_thermo.F... Compiling vib_phonon.F... Compiling vib_zone_input.F... -Compiling vib_input.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -17661,14 +17622,7 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -vib_wrtfreq.F:199:50: - - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 -...... - 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling vib_input.F... vib_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) @@ -17685,6 +17639,14 @@ 138 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +vib_wrtfreq.F:199:50: + + 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + | 2 +...... + 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). vib_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -17728,32 +17690,9 @@ Compiling mcscf_fcore.F... Compiling mcscf_fock.F... Compiling mcscf_hdiag.F... -Compiling mcscf_ohv.F... Compiling mcscf_ohv1e.F... +Compiling mcscf_ohv.F... Compiling mcscf_ohv2e.F... -Compiling mcscf_ohvao.F... -Compiling mcscf_ohvmo.F... -Compiling mcscf_orb.F... -Compiling mcscf_prcnd.F... -Compiling mcscf_debug.F... -Making all in detci -Compiling mcscf_input.F... -mcscf_input.F:75:59: - - 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -mcscf_ci.F:158:59: - - 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) - | 2 -...... - 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -17770,6 +17709,7 @@ 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling mcscf_ohvao.F... mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -17786,6 +17726,20 @@ 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_ohvmo.F... +Compiling mcscf_orb.F... +Compiling mcscf_prcnd.F... +mcscf_ci.F:158:59: + + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 +...... + 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mcscf_debug.F... +Compiling mcscf_input.F... +Making all in detci mcscf_fock.F:576:40: 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) @@ -17794,6 +17748,14 @@ 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) +mcscf_input.F:75:59: + + 67 | if (.not. rtdb_put(rtdb, 'mcscf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -17904,8 +17866,8 @@ Compiling pre_atnam.F... Compiling pre_atnum.F... Compiling pre_atom_index.F... -Compiling pre_atype.F... Compiling pre_atrad.F... +Compiling pre_atype.F... Compiling pre_base.F... Compiling pre_bnd.F... Compiling pre_bonds.F... @@ -17918,12 +17880,6 @@ Compiling pre_dih.F... Compiling pre_dihimp.F... Compiling pre_dihsel.F... -Compiling pre_dimens.F... -Compiling pre_disres.F... -Compiling pre_dummy.F... -Compiling pre_equiv.F... -Compiling pre_excl.F... -Compiling pre_ffield.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -17932,6 +17888,12 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling pre_dimens.F... +Compiling pre_disres.F... +Compiling pre_dummy.F... +Compiling pre_equiv.F... +Compiling pre_excl.F... +Compiling pre_ffield.F... Compiling pre_fix.F... Compiling pre_frgsiz.F... Compiling pre_frgrd.F... @@ -17943,18 +17905,16 @@ 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_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... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -18005,6 +17965,8 @@ 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_mkrst.F... +Compiling pre_mkseq.F... Compiling pre_mksgm.F... Compiling pre_mktop.F... Compiling pre_modify.F... @@ -18034,8 +17996,6 @@ Compiling pre_rotate.F... 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 @@ -18076,13 +18036,15 @@ 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_seqsiz.F... -Compiling pre_sgmfil.F... +Compiling pre_rtdbsq.F... +Compiling pre_select.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) +Compiling pre_seqsiz.F... +Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... Compiling pre_sgmsiz.F... @@ -18124,41 +18086,9 @@ Compiling esp_fit.F... Compiling esp_getg.F... Compiling esp_getx.F... -Compiling esp_grid.F... Compiling esp_grdcnt.F... +Compiling esp_grid.F... Compiling esp_input.F... -Compiling esp_malloc.F... -Compiling esp_matinv.F... -Compiling esp_plt.F... -Compiling esp_out.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 - | 2 -...... - 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_rtdbin.F:176:51: - - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 - | 2 -...... - 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -esp_rtdbin.F:182:54: - - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 - | 2 -...... - 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_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -18183,6 +18113,8 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling esp_malloc.F... +Compiling esp_matinv.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -18191,6 +18123,36 @@ 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_out.F... +Compiling esp_plt.F... +Compiling esp_rms.F... +Compiling esp_rtdbin.F... +Compiling esp_wrtinp.F... +esp_rtdbin.F:67:53: + + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + | 2 +...... + 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +esp_rtdbin.F:176:51: + + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + | 2 +...... + 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +esp_rtdbin.F:182:54: + + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + | 2 +...... + 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling esp_jacobi.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a esp.o esp_dalloc.o esp_denmat.o esp_elemom.o esp_esp.o esp_fastesp.o esp_getden.o esp_fit.o esp_getg.o esp_getx.o esp_grdcnt.o esp_grid.o esp_input.o esp_malloc.o esp_matinv.o esp_out.o esp_plt.o esp_rms.o esp_rtdbin.o esp_wrtinp.o esp_jacobi.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a @@ -18225,26 +18187,15 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Making all in dft Compiling hess_anal.F... -Compiling xc_d2expl.F... Compiling hess_init.F... +Compiling xc_d2expl.F... Compiling hess_energyinit.F... Compiling hess_check.F... Compiling nucdd_cont.F... Compiling nucdd_calc.F... Compiling oned_calc.F... Compiling onedd_cont.F... -Compiling onedd_calc.F... Compiling get_wdens.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... -Compiling hess_wrt.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -18277,14 +18228,6 @@ 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -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)) @@ -18301,11 +18244,12 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hess_restart.F... -Compiling hess_hssout.F... -Compiling hess_print.F... -Compiling hess_tidy.F... -Compiling uhf_fock_setup.F... +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... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -18322,6 +18266,32 @@ 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 hess_cphf.F... +Compiling hess_pxfy.F... +Compiling hess_sxsy.F... +Compiling sx_dra.F... +Compiling hess_wrt.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_cphf.F:1212:61: + + 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling hess_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... @@ -18334,14 +18304,6 @@ 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)). -hess_cphf.F:1212:61: - - 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... @@ -18371,13 +18333,13 @@ Compiling iprtri.F... Compiling prtri.F... Compiling selci_icopy.f... -Compiling selci_yacobi.f... Compiling tred1.f... -Compiling tqlrat.f... +Compiling selci_yacobi.f... Compiling loadw.F... +Compiling tqlrat.f... +Compiling rdhwmt.f... Compiling rdhint.F... Compiling rdhcon.f... -Compiling rdhwmt.f... Compiling rdconf.f... Compiling upkcon.F... Compiling prtcon.f... @@ -18400,11 +18362,6 @@ Compiling axbt.f... Compiling gettim.f... Compiling cputm.c... -Compiling minit.F... -Compiling mxmb.f... -Compiling selci_check.f... -Compiling davids.F... -Compiling sigma.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -18463,17 +18420,13 @@ 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... -Compiling load.F... -Compiling loada.F... -Compiling mkinta.F... -Compiling pconls.F... -Compiling makeh.F... -Compiling mkindb.f... -Compiling eij.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -18517,7 +18470,8 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(4) -Compiling eijeji.F... +Compiling initci.F... +Compiling rdhead.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -18526,7 +18480,6 @@ 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)). -Compiling makehd.F... davids.F:101:72: 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) @@ -18537,6 +18490,15 @@ 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... +Compiling makeh.F... +Compiling mkindb.f... +Compiling eij.F... +Compiling eijeji.F... +Compiling makehd.F... Compiling makef.F... Compiling loadg.F... Compiling getij.F... @@ -18559,7 +18521,6 @@ 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) @@ -18568,6 +18529,7 @@ 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)). +Compiling slect.F... selci_select.F:122:25: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -18576,9 +18538,39 @@ 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) +selci.F:110:59: + + 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) + | 2 +...... + 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +selci.F:186:64: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:224:64: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci.F:228:29: + + 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) + | 2 +...... + 228 | $ mt_dbl, nroot, rootspt)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tester.F... -Compiling mkdele.F... -Compiling mkvc.F... ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -18611,46 +18603,12 @@ 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 mkdele.F... +Compiling mkvc.F... Compiling e0mp2.F... Compiling mpdele.F... Compiling stool.F... Compiling restk.F... -Compiling restin.F... -Compiling orbanal.F... -selci.F:110:59: - - 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) - | 2 -...... - 110 | if (.not. rtdb_get(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -selci.F:186:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 186 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:224:64: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 224 | if (.not. rtdb_put(rtdb, 'selci:roots', mt_dbl, nroot, roots)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci.F:228:29: - - 113 | if (.not. rtdb_put(rtdb, 'fourindex:tol', mt_dbl, 1, findtol)) - | 2 -...... - 228 | $ mt_dbl, nroot, rootspt)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling selci_hpp.F... -Compiling mxma.f... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -18683,6 +18641,10 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... +Compiling mxma.f... 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 @@ -18696,12 +18658,17 @@ Compiling get_dens.F... Compiling dplot_input.F... Compiling get_charges.F... -Compiling dplot_dump.F... Compiling dplot_defgrid.F... +Compiling dplot_dump.F... Compiling dplot_dos.F... -Compiling get_transden.F... -Compiling ao_rdm_read.F... -Compiling get_diffden.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)). dplot_input.F:299:58: 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -18710,6 +18677,17 @@ 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... +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling get_diffden.F... get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -18757,14 +18735,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot.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)). get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -18812,14 +18782,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot_dos.F:86:11: - - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdplot.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdplot.a 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 ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdplot.a @@ -18830,12 +18792,11 @@ Compiling mp2_grad_doit.F... Compiling mp2_make_cphf_rhs.F... Compiling mp2_make_tot_dens.F... -Compiling mp2_make_tot_wdens.F... Compiling mp2_make_dip_mom.F... +Compiling mp2_make_tot_wdens.F... Compiling mp2_pstat.F... Compiling mp2_input.F... Compiling mp2_make_piy.F... -Compiling mp2_make_nos.F... mp2_input.F:126:56: 48 | if (.not. rtdb_put(rtdb, 'mp2:aotol2e', mt_dbl, 1, aotol2e)) @@ -18852,14 +18813,7 @@ 44 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -mp2_grad_doit.F:179:51: - - 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then - | 2 -...... - 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling mp2_make_nos.F... mp2_energy.F:153:11: 96 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -18884,6 +18838,14 @@ 647 | if(.not. rtdb_put(rtdb,'mp2:correlation energy',mt_dbl,1,e2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +mp2_grad_doit.F:179:51: + + 143 | if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then + | 2 +...... + 179 | if(.not.rtdb_get(rtdb,'mp2:npasses',mt_int,1,npass_first)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling mp2_back_transform.F... Compiling mp2_read_tiajb.F... Compiling mp2_pijab_uhf.F... @@ -18987,42 +18949,6 @@ Compiling hnd_elfcon.F... Compiling hnd_elfcon_symm.F... Compiling hnd_mtpcon.F... -Compiling hnd_mtpole.F... -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... -Compiling hnd_prp_vec_read.F... -prop.F:59:48: - - 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) - | 2 -...... - 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -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) -prop_input.F:886:43: - - 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -...... - 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -19039,14 +18965,14 @@ 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) -prop_input.F:419:26: +hnd_spind.F:214:59: - 419 | if (inp_f(iso)) then - | 1 + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 ...... - 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)). + 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) hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -19062,7 +18988,6 @@ 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) -Compiling hnd_prop_dens_make.F... hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -19071,8 +18996,57 @@ 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_property.F... -Compiling giaofock.F... +Compiling hnd_mtpole.F... +Compiling prop_input.F... +Compiling prop.F... +hnd_efgmap_z4.F:941:33: + + 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) + | 2 +...... + 941 | call ga_get(g_a,i,i,i,i,val,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_efgmap_z4.F:947:33: + + 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) + | 2 +...... + 947 | call ga_get(g_a,i,i,j,j,val,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_efgmap_z4.F:1067:44: + + 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) + | 2 +...... + 1067 | & mt_int,nat_slc,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hnd_efgmap_z4.F:316:15: + + 316 | & dbl_mb(k_efcc))) call + | 1 +...... + 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +hnd_efgmap_z4.F:478:49: + + 476 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 477 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 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) +prop.F:59:48: + + 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) + | 2 +...... + 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -19081,6 +19055,22 @@ 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +prop_input.F:886:43: + + 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +...... + 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +prop_input.F:419:26: + + 419 | if (inp_f(iso)) then + | 1 +...... + 876 | if(.not.inp_f(f3(i))) exit + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -19091,7 +19081,18 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here -Compiling hnd_giaox.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... +Compiling hnd_prp_vec_read.F... +Compiling hnd_prop_dens_make.F... +Compiling hnd_property.F... +Compiling giaofock.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -19108,6 +19109,7 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling hnd_giaox.F... Compiling hnd_hyperfine_zora.F... Compiling hnd_gshift_zora.F... Compiling hnd_giaox_zora.F... @@ -19130,55 +19132,35 @@ 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... -hnd_efgmap_z4.F:941:33: - - 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) - | 2 -...... - 941 | call ga_get(g_a,i,i,i,i,val,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_efgmap_z4.F:947:33: +Compiling hnd_spinspin.F... +Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... +hnd_giaox_zora.F:352:60: - 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) - | 2 + 256 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 ...... - 947 | call ga_get(g_a,i,i,j,j,val,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_efgmap_z4.F:1067:44: + 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +hnd_giaox_zora.F:681:32: - 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) + 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then | 2 ...... - 1067 | & mt_int,nat_slc,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_efgmap_z4.F:316:15: - - 316 | & dbl_mb(k_efcc))) call - | 1 -...... - 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -hnd_efgmap_z4.F:478:49: + 681 | & mt_log,1,skip_cphf_ev_shield)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +hnd_giaox_zora.F:1072:61: - 476 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 477 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 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_spinspin.F... -Compiling hnd_sdfc.F... -Compiling hnd_psoten.F... + 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) + | 2 + 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) + 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_dsoten.F... Compiling prop_atom.F... -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -19187,10 +19169,18 @@ 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 aoresponse_beta.F... -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... +Compiling aoresponse.F... +aoresponse.F:636:58: + + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 +...... + 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -19215,14 +19205,33 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -aoresponse.F:636:58: +hnd_hyperfine_zora.F:307:32: - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 + 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis + | 2 ...... - 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(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 aoresponse_beta.F... +Compiling aor_write_roadata.F... +Compiling aoresponse_beta2.F... aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -19231,7 +19240,6 @@ 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 aor_r1_tensor.F... aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -19240,7 +19248,7 @@ 452 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling aor_r1_tensor_giao.F... +Compiling fiao_f1_movecs.F... fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -19249,69 +19257,60 @@ 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling aor_r1_beta.F... -hnd_giaox_zora.F:352:60: +Compiling aor_r1_tensor.F... +hnd_gshift_zora.F:2750:57: - 256 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 + 2744 | & mt_log,1,skip_csAOev)) + | 2 ...... - 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hnd_giaox_zora.F:681:32: + 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)). +hnd_gshift_zora.F:4308:19: - 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then - | 2 + 3123 | & vectors, ! in: MOs + | 2 ...... - 681 | & mt_log,1,skip_cphf_ev_shield)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hnd_giaox_zora.F:1072:61: - - 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) - | 2 - 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) - 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aor_r1_beta_anl.F... -Compiling giao_b1_movecs.F... -giao_b1_movecs.F:355:26: + 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: - 217 | & mt_int, 1,ndata)) call - | 2 + 3157 | & vectors, ! in: MOs + | 2 ...... - 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 fiao_b1_movecs.F... -Compiling get_vecB1.F... -Compiling get_vecF1.F... -hnd_hyperfine_zora.F:307:32: + 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: - 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis - | 2 + 2151 | call ga_print(vectors) + | 1 ...... - 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: + 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: - 230 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 + 267 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 ...... - 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 + 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_hyperfine_zora.F:591:60: +Compiling aor_r1_tensor_giao.F... +hnd_gshift_zora.F:1141:59: - 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 + 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_get_fiaoints.F... +Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... +Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -19320,12 +19319,21 @@ 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +giao_b1_movecs.F:355:26: + + 217 | & mt_int, 1,ndata)) call + | 2 +...... + 355 | & mt_log, 1,.true.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling get_vecB1.F... +Compiling get_vecF1.F... +Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... -Compiling localization_driver.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -19334,9 +19342,7 @@ 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling ibo_localization.F... -Compiling pm_localization.F... -Compiling hnd_vec_write.F... +Compiling CalcPerturbedTDPmat1_opt.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -19345,8 +19351,11 @@ 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 localization_driver.F... +Compiling ibo_localization.F... +Compiling pm_localization.F... +Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... -Compiling aor_r1_beta_anl_tools.F... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -19363,6 +19372,7 @@ 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 aor_r1_beta_anl_tools.F... Compiling task_raman.F... Compiling raman_input.F... raman_input.F:93:58: @@ -19376,8 +19386,15 @@ Compiling raman.F... Compiling waimfile.F... Compiling hnd_eldmap_grid.F... +waimfile.F:618:61: + + 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) + | 2 +...... + 618 | $ , MT_DBL,1,etot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling prop_moldenfile.F... -Compiling prop_grid.F... hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -19386,15 +19403,6 @@ 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_polfromsos.F... -waimfile.F:618:61: - - 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) - | 2 -...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). giao_b1_movecs_tools.F:78:60: 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) @@ -19403,54 +19411,24 @@ 758 | $ calc_type_save)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(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)). -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: +Compiling prop_grid.F... +Compiling prop_polfromsos.F... +raman.F:576:61: - 2151 | call ga_print(vectors) - | 1 + 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) + | 2 ...... - 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: + 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: - 267 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 + 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 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) + 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)). prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -19475,22 +19453,6 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -raman.F:576:61: - - 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) - | 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: - - 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 @@ -19589,14 +19551,6 @@ 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -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_input.F:181:51: 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19605,14 +19559,14 @@ 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: +grad_hnd_cos.F:197:23: - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 + 188 | $ dbl_mb(k_rad)) + | 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)). + 197 | $ int_mb(k_efciat))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -19637,6 +19591,14 @@ 936 | d dbl_mb(i20))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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:1223:52: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -19712,14 +19674,6 @@ Compiling nwpw_default.F... Compiling nwpw_vectors_input.F... Making all in nwpwlib -nwpw_default.F:165:54: - - 151 | > frac_coord) - | 2 -...... - 165 | > btdb_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)). nwpw_vectors_input.F:243:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -19736,6 +19690,14 @@ 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +nwpw_default.F:165:54: + + 151 | > frac_coord) + | 2 +...... + 165 | > btdb_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)). nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -20205,15 +20167,14 @@ Making all in D3dB Compiling D3dB-new.F... Compiling D3dBs-new.F... -Compiling generate_map_indexes.F... Compiling hilbert.c... +Compiling generate_map_indexes.F... Compiling hcurve.c... -Compiling olist.c... Compiling trans.F... -Compiling D3dB_pfft.F... +Compiling olist.c... Compiling D3dBs_pfft.F... +Compiling D3dB_pfft.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; @@ -20225,6 +20186,7 @@ hilbert.c:162:9: note: 'direction' was declared here 162 | int direction,parent_direction, | ^~~~~~~~~ +Compiling D3dBs-mpi.F... D3dBs-new.F:41:62: 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) @@ -20311,6 +20273,78 @@ 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_pfft.F:4018:35: + + 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) + | 2 +...... + 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:24: + + 2615 | call drfftf(nx,A(1,i),tmpx) + | 1 +...... + 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:31: + + 2615 | call drfftf(nx,A(1,i),tmpx) + | 1 +...... + 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:27: + + 2953 | call dcfftf(ny,A(1,i),tmpy) + | 1 +...... + 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:34: + + 2953 | call dcfftf(ny,A(1,i),tmpy) + | 1 +...... + 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:27: + + 3468 | call dcfftb(nz,A(1,i),tmpz) + | 1 +...... + 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:34: + + 3468 | call dcfftb(nz,A(1,i),tmpz) + | 1 +...... + 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:24: + + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + | 2 +...... + 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)). +D3dB_pfft.F:3828:31: + + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + | 2 +...... + 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_pfft.F:972:24: 972 | call srfftf(nx,A(1,i),tmpx) @@ -20461,78 +20495,6 @@ 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)). -D3dB_pfft.F:4018:35: - - 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) - | 2 -...... - 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:24: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:31: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:27: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:34: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:27: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:34: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:24: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 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)). -D3dB_pfft.F:3828:31: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 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)), @@ -21301,118 +21263,6 @@ Compiling psi_get_ne.F... Compiling psi_get_version.F... Compiling psi_get_header.F... -Compiling cpsi_get_header.F... -Compiling rho_check_header.F... -Compiling get_psp_type.F... -psi_get_header.F:53:25: - - 52 | call iread(4,version,1) - | 2 - 53 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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) -psi_get_header.F:56:25: - - 52 | call iread(4,version,1) - | 2 -...... - 56 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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) -psi_get_header.F:74:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:80:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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) -psi_get_header.F:124:22: - - 52 | call iread(4,version,1) - | 2 -...... - 124 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:127:22: - - 52 | call iread(4,version,1) - | 2 -...... - 127 | call iread(4,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_header.F:135:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_get_header.F:141:49: - - 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_ne.F:53:22: 52 | call iread(4,version,1) @@ -21420,6 +21270,7 @@ 53 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cpsi_get_header.F... psi_get_ne.F:56:22: 52 | call iread(4,version,1) @@ -21540,6 +21391,117 @@ 383 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_check_header.F... +Compiling get_psp_type.F... +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) + | 2 + 53 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:56:25: + + 52 | call iread(4,version,1) + | 2 +...... + 56 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:74:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 74 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:80:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:124:22: + + 52 | call iread(4,version,1) + | 2 +...... + 124 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:127:22: + + 52 | call iread(4,version,1) + | 2 +...... + 127 | call iread(4,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:135:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 135 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_get_header.F:141:49: + + 65 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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) control.F:4968:26: 4968 | > dbl_mb(kvs(1))) @@ -21685,28 +21647,11 @@ Compiling pack.F... Compiling cloak.F... Compiling cram.F... -Compiling balance.F... Compiling c_balance.F... +Compiling balance.F... Compiling G_init.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) @@ -21747,6 +21692,22 @@ 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) +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)). balance.F:483:24: 416 | > A(indx), @@ -21763,6 +21724,7 @@ 501 | > A(indx), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). +Compiling cstrfac.F... pack.F:2993:66: 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) @@ -21873,23 +21835,14 @@ Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... -Compiling xyz.F... Compiling unfold.f... +Compiling xyz.F... Compiling ion.F... Compiling katm_list.F... Compiling fcoord.f... 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)) @@ -21932,6 +21885,15 @@ 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling shake_chain2.F... +Compiling shake_chain.F... +Compiling shake_bonddiff.F... +Compiling shake_chain3.F... +Compiling shake_analysis.F... +Compiling molecular.F... +Compiling pspw_molecule.c... +Compiling pspw_atom.c... +Compiling pspw_bond.c... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a @@ -21946,22 +21908,8 @@ Compiling teter_parse.c... Compiling carter_parse.c... Compiling qmmm_parse.c... -Compiling get_word.c... -Compiling name.c... -Compiling loggrid.c... -Compiling pred_cor.c... -Compiling spline.c... -Compiling grids.c... -Compiling atom.c... -Compiling schrodin.c... -Compiling pauli.c... -Compiling dirac.c... -Compiling zora.c... -Compiling dft.c... -Compiling hartree.c... -Compiling dirac_exchange.c... -Compiling perdew_wang.c... hgh_parse.c: In function 'hgh_parse_': +Compiling get_word.c... hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; | ^~~~~ @@ -21986,52 +21934,26 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -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 -Compiling perdew_zunger.c... -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 -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; - | ^~ -zora.c: In function 'R_ZORA': -dirac.c: In function 'R_Dirac': -zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] - 45 | L2, L0, - | ^~ -dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] - 43 | L2, L0, - | ^~ -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; - | ^~ -zora.c: In function 'R_ZORA_Fixed_E': -dirac.c: In function 'R_Dirac_Fixed_E': -zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] - 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] - 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ +Compiling name.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; + | ^ +Compiling loggrid.c... carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; | ^~~~ -dirac.c: In function 'R_Dirac_FixedLogDeriv': carter_parse.c:89:35: warning: unused variable 'e999' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~~ @@ -22068,9 +21990,6 @@ carter_parse.c:80:46: warning: unused variable 'sc_rhol' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ -dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^~~~~ 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, | ^~~~~~ @@ -22092,57 +22011,49 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -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 pred_cor.c... +Compiling spline.c... +Compiling grids.c... +Compiling atom.c... +teter_parse.c: In function 'teter_parse_': +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ 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; | ^~~~ +grids.c: In function 'dealloc_Grid': qmmm_parse.c: In function 'qmmm_parse_': -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 93 | int argc; | ^~~~ -rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] - 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; | ^~~~~~~ -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; - | ^ -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 vosko.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; - | ^~~~~~~~ +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 schrodin.c... +Compiling pauli.c... +Compiling zora.c... +Compiling dirac.c... atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; | ^~ -Compiling pbe_exchange.c... atom.c: In function 'solve_Scattering_State_Atom': atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] 546 | int st; @@ -22151,7 +22062,57 @@ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ -Compiling pbe_correlation.c... +Compiling dft.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 hartree.c... +Compiling dirac_exchange.c... +Compiling perdew_wang.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 perdew_zunger.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 vosko.c... +Compiling pbe_exchange.c... +zora.c: In function 'R_ZORA': +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ +zora.c: In function 'R_ZORA_Fixed_E': +zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] + 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ +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_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; @@ -22162,10 +22123,22 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ +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 pbe_correlation.c... Compiling revpbe_exchange.c... Compiling revpbe_correlation.c... Compiling becke_exchange.c... Compiling lyp_correlation.c... +pbe_correlation.c: In function 'R_PBE96_Correlation': +pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 50 | double sevensixth; + | ^~~~~~~~~~ +pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 49 | double onesixth; + | ^~~~~~~~ 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; @@ -22177,36 +22150,6 @@ 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ Compiling hamann.c... -Compiling troullier.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; - | ^~~~~~~~~~ -revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 51 | double onesixth; - | ^~~~~~~~ -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; - | ^~~~~~~~~~ -pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 49 | double onesixth; - | ^~~~~~~~ -Compiling xpansion.c... -Compiling gaussj.c... -Compiling vanderbilt.c... -Compiling xpansion2.c... -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -pbe_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 psp1d.c... -Compiling generate_rho_semicore.c... -Compiling debug.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; @@ -22241,6 +22184,30 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +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 troullier.c... +Compiling xpansion.c... +Compiling gaussj.c... +Compiling vanderbilt.c... +Compiling xpansion2.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 psp1d.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; + | ^~~~~~~~~~ +revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 51 | double onesixth; + | ^~~~~~~~ +Compiling generate_rho_semicore.c... +Compiling debug.c... +Compiling rhamann.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; @@ -22248,14 +22215,13 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ -Compiling rhamann.c... Compiling rtroullier.c... Compiling rpsp.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; - | ^~~~~ 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; + | ^~~~~ xpansion2.c: In function 'dp_xpansion2': xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; @@ -22276,14 +22242,6 @@ vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 209 | double al,amesh,Zion; | ^~~~~ -rhamann.c: In function 'Suggested_Param_RelHamann': -rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] - 50 | int p, npsps, itmp; - | ^~~~ -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; @@ -22301,28 +22259,15 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +rhamann.c: In function 'Suggested_Param_RelHamann': +rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] + 50 | int p, npsps, itmp; + | ^~~~ 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... -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... -Compiling paw_my_constants.c... +Compiling paw_scattering.c... paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); @@ -22471,37 +22416,27 @@ paw_atom_driver.c:76:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] 76 | double rlocal_out; | ^~~~~~~~~~ -Compiling paw_utilities.c... paw_atom_driver.c:75:23: warning: variable 'locp_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ 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_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': +Compiling paw_pauli.c... +Compiling paw_orbitals.c... paw_atom.c: In function 'paw_init_paw_atom': -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; - | ^~~~~ paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 316 | double *rgrid; | ^~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; +paw_basis.c: In function 'paw_init_paw_basis': +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; | ^~~~~ +Compiling paw_kinetic_energy.c... 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; | ^~~~~~~ -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_basis.c: In function 'paw_generate_projectors_blochl': paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; @@ -22509,27 +22444,21 @@ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ -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_basis.c: In function 'paw_scattering_test': paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ -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; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ +Compiling paw_potential.c... +Compiling paw_dirac_exchange.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_vosko.c... +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ 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]); @@ -22558,6 +22487,39 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ +Compiling paw_hartree.c... +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... +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; + | ^~~~~~~ +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ 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]); @@ -22595,10 +22557,25 @@ Compiling kerker_G.F... Compiling cpmd_properties.F... Compiling nwpw_rdf.F... +cpmd_properties.F:163:36: + + 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) + | 2 +...... + 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 pair_dist.F... Compiling pair_dist2.F... Compiling pair_distab.F... Compiling auto_corr.F... +pair_distab.F:61:43: + + 60 | call Parallel_Brdcst_values(MASTER,1,volume) + | 2 + 61 | call Parallel_Brdcst_values(MASTER,9,unita) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... @@ -22607,38 +22584,15 @@ Compiling v_psi_filefind.F... Compiling getfilling.F... Compiling CIF_write.F... -pair_distab.F:61:43: - - 60 | call Parallel_Brdcst_values(MASTER,1,volume) - | 2 - 61 | call Parallel_Brdcst_values(MASTER,9,unita) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling densityofstates.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... Compiling cell.F... Compiling cellgeometry.F... -cpmd_properties.F:163:36: - - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 -...... - 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 cpsi_data.F... Compiling psi_data.F... Compiling butter.F... Compiling print_elapsed_time.F... -Compiling log_integrate.F... -Compiling nwpw_parse.F... -Compiling nwpw_matrix_invert.F... -Compiling analysis_expansion_coef.F... -Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... -Compiling nwpw_talker.c... -Compiling nwpw_expression.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -22647,6 +22601,11 @@ 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 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)) @@ -22655,19 +22614,47 @@ 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_kbpp_ray.F... +Compiling nwpw_talker.c... +Compiling nwpw_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... +nwpw_expression.F:79:60: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpw_expression.F:82:58: + + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +nwpw_expression.F:143:48: + + 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 + | 2 +...... + 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Compiling btdb.F... +Compiling beom.F... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; | ^~~~~~~ -Compiling beom.F... 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 task_paulsmatrix.F... nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; @@ -22676,7 +22663,6 @@ 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; | ^~~~ nwpw_emachine.c: In function 'nwpw_emachine': -Compiling nwpw_cosmo.F... nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ @@ -22689,32 +22675,80 @@ 971 | int i; | ^ Compiling nwpw_born.F... -nwpw_expression.F:79:60: +Compiling nwpw_cdft.F... +Compiling nwpw_fftpack3d.F... +nwpw_cosmo.F:49:50: - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 + 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) + | 1 ...... - 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpw_expression.F:82:58: + 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +nwpw_cosmo.F:86:57: - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 + 86 | if (.not.btdb_get(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) gcds = 0.0d0 + | 1 ...... - 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) + 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +nwpw_cosmo.F:88:56: + + 88 | if (.not.btdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) + | 1 +...... + 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +nwpw_cosmo.F:134:34: + + 134 | > mt_dbl,1,qthresh)) then + | 1 +...... + 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +nwpw_cosmo.F:144:34: + + 144 | > mt_dbl,1,qalpha)) then + | 1 +...... + 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +nwpw_cosmo.F:180:61: + + 180 | if(.not.btdb_get(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion)) + | 1 +...... + 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +nwpw_cosmo.F:182:61: + + 182 | if(.not.btdb_get(rtdb,'nwpw_cosmo:Qelc',mt_dbl,1,Qelc)) + | 1 +...... + 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +nwpw_cosmo.F:256:58: + + 254 | value = btdb_put(rtdb,'nwpw_cosmo:Qt',mt_log,1,(Qt.and.Qt0)) + | 2 + 255 | value = value.and. + 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)/INTEGER(4)). -nwpw_expression.F:143:48: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +nwpw_born.F:156:60: - 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 - | 2 + 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) + | 2 ...... - 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling nwpw_cdft.F... -Compiling nwpw_fftpack3d.F... + 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_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -22779,88 +22813,16 @@ 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_gintegrals3.F... Compiling nwpw_xc.F... +Compiling nwpw_gaunt.F... Compiling nwpw_vosko.F... Compiling nwpw_gga.F... Compiling nwpw_SpecialKummer.F... Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... -nwpw_cosmo.F:49:50: - - 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -nwpw_cosmo.F:86:57: - - 86 | if (.not.btdb_get(rtdb,'cosmo:gcds',mt_dbl,1,gcds)) gcds = 0.0d0 - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:88:56: - - 88 | if (.not.btdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:134:34: - - 134 | > mt_dbl,1,qthresh)) then - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:144:34: - - 144 | > mt_dbl,1,qalpha)) then - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:180:61: - - 180 | if(.not.btdb_get(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion)) - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:182:61: - - 182 | if(.not.btdb_get(rtdb,'nwpw_cosmo:Qelc',mt_dbl,1,Qelc)) - | 1 -...... - 558 | if(.not.btdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,qcoord)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nwpw_cosmo.F:256:58: - - 254 | value = btdb_put(rtdb,'nwpw_cosmo:Qt',mt_log,1,(Qt.and.Qt0)) - | 2 - 255 | value = value.and. - 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_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -24146,7 +24108,6 @@ Making all in FEFF6L Compiling md_xs_input.F... Compiling md_xs.F... -Compiling feff6Lib.F... md_xs_input.F:125:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) @@ -24187,6 +24148,7 @@ 452 | if (.not.btdb_get(rtdb,'md_xs:rmax',mt_dbl,1,rmax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling feff6Lib.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 feff6Lib.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a @@ -24284,15 +24246,6 @@ Compiling nwpwxc_vdw3c.F... Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.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_c_b97.F... -Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -24346,7 +24299,6 @@ 1738 | if (np.gt.1) call GA_DGOP(9+MSGDBL,dc6ij,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:2381:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -24379,18 +24331,24 @@ 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_x_ssbD_1.F... -Compiling nwpwxc_c_perdew81.F... -Compiling nwpwxc_c_perdew86.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_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; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_x_pw91.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; | ^~~~~~~~~ @@ -24400,11 +24358,15 @@ 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... +Compiling nwpwxc_c_perdew86.F... +Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... -Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh +Compiling nwpwxc_c_scan.F... using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... @@ -24511,74 +24473,33 @@ Compiling task_pspw.F... Making all in lib Making all in psi -Compiling dipole.F... Compiling dipole_efield.F... -Compiling orthocheck.f... +Compiling dipole.F... Compiling psi.F... -Compiling psi_spin2.F... +Compiling orthocheck.f... Compiling geodesic.F... +Compiling psi_spin2.F... Compiling geodesic2.F... Compiling Grassman.F... Compiling psi_dmatrix.F... Compiling psi_read.F... -Compiling rho_write.F... -Compiling psi_write.F... -Compiling rho_read.F... -Compiling v_psi_write.F... -Compiling v_psi_read.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... -Compiling berry_phase_pol.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: +Grassman.F:805:21: - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 ...... - 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 2 - 101 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: + 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: - 100 | call iwrite(6,version,1) - | 2 + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 ...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling psi_write.F... psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -24595,147 +24516,133 @@ 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) -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: +psi_read.F:93:25: - 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)). -rho_read.F:82:25: + 92 | call iread(5,version,1) + | 2 + 93 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:96:25: - 81 | call iread(5,version,1) + 92 | call iread(5,version,1) | 2 - 82 | call iread(5,nfft,3) +...... + 96 | 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:104:56: +psi_read.F:117:56: - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + 117 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:92:26: +psi_read.F:123:56: - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 123 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: +psi_read.F:290:22: - 91 | call iwrite(6,version,1) - | 2 + 92 | call iread(5,version,1) + | 2 ...... - 95 | call iwrite(6,ne,2) - | 1 + 290 | call iread(5,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:243:26: +psi_read.F:293:22: - 91 | call iwrite(6,version,1) - | 2 + 92 | call iread(5,version,1) + | 2 ...... - 243 | call iwrite(6,nfft,3) - | 1 + 293 | call iread(5,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: +psi_read.F:301:56: - 91 | call iwrite(6,version,1) - | 2 + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 ...... - 246 | call iwrite(6,ne,2) - | 1 + 301 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:76:22: +psi_read.F:307:56: - 75 | call iread(5,version,1) - | 2 - 76 | call iread(5,nfft,3) + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 307 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read.F:472:22: + + 92 | call iread(5,version,1) + | 2 +...... + 472 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:79:22: +psi_read.F:475:22: - 75 | call iread(5,version,1) - | 2 + 92 | call iread(5,version,1) + | 2 ...... - 79 | call iread(5,ne,2) + 475 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:87:56: +psi_read.F:483:56: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 - 86 | msglen = 3 - 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) +...... + 483 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:93:56: +psi_read.F:489:56: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... - 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + 489 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:235:25: +psi_read.F:655:22: - 75 | call iread(5,version,1) - | 2 + 92 | call iread(5,version,1) + | 2 ...... - 235 | call iread(5,nfft,3) - | 1 + 655 | call iread(5,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:238:25: +psi_read.F:658:22: - 75 | call iread(5,version,1) - | 2 + 92 | call iread(5,version,1) + | 2 ...... - 238 | call iread(5,ne,2) - | 1 + 658 | call iread(5,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:259:56: +psi_read.F:667:56: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... - 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + 667 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:265:56: +psi_read.F:673:56: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... - 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + 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: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_symmetrizer.F... -psi_new.F:138:42: - - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). psi_write.F:105:26: 104 | call iwrite(6,version,1) @@ -24799,133 +24706,188 @@ 586 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:93:25: +Compiling rho_write.F... +rho_write.F:90:26: - 92 | call iread(5,version,1) - | 2 - 93 | call iread(5,nfft,3) - | 1 + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:96:25: +Compiling rho_read.F... +Compiling v_psi_read.F... +Compiling v_psi_write.F... +rho_read.F:82:25: - 92 | call iread(5,version,1) + 81 | call iread(5,version,1) | 2 -...... - 96 | call iread(5,ne,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) -psi_read.F:117:56: +rho_read.F:104:56: - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... - 117 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + 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) -psi_read.F:123:56: +v_psi_read.F:89:22: - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + 88 | call iread(5,version,1) + | 2 + 89 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:92:22: + + 88 | call iread(5,version,1) + | 2 +...... + 92 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:100:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 99 | msglen = 3 + 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:107:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... - 123 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + 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) -psi_read.F:290:22: +v_psi_write.F:101:26: - 92 | call iread(5,version,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 ...... - 290 | call iread(5,nfft,3) - | 1 + 104 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:293:22: +Compiling psi_new.F... +Compiling v_psi_new.F... +Compiling psi_history.F... +Compiling psi_write_filename.F... +psi_new.F:138:42: - 92 | call iread(5,version,1) - | 2 + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 ...... - 293 | call iread(5,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)). +Compiling psi_read_filename.F... +Compiling polarizability.F... +psi_write_filename.F:92:26: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:301:56: +psi_write_filename.F:95:26: - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 + 91 | call iwrite(6,version,1) + | 2 ...... - 301 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 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) -psi_read.F:307:56: +psi_write_filename.F:243:26: - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 + 91 | call iwrite(6,version,1) + | 2 ...... - 307 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 + 243 | call iwrite(6,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:472:22: +psi_write_filename.F:246:26: - 92 | call iread(5,version,1) - | 2 + 91 | call iwrite(6,version,1) + | 2 ...... - 472 | call iread(5,nfft,3) + 246 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_read_filename.F:76:22: + + 75 | call iread(5,version,1) + | 2 + 76 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:475:22: +psi_read_filename.F:79:22: - 92 | call iread(5,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 475 | call iread(5,ne,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.F:483:56: +psi_read_filename.F:87:56: - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 -...... - 483 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + 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.F:489:56: +psi_read_filename.F:93:56: - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... - 489 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + 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.F:655:22: +psi_read_filename.F:235:25: - 92 | call iread(5,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 655 | call iread(5,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_read.F:658:22: +psi_read_filename.F:238:25: - 92 | call iread(5,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 658 | call iread(5,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_read.F:667:56: +psi_read_filename.F:259:56: - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... - 667 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read.F:673:56: +psi_read_filename.F:265:56: - 108 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... - 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + 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... +Compiling rho_symmetrizer.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -25304,8 +25266,8 @@ Making all in coulomb Compiling coulomb.F... Compiling coulomb2.F... -Compiling coulomb_screened.F... Compiling coulomb_screened_small.F... +Compiling coulomb_screened.F... Compiling coulomb_filter.F... coulomb2.F:399:27: @@ -25315,6 +25277,34 @@ 399 | call D3dB_rc_fft3f(2,dcpl_mb(tmpx(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +coulomb_screened.F:83:32: + + 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) + | 2 + 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +coulomb_screened.F:801:72: + + 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) + | 1 +Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) +coulomb_screened.F:1051:24: + + 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) + | 2 +...... + 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +coulomb_screened.F:1080:32: + + 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) + | 2 +...... + 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). coulomb_screened_small.F:83:32: 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) @@ -25362,34 +25352,6 @@ 522 | call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/REAL(8)). -coulomb_screened.F:83:32: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 - 83 | call ycopy(nfft3d,0.0d0,0,dbl_mb(gk2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -coulomb_screened.F:801:72: - - 801 | call sub_coulomb_screened_init_print(dcpl_mb(tmp1(1)),rcut,pp) - | 1 -Warning: Type mismatch in argument 'vc' at (1); passed COMPLEX(8) to REAL(8) -coulomb_screened.F:1051:24: - - 82 | call ycopy(2*nfft3d,0.0d0,0,dcpl_mb(gk(1)),1) - | 2 -...... - 1051 | call ycopy(n2ft3d,dcpl_mb(gk(1)), 1,dbl_mb(gr(1)), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -coulomb_screened.F:1080:32: - - 149 | call D3dB_r_SMul1(1,scal1,dcpl_mb(gk(1))) - | 2 -...... - 1080 | call D3dB_r_SMul1(1,scal1,dbl_mb(gr(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a coulomb.o coulomb2.o coulomb_screened.o coulomb_screened_small.o coulomb_filter.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -25399,23 +25361,12 @@ Compiling v_exc.F... Compiling v_dirac.F... Compiling v_mexc.F... -Compiling v_bwexc.F... Compiling v_bwexc_euv.F... +Compiling v_bwexc.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 scan.f... -Compiling r2scan.f... -Compiling pw91c.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -25432,6 +25383,17 @@ 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... Compiling m06.f... @@ -25680,26 +25642,6 @@ 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) @@ -25764,6 +25706,26 @@ 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) @@ -26305,39 +26267,6 @@ Compiling pspw_lmbfgs2.F... 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_lmbfgs3.F:80:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs3.F:93:25: - - 86 | > dbl_mb(ss(1)), - | 2 -...... - 93 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs2.F:83:32: 59 | call yscal(ngras,(-1.0d0),g,1) @@ -26378,6 +26307,23 @@ 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling pspw_rmmdiis.F... +pspw_lmbfgs3.F:80:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs3.F:93:25: + + 86 | > dbl_mb(ss(1)), + | 2 +...... + 93 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -26418,6 +26364,22 @@ 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) @@ -26521,23 +26483,6 @@ Compiling psp_stress_formatter.F... Compiling pawppv1.F... Compiling hghppv1.F... -Compiling HGH_local.F... -Compiling HGH_nonlocal.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... -Compiling integrate_pawppv1.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -26546,77 +26491,24 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -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: +Compiling HGH_local.F... +Compiling HGH_nonlocal.F... +pawppv1.F:117:48: - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 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 + 117 | 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) -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: +pawppv1.F:426:23: - 357 | call iwrite(2,psp_type,1) + 424 | call iwrite(2,psp_type,1) | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) + 425 | call iwrite(2,version,1) + 426 | 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_formatter.F:78:33: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -26633,38 +26525,6 @@ 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) -pawppv1.F:117:48: - - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 117 | 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) -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) -pawppv1.F:426:23: - - 424 | call iwrite(2,psp_type,1) - | 2 - 425 | call iwrite(2,version,1) - 426 | 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:430:23: 427 | call dwrite(2,unita,9) @@ -26673,14 +26533,6 @@ 430 | 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: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) pawppv1.F:431:23: 427 | call dwrite(2,unita,9) @@ -26721,14 +26573,6 @@ 462 | call dwrite(2,core_ion_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) pawppv1.F:467:23: 427 | call dwrite(2,unita,9) @@ -26745,6 +26589,113 @@ 468 | call dwrite(2,r1,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:469:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 469 | call dwrite(2,rmax,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:470:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 470 | call dwrite(2,sigma,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:471:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 471 | call dwrite(2,zion,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling Tesseral.F... +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 kbppv3.F... +Compiling kbppv3-stress.F... +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) @@ -26761,14 +26712,6 @@ 375 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:469:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 469 | call dwrite(2,rmax,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) @@ -26785,22 +26728,40 @@ 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:470:23: +kbppv3-stress.F:100:27: - 427 | call dwrite(2,unita,9) - | 2 + 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 ...... - 470 | call dwrite(2,sigma,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:471:23: + 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: - 427 | call dwrite(2,unita,9) + 321 | call iwrite(2,version,1) | 2 -...... - 471 | call dwrite(2,zion,1) + 322 | call iwrite(2,ngrid,3) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling setup_kbpp.f... +Compiling kbpp_ray.F... +Compiling integrate_kbppv3.f... +Compiling integrate_kbppv3_new.f... +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) @@ -26832,12 +26793,33 @@ 281 | 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_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... Compiling kbppv3d_stress.F... -Compiling integrate_kbppv3d.f... -Compiling integrate_d_stress.F... -Compiling integrate_kbppv3d_new.f... +kbppv3d_stress.F:102:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +kbppv3d_stress.F:106:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3d_stress.F:321:23: + + 320 | call iwrite(2,version,1) + | 2 + 321 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -26878,34 +26860,11 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d_stress.F:102:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -kbppv3d_stress.F:106:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d_stress.F:321:23: - - 320 | call iwrite(2,version,1) - | 2 - 321 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3d.f... +Compiling integrate_d_stress.F... +Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... -Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26962,6 +26921,7 @@ 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... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26985,6 +26945,8 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbppv3e.f... +Compiling integrate_kbppv3e_new.f... Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... @@ -26998,100 +26960,63 @@ Compiling wvfnc_new.F... Compiling wvfnc_expander_input.F... Compiling wvfnc_expander.F... -Compiling wvfnc_reformat.F... -Compiling wvfnc_ionize.F... -Compiling wvfnc_adjust.F... -Compiling v_wvfnc_init_input.F... -Compiling wvfnc_convert_restricted.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 silvestrelli_minimize_old.F... -Compiling pspw_wannier2.F... -Compiling pspw_translate.F... -Compiling expand_cell.F... -v_wvfnc_init_input.F:154:35: +wvfnc_init_input.F:244:43: - 144 | > mt_int,1,nup)) - | 2 + 234 | > mt_int,1,nup)) + | 2 ...... - 154 | > 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: + 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: - 59 | call iwrite(6,version,1) - | 2 + 234 | > mt_int,1,nup)) + | 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) -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) -v_wvfnc_new.F:73:22: + 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: - 61 | call dwrite(6,unita,9) - | 2 + 234 | > mt_int,1,nup)) + | 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)). -wvfnc_reformat.F:70:19: + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling wvfnc_reformat.F... +wvfnc_init.F:56:57: - 66 | call iread(5,version,1) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(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: + 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)). +wvfnc_init.F:115:20: - 81 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 - 82 | call iwrite(6,ngrid,3) + 115 | 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: +wvfnc_init.F:118:20: - 81 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 85 | call iwrite(6,ne,2) + 118 | 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: +wvfnc_init.F:141:22: - 83 | call dwrite(6,unita2,9) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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)). +Compiling wvfnc_ionize.F... wvfnc_expander.F:63:19: 62 | call iread(5,version,1) @@ -27138,61 +27063,56 @@ 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_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_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -v_wvfnc_init.F:90:20: +Compiling wvfnc_adjust.F... +wvfnc_new.F:169:20: - 89 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,ngrid,3) + 169 | 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_init.F:93:20: +wvfnc_new.F:172:20: - 89 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 ...... - 93 | call iwrite(6,ne,2) + 172 | 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_init.F:103:22: +wvfnc_new.F:199:26: - 91 | call dwrite(6,unita,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 199 | 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_new.F:297:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 297 | call dwrite(6,fz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:299:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 299 | call dwrite(6,fy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:301:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 301 | call dwrite(6,fx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling wvfnc_convert_restricted.F... +Compiling v_wvfnc_init_input.F... wvfnc_ionize.F:84:19: 83 | call iread(5,version,1) @@ -27239,37 +27159,60 @@ 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)). -wvfnc_init.F:56:57: +wvfnc_reformat.F:67:19: - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 + 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 ...... - 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)). -wvfnc_init.F:115:20: + 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: - 114 | call iwrite(6,version,1) + 81 | call iwrite(6,version,1) | 2 - 115 | 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_init.F:118:20: +wvfnc_reformat.F:85:20: - 114 | call iwrite(6,version,1) + 81 | call iwrite(6,version,1) | 2 ...... - 118 | call iwrite(6,ne,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_init.F:141:22: +wvfnc_reformat.F:122:24: - 116 | call dwrite(6,unita,9) - | 2 + 68 | call dread(5,unita,9) + | 2 ...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 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)). +v_wvfnc_init_input.F:154:35: + + 144 | > mt_int,1,nup)) + | 2 +...... + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -27332,61 +27275,6 @@ 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_new.F:169:20: - - 168 | call iwrite(6,version,1) - | 2 - 169 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:172:20: - - 168 | call iwrite(6,version,1) - | 2 -...... - 172 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:199:26: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 199 | 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_new.F:297:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 297 | call dwrite(6,fz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:299:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 299 | call dwrite(6,fy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:301:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -27497,6 +27385,81 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_wvfnc_init.F... +Compiling v_wvfnc_new.F... +v_wvfnc_init.F:46:59: + + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +v_wvfnc_init.F:90:20: + + 89 | call iwrite(6,version,1) + | 2 + 90 | 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_init.F:93:20: + + 89 | call iwrite(6,version,1) + | 2 +...... + 93 | 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_init.F:103:22: + + 91 | call dwrite(6,unita,9) + | 2 +...... + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling pspw_wannier_input.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.F... +Compiling silvestrelli_overlap.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_minimize.F... +Compiling pspw_wannier_old.F... +Compiling silvestrelli_overlap_old.F... +Compiling silvestrelli_minimize_old.F... +Compiling pspw_wannier2.F... +Compiling pspw_translate.F... +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), @@ -27513,6 +27476,7 @@ 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 band_reformat_c_wvfnc.F... expand_cell.F:51:44: 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) @@ -27521,9 +27485,6 @@ 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)). -Compiling wvfnc_expand_cell.F... -Compiling band_reformat_c_wvfnc.F... -Compiling makenodefunctions.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -27570,27 +27531,6 @@ 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 1 -Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) -makenodefunctions.F:133:28: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -makenodefunctions.F:133:33: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -27701,6 +27641,28 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling makenodefunctions.F... +makenodefunctions.F:113:72: + + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) +makenodefunctions.F:133:28: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +makenodefunctions.F:133:33: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a wvfnc_init_input.o wvfnc_init.o wvfnc_new.o wvfnc_expander_input.o wvfnc_expander.o wvfnc_reformat.o wvfnc_ionize.o wvfnc_adjust.o wvfnc_convert_restricted.o v_wvfnc_init_input.o v_wvfnc_init.o v_wvfnc_new.o pspw_wannier_input.o pspw_wannier.o silvestrelli_overlap.o silvestrelli_minimize.o pspw_wannier_old.o silvestrelli_overlap_old.o silvestrelli_minimize_old.o pspw_wannier2.o pspw_translate.o expand_cell.o wvfnc_expand_cell.o band_reformat_c_wvfnc.o makenodefunctions.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -27708,26 +27670,87 @@ Compiling cpsd_input.F... Compiling cpmd_input.F... Compiling cpsdv5.F... +cpsdv5.F:790:2: + + 790 | #warning backspace + | 1~~~~~~ +Warning: #warning backspace [-Wcpp] Compiling cpmdv5.F... Compiling mmsdv1.F... +cpsd_input.F:136:54: + + 116 | > geometry_optimize) + | 2 +...... + 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)). Compiling inner_loop_md.F... Compiling mm_loop.F... +cpmd_input.F:172:54: + + 155 | > geometry_optimize) + | 2 +...... + 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_lmbda.f... Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... Compiling psi_lmbda2.f... -Compiling psi_lmbda3.f... -cpsdv5.F:790:2: +cpmdv5.F:354:50: - 790 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] + 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)). +inner_loop_md.F:465:27: + + 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 2 +...... + 465 | > dcpl_mb(tmp1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop_md.F:531:30: + + 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + | 2 +...... + 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +cpsdv5.F:995:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 995 | > dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsdv5.F:996:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 996 | > dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... Compiling fei_output.F... Compiling dipole_motion.F... -Compiling pspw_et.F... -Compiling runsocket.F... -Compiling inner_loop.F... psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -27744,14 +27767,16 @@ 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)). -cpsd_input.F:136:54: +Compiling pspw_et.F... +Compiling runsocket.F... +pspw_et.F:1594:41: - 116 | > geometry_optimize) - | 2 + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 2 ...... - 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)). + 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)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -27768,30 +27793,7 @@ 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(*)). -cpmd_input.F:172:54: - - 155 | > geometry_optimize) - | 2 -...... - 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)). -inner_loop_md.F:465:27: - - 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 465 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_md.F:531:30: - - 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling inner_loop.F... inner_loop.F:477:27: 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -27808,46 +27810,6 @@ 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)). -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)). -pspw_et.F:1594:41: - - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 -...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:995:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 995 | > dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:996:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 996 | > dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). 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 @@ -27856,24 +27818,6 @@ Compiling pspw_noit_energy.F... Compiling pspw_energy.F... Compiling pspw_gradient.F... -Compiling pspw_bq_gradient.F... -Compiling pspw_stress.F... -Compiling cgsdv5.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 cgminimize2.F... -Compiling cgminimizeABC.F... -Compiling bfgsminimize.F... -Compiling bfgsminimize2.F... -Compiling bfgsminimize3.F... -Compiling bfgsminimizeABC.F... pspw_energy.F:65:51: 49 | > runme)) @@ -27890,7 +27834,7 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling bybminimize0.F... +Compiling pspw_bq_gradient.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -27899,9 +27843,14 @@ 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 bybminimize.F... -Compiling bybminimize2.F... -Compiling sdminimize.F... +Compiling pspw_stress.F... +Compiling cgsdv5.F... +Compiling cgmontecarlov1.F... +Compiling cgoptimize1.F... +Compiling cgmdv5.F... +Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... +Compiling cgsd_energy.F... cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -27934,31 +27883,6 @@ 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 719 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 729 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling nominimize.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -27991,38 +27915,7 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_excited.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -28047,6 +27940,7 @@ 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling cgsd_oep_eigenvalues.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -28087,6 +27981,74 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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 cgminimize.F... +mmmdv1.F:719:25: + + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 719 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +mmmdv1.F:729:25: + + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 729 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mmmdv1.F:732:25: + + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 732 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize2.F... +Compiling cgminimizeABC.F... +Compiling bfgsminimize.F... +Compiling bfgsminimize2.F... +Compiling bfgsminimize3.F... +Compiling bfgsminimizeABC.F... +Compiling bybminimize0.F... +Compiling bybminimize.F... +Compiling bybminimize2.F... +Compiling sdminimize.F... +Compiling nominimize.F... Compiling md_energy.F... Compiling kp_structure.F... Compiling pspw_director.F... @@ -28182,8 +28144,6 @@ Compiling update_unitcell.F... Compiling pspw_stress_numerical.F... Compiling pspw_force_numerical.F... -Compiling force_fd.F... -Compiling stress_fd.F... cell_optimize_input.F:250:32: 244 | > mt_int,1,optimize_strategy) @@ -28208,6 +28168,7 @@ 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling force_fd.F... cell_optimize.F:44:32: 36 | > mt_int,1,optimize_strategy) @@ -28224,6 +28185,7 @@ 48 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling stress_fd.F... stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -28289,6 +28251,14 @@ Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... Compiling pspw_springs.F... +pspw_qmmm.F:106:46: + + 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. + | 2 +...... + 106 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -28369,14 +28339,6 @@ 78 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -pspw_qmmm.F:106:46: - - 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. - | 2 -...... - 106 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling pspw_LJ.F... pspw_LJ.F:99:59: @@ -28577,22 +28539,6 @@ 602 | if (.not.rtdb_put(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ELF.F:83:30: - - 72 | call D3dB_r_Zero_Ends(1,dbl_mb(dns(1))) - | 2 -...... - 83 | call D3dB_r_Zero_Ends(1,dcpl_mb(dng(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ELF.F:105:35: - - 105 | call ycopy(n2ft3d,0.0d0,0,dcpl_mb(dng(1)),1) - | 1 -...... - 187 | call ycopy(nfft3d,dbl_mb(G_indx(1)),1,dbl_mb(Gx(1)),1) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_dplot.F:698:72: 698 | call pspw_add_core_dng(1.0d0,dbl_mb(rho(1))) @@ -28664,6 +28610,22 @@ 273 | > .false.,tag) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) +ELF.F:83:30: + + 72 | call D3dB_r_Zero_Ends(1,dbl_mb(dns(1))) + | 2 +...... + 83 | call D3dB_r_Zero_Ends(1,dcpl_mb(dng(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ELF.F:105:35: + + 105 | call ycopy(n2ft3d,0.0d0,0,dcpl_mb(dng(1)),1) + | 1 +...... + 187 | call ycopy(nfft3d,dbl_mb(G_indx(1)),1,dbl_mb(Gx(1)),1) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). ELF.F:446:72: 446 | tsum = tsum * dv @@ -28682,15 +28644,6 @@ Compiling wvfnc_new_lcao_density.F... Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... -Compiling lcao_generate_kematrix.F... -Compiling lcao_generate_vlmatrix.F... -Compiling lcao_generate_vnlmatrix.F... -Compiling lcao_generate_vhxcmatrix.F... -Compiling lcao_init_dn.F... -Compiling lcao_new_dn.F... -Compiling lcao_make_psi.F... -Compiling lcao_write_psi.F... -Compiling lcaov1.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -28699,6 +28652,14 @@ 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling lcao_generate_kematrix.F... +Compiling lcao_generate_vlmatrix.F... +Compiling lcao_generate_vnlmatrix.F... +Compiling lcao_generate_vhxcmatrix.F... +Compiling lcao_new_dn.F... +Compiling lcao_init_dn.F... +Compiling lcao_make_psi.F... +Compiling lcao_write_psi.F... lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -28731,6 +28692,23 @@ 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 lcaov1.F... +lcao_generate_vhxcmatrix.F:172:31: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vhxcmatrix.F:172:44: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -28762,22 +28740,6 @@ 188 | call iwrite(6,ne_excited,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -lcao_generate_vhxcmatrix.F:172:31: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vhxcmatrix.F:172:44: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). 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 lcao_wvfnc.o wvfnc_new_lcao_density.o lcao_write_matrix.o lcao_generate_smatrix.o lcao_generate_kematrix.o lcao_generate_vlmatrix.o lcao_generate_vnlmatrix.o lcao_generate_vhxcmatrix.o lcao_init_dn.o lcao_new_dn.o lcao_make_psi.o lcao_write_psi.o lcaov1.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -28799,26 +28761,26 @@ f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_utils.F... Compiling io_utils.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling chkerr.F... Compiling double_factorial.f... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling bessel_transform.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] 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] -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] 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 integrate.o paw_utils.o io_utils.o chkerr.o double_factorial.o bessel_transform.o paw_gauss_weights.o paw_spher_grid.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_basis Compiling paw_basis.F... Compiling paw_small_basis.F... -Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] paw_basis.F:365:27: @@ -28986,8 +28948,8 @@ 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_ovlp.F... Compiling paw_overlap_matrix.F... +Compiling paw_ovlp.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 @@ -28998,9 +28960,9 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a Making all in paw_special_functions Compiling paw_spher_func.F... -Compiling paw_double_factorial.F... Compiling paw_gamma_function.F... Compiling paw_hypergeom1F1.F... +Compiling paw_double_factorial.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_spher_func.o paw_double_factorial.o paw_gamma_function.o paw_hypergeom1F1.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a @@ -29043,9 +29005,9 @@ Making all in paw_hartree 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] +Compiling paw_energy_hartree_atom.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_matrix_hartree.o paw_pot_hartree.o paw_energy_hartree_atom.o @@ -29625,6 +29587,22 @@ 675 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_cpmd.F:538:40: + + 306 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 538 | call ycopy(2*(ne(1)+ne(2))*npack1,dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_cpmd.F:539:40: + + 306 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 539 | > dcpl_mb(psi0(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_inner_loop_md.F:331:32: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) @@ -29697,22 +29675,6 @@ 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_cpmd.F:538:40: - - 306 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 538 | call ycopy(2*(ne(1)+ne(2))*npack1,dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_cpmd.F:539:40: - - 306 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 539 | > dcpl_mb(psi0(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). 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 @@ -29724,8 +29686,8 @@ Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... -Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... +Compiling paw_bfgsminimize.F... Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: @@ -29752,22 +29714,6 @@ Compiling paw_stress_fd.F... Compiling paw_cell_optimize.F... Compiling paw_update_unitcell.F... -paw_cell_optimize.F:42:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 42 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_cell_optimize.F:46:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 46 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) @@ -29824,6 +29770,22 @@ 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_cell_optimize.F:42:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 42 | > mt_int,6,optimize_lattice) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_cell_optimize.F:46:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 46 | > mt_dbl,6,lattice_tolerances) + | 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/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_stress_numerical.o paw_stress_fd.o paw_cell_optimize.o paw_update_unitcell.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a @@ -29865,19 +29827,9 @@ Compiling band_minimizer.F... Compiling c_cgsd_energy.F... Compiling c_cgsd_noit_energy.F... -Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_energy_stress.F... +Compiling c_cgsd_energy_gradient.F... Compiling c_cgsd_excited.F... -Compiling c_cgminimize.F... -Compiling c_cgminimize2.F... -Compiling c_cgminimizeABC.F... -Compiling c_bfgsminimizeABC.F... -Compiling c_bfgsminimize.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) @@ -29886,22 +29838,9 @@ 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)). +Compiling c_cgminimize.F... +Compiling c_cgminimize2.F... +Compiling c_cgminimizeABC.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -29926,6 +29865,29 @@ 661 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +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_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)). 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 @@ -30091,54 +30053,6 @@ Compiling kbpp_band.F... Compiling kbpp_band_orb.F... Compiling setup_kbpp_band.f... -Compiling integrate_kbpp_band_local.F... -Compiling integrate_kbpp_band_nonlocal.F... -Compiling integrate_kbpp_band_orb.F... -Compiling kbpp_band_ray.F... -Compiling integrate_kbpp_band_local_new.F... -Compiling integrate_kbpp_band_ray.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_local.F... -Compiling HGH_band_nonlocal.F... -Compiling Tesseral_band.F... -kbpp_band_orb.F:104:48: - - 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:240:23: - - 239 | call iwrite(2,version,1) - | 2 - 240 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:245:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 245 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_orb.F:246:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 246 | call dwrite(2,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -30178,6 +30092,51 @@ 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 integrate_kbpp_band_local.F... +Compiling integrate_kbpp_band_nonlocal.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_orb.F... +Compiling kbpp_band_ray.F... +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... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -30201,61 +30160,14 @@ 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 HGH_band_local.F... +Compiling HGH_band_nonlocal.F... +Compiling Tesseral_band.F... Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... Compiling kbpp_e_band.F... Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling integrate_kbpp_e_band_nonlocal_new.F... -hghpp_band.F:123:27: - - 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 123 | 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)). -hghpp_band.F:374:23: - - 372 | call iwrite(2,psp_type,1) - | 2 - 373 | call iwrite(2,version,1) - 374 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghpp_band.F:377:23: - - 375 | call dwrite(2,unita,9) - | 2 - 376 | call cwrite(2,atom,2) - 377 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:378:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 378 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:395:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 395 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:472:25: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 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_local.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -30304,6 +30216,55 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:123:27: + + 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 123 | 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)). +hghpp_band.F:374:23: + + 372 | call iwrite(2,psp_type,1) + | 2 + 373 | call iwrite(2,version,1) + 374 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghpp_band.F:377:23: + + 375 | call dwrite(2,unita,9) + | 2 + 376 | call cwrite(2,atom,2) + 377 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:378:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 378 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:395:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 395 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:472:25: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 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_new.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -30312,7 +30273,6 @@ 697 | call ycopy(nprj*ngx*ngy*ngz*4,0.0d0,0,vnl,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling integrate_kbpp_e_band_local_new.F... rkbpp_band.F:625:43: 625 | call Parallel_Vector_SumAll(4*ngsize,rho_sc_k) @@ -30368,11 +30328,10 @@ 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_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... -Compiling integrate_kbpp_e_band_stress_ray.F... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -30396,6 +30355,9 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling integrate_kbpp_e_band_stress_local.F... +Compiling integrate_kbpp_e_band_stress_local_new.F... +Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock @@ -30403,10 +30365,9 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in makepsi Compiling c_wvfnc_new.F... -Compiling c_wvfnc_expander.F... Compiling c_wvfnc_adjust.F... +Compiling c_wvfnc_expander.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) @@ -30430,6 +30391,54 @@ 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling pspw_reformat_c_wvfnc.F... +c_wvfnc_new.F:188:20: + + 187 | call iwrite(6,version,1) + | 2 + 188 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:197:20: + + 187 | call iwrite(6,version,1) + | 2 +...... + 197 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:219:24: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:305:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 305 | call dwrite(6,rz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:307:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 307 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:309:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 309 | call dwrite(6,ry,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) @@ -30492,53 +30501,6 @@ 128 | call dwrite(6,rx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:188:20: - - 187 | call iwrite(6,version,1) - | 2 - 188 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:197:20: - - 187 | call iwrite(6,version,1) - | 2 -...... - 197 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:219:24: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:305:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 305 | call dwrite(6,rz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:307:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 307 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:309:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 309 | call dwrite(6,ry,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) @@ -30754,29 +30716,6 @@ Compiling cpsp_stress.F... Compiling c_semicore.F... Compiling c_semicore_force.F... -cpsp_stress.F:587:22: - - 586 | call iread(5,version,1) - | 2 - 587 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsp_stress.F:615:49: - - 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) - | 2 -...... - 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:542:22: 335 | > orb2, npack1) @@ -30809,6 +30748,21 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsp_stress.F:587:22: + + 586 | call iread(5,version,1) + | 2 + 587 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsp_stress.F:615:49: + + 605 | call Parallel_Brdcst_ivalues(MASTER,msglen,ierr) + | 2 +...... + 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -30961,6 +30915,14 @@ 1566 | > orb2, npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_semicore.F:459:32: + + 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a cpsp.o cpsp_relativistic.o cpsp_projector.o cpsp_stress.o c_semicore.o c_semicore_force.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a @@ -31180,17 +31142,8 @@ Compiling cpsi_KS.F... Compiling BGrsm.F... Compiling cpsi_spin2.F... -Compiling cpsi_read.F... Compiling c_check.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... -Compiling c_rho_symmetrizer.F... -Compiling cpsi_printeigall.F... +Compiling cpsi_read.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -31201,82 +31154,8 @@ 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) -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) -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)). +Compiling cpsi_write.F... +Compiling crho_read.F... BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -31293,85 +31172,29 @@ 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:117:26: +Compiling crho_write.F... +crho_read.F:87:25: - 107 | call iwrite(6,version,1) - | 2 -...... - 117 | call iwrite(6,ne,2) - | 1 + 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) -cpsi_write.F:310:26: +crho_read.F:110:56: - 107 | call iwrite(6,version,1) - | 2 + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 ...... - 310 | call iwrite(6,nfft,3) - | 1 + 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: +crho_write.F:90:26: - 107 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 -...... - 319 | call iwrite(6,ne,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) -cpsi_write.F:449:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:458:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:462:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:589:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 589 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:598:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 598 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -31475,48 +31298,6 @@ 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) -c_geodesic.F:928:25: - - 402 | > dbl_mb(ynewshift)) - | 2 -...... - 928 | > Ynew(1+(nb-1)*nbshift)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1018:25: - - 805 | > dbl_mb(tGshift),npack1, - | 2 -...... - 1018 | > tG(1+(nb-1)*nbshift),npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1507:30: - - 392 | > dbl_mb(vtshift), - | 2 -...... - 1507 | > dcpl_mb(Bdag), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1523:30: - - 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), - | 2 -...... - 1523 | > dcpl_mb(tmp2(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_geodesic.F:1668:72: - - 1668 | denergy = denergy + denergyB - | ^ -Warning: 'denergy' is used uninitialized [-Wuninitialized] -c_geodesic.F:1594:21: - - 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag - | ^ -note: 'denergy' was declared here cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -31596,6 +31377,7 @@ 542 | > call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(8) +Compiling cpsi_new.F... cpsi_KS.F:618:72: 618 | > call cpsi_project_out_f_orb1(nb,i,dbl_mb(psi1_shift)) @@ -31616,6 +31398,186 @@ 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) +cpsi_write.F:108:26: + + 107 | call iwrite(6,version,1) + | 2 + 108 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:117:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 117 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:310:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 310 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:319:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 319 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:449:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 449 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:458:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 458 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:462:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 462 | call iwrite(37,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:465:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 465 | call iwrite(37,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:589:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 589 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:598:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 598 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_cpsi_new.F... +Compiling v_cpsi_read.F... +c_geodesic.F:928:25: + + 402 | > dbl_mb(ynewshift)) + | 2 +...... + 928 | > Ynew(1+(nb-1)*nbshift)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1018:25: + + 805 | > dbl_mb(tGshift),npack1, + | 2 +...... + 1018 | > tG(1+(nb-1)*nbshift),npack1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1507:30: + + 392 | > dbl_mb(vtshift), + | 2 +...... + 1507 | > dcpl_mb(Bdag), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_geodesic.F:1523:30: + + 1421 | > dbl_mb(cpsi_data_get_allptr(Vt_tag)), + | 2 +...... + 1523 | > dcpl_mb(tmp2(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling v_cpsi_write.F... +Compiling c_rho_symmetrizer.F... +c_geodesic.F:1668:72: + + 1668 | denergy = denergy + denergyB + | ^ +Warning: 'denergy' is used uninitialized [-Wuninitialized] +c_geodesic.F:1594:21: + + 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag + | ^ +note: 'denergy' was declared here +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) +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 cpsi_printeigall.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -32086,6 +32048,37 @@ 89 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:76:22: + + 72 | call iread(5,version,1) + | 2 +...... + 76 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:84:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 83 | msglen = 3 + 84 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:90:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 90 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -32132,43 +32125,12 @@ 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 Making all in electron -Compiling chi_H.F... Compiling chi_Hv4.F... +Compiling chi_H.F... 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_H.o chi_Hv4.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libofpw.a @@ -32249,37 +32211,19 @@ Compiling dcffti.F... Compiling scffti.F... Compiling dcftb1.F... -Compiling scftb1.F... Compiling dcftf1.F... +Compiling scftb1.F... Compiling scftf1.F... Compiling dcfti1.F... Compiling scfti1.F... -Compiling dpssb.F... Compiling spssb.F... Compiling dpssb2.F... +Compiling dpssb.F... Compiling spssb2.F... -Compiling dpssb3.F... Compiling spssb3.F... +Compiling dpssb3.F... Compiling dpssb4.F... Compiling spssb4.F... -Compiling dpssb5.F... -Compiling spssb5.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) dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -32312,6 +32256,22 @@ 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) +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 @@ -32360,6 +32320,8 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dpssb5.F... +Compiling spssb5.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -32427,9 +32389,6 @@ Compiling dpssf.F... Compiling spssf.F... Compiling dpssf2.F... -Compiling spssf2.F... -Compiling dpssf3.F... -Compiling spssf3.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -32446,7 +32405,8 @@ 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 dpssf4.F... +Compiling dpssf3.F... +Compiling spssf2.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -32479,9 +32439,10 @@ 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 spssf5.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -32490,7 +32451,6 @@ 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) -Compiling drfftb.F... dpssf4.F:52:41: 34 | do 103 i=2,ido,2 @@ -32523,7 +32483,6 @@ 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) -Compiling srfftb.F... dpssf4.F:56:41: 34 | do 103 i=2,ido,2 @@ -32532,8 +32491,6 @@ 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 drfftf.F... -Compiling srfftf.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -32598,6 +32555,11 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf5.F... +Compiling drfftb.F... +Compiling srfftb.F... +Compiling drfftf.F... +Compiling srfftf.F... Compiling drffti.F... Compiling srffti.F... Compiling drftb1.F... @@ -32608,7 +32570,6 @@ Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... -Compiling dradb3.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -32625,8 +32586,7 @@ 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 sradb3.F... -Compiling dradb4.F... +Compiling dradb3.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -32659,7 +32619,10 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb3.F... +Compiling dradb4.F... Compiling sradb4.F... +Compiling dradb5.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -32708,10 +32671,7 @@ 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 dradb5.F... Compiling sradb5.F... -Compiling dradbg.F... -Compiling sradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -32760,7 +32720,6 @@ 76 | ch(1+i*2,k,4) = wa3(i*2-1)*di4 + wa3(i*2)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf2.F... dradb5.F:77:44: 44 | do i = 1, ((ido - 1)/2) @@ -32777,11 +32736,9 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf2.F... -Compiling dradf3.F... -Compiling sradf3.F... -Compiling dradf4.F... -Compiling sradf4.F... +Compiling dradbg.F... +Compiling sradbg.F... +Compiling dradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -32797,6 +32754,8 @@ 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf2.F... +Compiling dradf3.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -32828,6 +32787,11 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf3.F... +Compiling dradf4.F... +Compiling sradf4.F... +Compiling dradf5.F... +Compiling sradf5.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -32875,8 +32839,6 @@ 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradf5.F... -Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -32949,14 +32911,14 @@ Making all in pfft Compiling blktrn.F... Compiling drain.F... -Compiling fillup.F... Compiling mapfil.F... +Compiling fillup.F... Compiling mapchk.F... Compiling prlst2.F... Compiling xstop.F... -Compiling pairup.F... -Compiling gexit.F... Compiling igdiff.F... +Compiling gexit.F... +Compiling pairup.F... Compiling lstcnt.F... Compiling lstind.F... Compiling pfft.F... @@ -32996,13 +32958,13 @@ Compiling ana_chgdst.F... Compiling ana_data.F... Compiling ana_define.F... -Compiling ana_diel.F... Compiling ana_esppt.F... +Compiling ana_diel.F... Compiling ana_finish.F... Compiling ana_groups.F... Compiling ana_hbond.F... -Compiling ana_init.F... Compiling ana_index.F... +Compiling ana_init.F... Compiling ana_inirms.F... Compiling ana_initx.F... Compiling ana_input.F... @@ -33010,15 +32972,6 @@ Compiling ana_rama.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... -Compiling ana_sizref.F... -Compiling ana_tag.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -33034,6 +32987,16 @@ 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) +ana_pltgrd.F:159:29: + + 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 + 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) + 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_rdfram.F... +Compiling ana_rdref.F... ana_rdfram.F:194:29: 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) @@ -33041,6 +33004,13 @@ 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_rdtop.F... +Compiling ana_report.F... +Compiling ana_rmsdev.F... +Compiling ana_rtdbin.F... +Compiling ana_select.F... +Compiling ana_sizref.F... +Compiling ana_tag.F... Compiling ana_task.F... Compiling ana_torsion.F... ana_rdtop.F:165:29: @@ -33051,16 +33021,6 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling ana_wtfram.F... -ana_pltgrd.F:159:29: - - 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 - 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) - 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_wthdr.F... ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -33068,6 +33028,8 @@ 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_wtfram.F... +Compiling ana_wthdr.F... Compiling ana_wrtpdb.F... Compiling ana_wrtxyz.F... Compiling ana_xaver.F... @@ -33093,37 +33055,13 @@ ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libanalyze.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libanalyze.a Making libraries in nwmd -Compiling nwmd.F... Compiling md_start.F... +Compiling nwmd.F... Compiling md_input.F... Compiling md_main.F... Compiling md_finish.F... Compiling prp_init.F... Compiling prp_main.F... -md_input.F:1849:52: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -md_input.F:1881:50: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -md_input.F:1889:54: - - 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) - | 2 -...... - 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_start.F:1986:7: 1717 | call md_abort('Unable to read restart file in md_rest ',me) @@ -33171,6 +33109,30 @@ 1333 | call ga_brdcst(mrg_d37,npx,nbytes,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +md_input.F:1849:52: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1849 | if(.not.rtdb_put(irtdb,'md:idscb',mt_int,nscb,idscb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +md_input.F:1881:50: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1881 | if(.not.rtdb_put(irtdb,'md:facpmf',mt_dbl,1,facpmf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +md_input.F:1889:54: + + 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) + | 2 +...... + 1889 | if(.not.rtdb_put(irtdb,'md:itime',mt_int,mtimes,itime)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) md_main.F:1608:57: 1608 | if(frequency(mdstep,nfrest)) call md_wrtrst(lfnrst,rfile,.true.) @@ -33283,20 +33245,13 @@ Compiling cf_forces.F... Compiling cf_forcep.F... Compiling cf_hopping.F... +Compiling cf_list.F... Compiling cf_induce.F... Compiling cf_init.F... -Compiling cf_list.F... Compiling cf_main.F... -Compiling cf_pbc.F... Compiling cf_pairs.F... +Compiling cf_pbc.F... 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) @@ -33305,54 +33260,8 @@ 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)). -cf_rdtop.F:356:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -cf_rdtop.F:472:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 472 | call ga_brdcst(mcf_69,iffld,numbi,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pme_grid.F:522:49: - - 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) - | 2 -...... - 522 | call ga_get(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -pme_grid.F:488:49: - - 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) - | 2 -...... - 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -pme_grid.F:488:57: - - 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) - | 2 -...... - 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -pme_grid.F:329:7: - - 329 | + grid(1,1),mgrx) - | 1 -...... - 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)). +Compiling cf_shake.F... +Compiling cf_grid.F... cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -33377,6 +33286,27 @@ 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_rdtop.F... +cf_rdtop.F:356:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +cf_rdtop.F:472:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 472 | call ga_brdcst(mcf_69,iffld,numbi,0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling cf_uhop.F... +Compiling pme_init.F... +Compiling pme_fft.F... +Compiling pme_grid.F... cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -33513,6 +33443,38 @@ 3992 | call ga_dgop(mcf_68,dera,5*nsatot,'+') | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pme_grid.F:522:49: + + 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) + | 2 +...... + 522 | call ga_get(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +pme_grid.F:488:49: + + 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) + | 2 +...... + 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +pme_grid.F:488:57: + + 200 | + jlsl+maxy-1,grid(minx,miny,k),mgrx,one) + | 2 +...... + 488 | call ga_acc(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +pme_grid.F:329:7: + + 329 | + grid(1,1),mgrx) + | 1 +...... + 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)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcafe.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcafe.a cf_d.o cf_fp.o cf_f.o cf_finish.o cf_forces.o cf_forcep.o cf_hopping.o cf_induce.o cf_init.o cf_list.o cf_main.o cf_pairs.o cf_pbc.o cf_rdgeom.o cf_shake.o cf_grid.o cf_rdtop.o cf_uhop.o pme_init.o pme_fft.o pme_grid.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libcafe.a @@ -33703,10 +33665,18 @@ 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... @@ -33719,23 +33689,23 @@ Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.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 react2.F... Compiling saddle.F... -Compiling setpth.F... Compiling diagf.F... +Compiling setpth.F... Compiling pmlqsp.F... Compiling mxlneq.F... Compiling pmclqa.F... Compiling path.F... Compiling path2.F... +drdy_nwc_get.F:24:55: + + 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) + | 2 +...... + 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 pot1.F... Compiling euler.F... Compiling pmlqa.F... @@ -33751,14 +33721,6 @@ 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)) - | 2 -...... - 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)). nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -33850,30 +33812,9 @@ Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... -Compiling task_qmmm_energy.F... Compiling qmmm_main.F... +Compiling task_qmmm_energy.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... -Compiling qmmm_property.F... -qmmm_main.F:72:54: - - 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling task_qmmm_fep.F... qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -33887,52 +33828,15 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -Compiling task_qmmm_abc.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_bq.F:66:34: - - 42 | > mt_dbl,3*n,c)) - | 2 -...... - 66 | > mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -qmmm_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -qmmm_output.F:70:43: +qmmm_main.F:72:54: - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 + 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 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)). + 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling qmmm_bq.F... qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -33954,22 +33858,18 @@ 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)). -task_qmmm_dynamics.F:110:28: - - 102 | > mt_int,1,nregion)) - | 2 -...... - 110 | $ 1, oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -task_qmmm_dynamics.F:44:57: +Compiling qmmm_esp.F... +Compiling qmmm_cons.F... +Compiling qmmm_geom.F... +Compiling qmmm_bq_data.F... +qmmm_bq.F:66:34: - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 + 42 | > mt_dbl,3*n,c)) + | 2 ...... - 265 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). + 66 | > mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -33978,6 +33878,24 @@ 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)). +Compiling task_qmmm_optimize.F... +Compiling task_qmmm_dynamics.F... +task_qmmm_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -34002,38 +33920,23 @@ 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: - - 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: - - 326 | 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_fep.F:60:32: +task_qmmm_dynamics.F:110:28: - 60 | > mt_int,1,nregion)) - | 1 + 102 | > mt_int,1,nregion)) + | 2 ...... - 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: + 110 | $ 1, oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +task_qmmm_dynamics.F:44:57: - 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 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) + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling qmmm_output.F... task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -34058,22 +33961,8 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -task_qmmm_energy.F:1051:32: - - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling mm_utils.F... +Compiling qmmm_input.F... qmmm_esp.F:182:36: 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) @@ -34090,6 +33979,16 @@ 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_pes.F... +qmmm_output.F:70:43: + + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +...... + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling qmmm_property.F... qmmm_cons.F:230:28: 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) @@ -34098,30 +33997,37 @@ 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)). -task_qmmm_abc.F:355:34: +qmmm_input.F:550:44: - 250 | > mt_dbl,1,eref)) then - | 2 + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 ...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_qmmm_abc.F:369:62: + 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: - 268 | > mt_dbl,1,eref)) - | 2 + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 ...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_qmmm_abc.F:119:11: + 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: - 119 | > fn, - | 1 + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 ...... - 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)). + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -34285,6 +34191,30 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_abc.F:355:34: + + 250 | > mt_dbl,1,eref)) then + | 2 +...... + 355 | $ mt_log,1,oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +task_qmmm_abc.F:369:62: + + 268 | > mt_dbl,1,eref)) + | 2 +...... + 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +task_qmmm_abc.F:119:11: + + 119 | > fn, + | 1 +...... + 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, @@ -34319,6 +34249,38 @@ 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: + + 326 | 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_fep.F:60:32: + + 60 | > 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: + + 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) mm_interface.F:2716:35: 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') @@ -34356,28 +34318,40 @@ ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmmm.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libqmmm.a Making libraries in qmd -Compiling qmd_init.F... Compiling qmd_driver.F... Compiling qmd_main.F... +Compiling qmd_init.F... Compiling qmd_input.F... Compiling qmd_start.F... Compiling task_qmd.F... Compiling qmd_nucl_dt2.F... -Compiling qmd_nucl_dt.F... Compiling qmd_gradient.F... +Compiling qmd_nucl_dt.F... Compiling qmd_geom_store.F... -Compiling qmd_thermostat.F... -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_nucl_vel.F... -Compiling qmd_read_rst.F... -Compiling qmd_gamdev.F... -Compiling qmd_sumno.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_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, @@ -34416,16 +34390,7 @@ 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_common.fh:34:29: - - 34 | common/qmd_thermostats/do_berendsen,tau, - | 1 -Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_common.fh:34:29: - - 34 | common/qmd_thermostats/do_berendsen,tau, - | 1 -Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_thermostat.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34441,11 +34406,7 @@ 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] -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_kinetic.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34461,6 +34422,14 @@ 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_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, @@ -34499,14 +34468,8 @@ 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] -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) +Compiling qmd_write_trj.F... +Compiling qmd_write_rst.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34522,6 +34485,9 @@ 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_ran1.F... +Compiling qmd_gasdev.F... +Compiling qmd_randomize.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34537,22 +34503,6 @@ 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_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_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34568,6 +34518,9 @@ 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_nucl_pos.F... +Compiling qmd_nucl_vel.F... +Compiling qmd_read_rst.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34583,24 +34536,6 @@ 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_fix_momentum.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_tdks_enmo.F... -Compiling qmd_tddft_enmo.F... -Compiling qmd_namd_init.F... -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34706,12 +34641,10 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_namd_input.F... -Compiling qmd_set_den.F... -Compiling qmd_coords_vels.F... -Compiling qmd_civecs_read.F... -Compiling qmd_property.F... -Compiling qmd_ext.F... +Compiling qmd_gamdev.F... +Compiling qmd_sumno.F... +Compiling qmd_fix_momentum.F... +Compiling qmd_freeze_inactive.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34742,6 +34675,10 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_cavity.F... +Compiling qmd_energy.F... +Compiling qmd_coup.F... +Compiling qmd_move_civecs.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34757,6 +34694,8 @@ 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_tdks_enmo.F... +Compiling qmd_elec_prop.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34772,14 +34711,25 @@ 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: +Compiling qmd_tddft_enmo.F... +Compiling qmd_namd_init.F... +Compiling qmd_namd_input.F... +qmd_tdks_enmo.F:302:49: - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 + 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) + | 2 ...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + 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)/REAL(8)). +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, @@ -34795,30 +34745,21 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_namd_input.F:46:52: +qmd_common.fh:34:29: - 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_tdks_enmo.F:302:49: + 34 | common/qmd_thermostats/do_berendsen,tau, + | 1 +Warning: Padding of 4 bytes required before 'tau' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmd_common.fh:34:29: - 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: + 34 | common/qmd_thermostats/do_berendsen,tau, + | 1 +Warning: Padding of 4 bytes required before 'r_nh' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmd_common.fh:34:29: - 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)). + 34 | common/qmd_thermostats/do_berendsen,tau, + | 1 +Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34834,6 +34775,9 @@ 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, @@ -34864,14 +34808,6 @@ 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, @@ -34887,6 +34823,14 @@ 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_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, @@ -34917,6 +34861,15 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_property.F... +qmd_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, @@ -34932,6 +34885,14 @@ 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, @@ -34947,6 +34908,7 @@ 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_ext.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -35016,13 +34978,12 @@ Compiling et_calc_fmo.F... Compiling et_fmo_util.F... Compiling et_input.F... -Compiling et_det.F... Compiling et_2e.F... +Compiling et_det.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)) @@ -35031,14 +34992,6 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -et_movecs_read.F:106:43: - - 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 -...... - 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). et_calc.F:632:53: 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then @@ -35047,6 +35000,15 @@ 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling et_omega2_mult.F... +et_movecs_read.F:106:43: + + 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 +...... + 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libetrans.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libetrans.a @@ -35249,26 +35211,6 @@ 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_ao2e.F... -Compiling tce_filename.F... -Compiling createfile.F... -Compiling deletefile.F... -Compiling reconcilefile.F... -Compiling gatodra.F... -Compiling dratoga.F... -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... tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35285,11 +35227,15 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -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_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... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -35298,6 +35244,22 @@ 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 gatodra.F... +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... @@ -35316,13 +35278,9 @@ Compiling tce_nud1.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... +Making all in diis Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... -Compiling tce_mod1_offset_new.F... -Compiling tce_eom_init.F... -Compiling tce_eom_tidy.F... -Compiling tce_eom_xdiagon.F... -Compiling tce_eom_ydiagon.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -35331,6 +35289,11 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_mod1_offset_new.F... +Compiling tce_eom_init.F... +Compiling tce_eom_tidy.F... +Compiling tce_eom_xdiagon.F... +Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... @@ -35354,11 +35317,6 @@ 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 @@ -35367,12 +35325,16 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +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... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... -Making all in diis Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... @@ -35398,6 +35360,7 @@ Compiling tce_fourindex_cleanup.F... Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... +Compiling tce_create_t1.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35406,13 +35369,13 @@ 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_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... +Compiling tce_diis.F... Compiling tce_create_x1.F... -Compiling tce_create_x2.F... Compiling tce_create_x3.F... +Compiling tce_create_x2.F... Compiling tce_create_x4.F... Compiling tce_create_y1.F... Compiling tce_create_y2.F... @@ -35430,48 +35393,56 @@ Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... Compiling tce_t4_offset_new.F... +Compiling tce_diis_init.F... Compiling tce_x1_offset_new.F... +Compiling tce_diis_switch.F... Compiling tce_x2_offset_new.F... Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... Compiling tce_y1_offset_new.F... Compiling tce_y2_offset_new.F... Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... Compiling tce_ccsdt_driver.F... +Compiling tce_jacobi_t2.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... +Compiling tce_jacobi_t3.F... Compiling tce_ccsdt_lambda_driver.F... Compiling tce_ccsdtq_lambda_driver.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... Compiling tce_ccsdtq_response_driver.F... Compiling tce_ccsd_symm_polar.F... +Compiling tce_jacobi_t4.F... Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... +Compiling tce_jacobi_l1.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... Compiling tce_ao2e_new.F... Compiling tce_mo2e_new.F... Compiling tce_tile_new.F... +Compiling tce_jacobi_l2.F... Compiling tce_init_new.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_mo2e_disk.F... -Compiling tce_diis.F... -Compiling tce_diis_init.F... -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_diis_switch.F... -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tce_jacobi_l3.F... +tce_tile_new.F:112:50: + + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 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)). tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -35512,35 +35483,40 @@ 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) -tce_tile_new.F:112:50: - - 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 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_diis_tidy.F... -Compiling tce_jacobi_t1.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... +Compiling tce_ao2e_disk.F... +Compiling tce_jacobi_x2.F... +Compiling tce_jacobi_x3.F... +Compiling tce_mo2e_disk.F... +Compiling tce_mo2e_disk_2eorb.F... +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_jacobi_x4.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_jacobi_y1.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tce_jacobi_y4.F... Compiling tce_mo2e_2emet3.F... +Compiling tce_jacobi_t3a.F... Compiling tce_mo2e_2emet3_n5.F... Compiling tce_mo2e_2emet4.F... Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... -Compiling tce_jacobi_t2.F... Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... -Compiling tce_jacobi_t3.F... Compiling tce_schmidt.F... Compiling tensor_read_write.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... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -35557,7 +35533,8 @@ 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_t4.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... Compiling new4ind_N5_osu.F... @@ -35565,27 +35542,12 @@ Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_eom_xguess.F... Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... -Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling tce_jacobi_x4.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... +Compiling ma_transpose.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 @@ -35596,8 +35558,8 @@ 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_lr1.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 @@ -35614,20 +35576,6 @@ Compiling ccsd_1pdm_ph_mo.F... 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... -Compiling zvec_x_a_d.F... -Compiling zvec_x_a_e_a.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35644,6 +35592,20 @@ 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_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... +Compiling zvec_x_a_d.F... +Compiling zvec_x_a_e_a.F... Compiling zvec_x_a_e_b.F... Compiling zvec_x_a_f_a.F... Compiling zvec_x_a_f_b.F... @@ -35740,13 +35702,6 @@ 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... -Compiling eomccsd_2pdm_hphh_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -35755,6 +35710,13 @@ 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_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... Compiling eomccsd_2pdm_pphh_mo.F... @@ -35778,8 +35740,8 @@ Compiling cc2_t1.F... Compiling cc2_t2.F... Compiling ccsd_1prdm.F... -Compiling ccsd_1prdm_hh.F... Compiling ccsd_1prdm_hp.F... +Compiling ccsd_1prdm_hh.F... Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_pp.F... Compiling icsd_t1.F... @@ -35792,8 +35754,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_lambda Compiling ccsd_lambda1_1.F... -Compiling ccsd_lambda1_2.F... Compiling ccsd_lambda2.F... +Compiling ccsd_lambda1_2.F... Compiling ccsd_density1.F... Compiling ccsd_lambda1_mod.F... ccsd_lambda1_mod.F:5436:72: @@ -35839,17 +35801,6 @@ 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... -Compiling ccsd_t_restart.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -35860,33 +35811,6 @@ 32 | integer k_right,l_right | ^ note: 'k_right' declared here -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 -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... ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -35907,6 +35831,7 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsd2_q_right.F... ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -35917,6 +35842,21 @@ 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... +Compiling cr_ccsd_t_D.F... +Compiling cr_ccsd_t_E.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 ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -35927,16 +35867,11 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsd_t_singles_l_6dts.F... -Compiling ccsd_t_doubles_l_6dts.F... -Compiling ccsd_t_dts_kernels_omp.F... -Compiling ccsd_t_transpose.F... -Compiling offl_ccsd_t_doubles_l.F... -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... +Compiling cr_ccsd_t_N.F... +Compiling lr_ccsd_tq.F... +Compiling cr_qcisd_t.F... +Compiling m2_dot_m1t1.F... +Compiling ccsd_t_restart.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -35957,32 +35892,47 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +ccsd_t_restart.F:82:21: + + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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... +Compiling ccsd_t_pstat.F... +Compiling ccsd_t_dot.F... +Compiling ccsd_t_neword.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cr_ccsd_t.o lr_ccsd_t.o ccsd_t.o ccsd_t_doubles.o ccsd_t_singles.o lambda_ccsd_t.o lambda_ccsd_t_left.o ccsd_t_doubles_l.o ccsd_t_singles_l.o ccsd2_t.o ccsd2_t_left.o ccsd2_q.o ccsd2_q_left.o ccsd2_q_right.o ccsdt2_q.o ccsdt2_q_left.o ccsdt2_q_right.o cr_ccsd_t_D.o cr_ccsd_t_E.o cr_ccsd_t_N.o lr_ccsd_tq.o cr_qcisd_t.o m2_dot_m1t1.o ccsd_t_restart.o ccsd_t_6dts.o ccsd_t_singles_l_6dts.o ccsd_t_doubles_l_6dts.o ccsd_t_dts_kernels_omp.o ccsd_t_transpose.o offl_ccsd_t_doubles_l.o ccsd_t_kernels_omp.o tce_hashnsort.o ccsd_t_pstat.o ccsd_t_dot.o ccsd_t_neword.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in cr-eomccsd_t Compiling c1_c1.F... -Compiling c2_c2.F... -Compiling cr_eomccsd_t.F... Compiling cr_eomccsd_t_gr.F... Compiling t2t12.F... Compiling nr0.F... Compiling c1excit2.F... Compiling c2excit2.F... -Compiling q3rexpt2.F... +Compiling c2_c2.F... +Compiling cr_eomccsd_t.F... 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... -Compiling cr_eomccsd_t_n2_1_2.F... +Compiling q3rexpt2.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) @@ -36003,12 +35953,6 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -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... 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) @@ -36029,6 +35973,24 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here +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... +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... Compiling cr_eomccsd_t_n2_1_4_1.F... @@ -36279,8 +36241,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in lccsd Compiling lccsd_e.F... -Compiling lccsd_t1.F... Compiling lccsd_t2.F... +Compiling lccsd_t1.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 lccsd_e.o lccsd_t1.o lccsd_t2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a @@ -36336,8 +36298,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in cis Compiling cis.F... -Compiling cis_x1.F... Compiling cis_xdiagon.F... +Compiling cis_x1.F... Compiling cis_xtidy.F... Compiling cis_xguess.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock @@ -36351,8 +36313,8 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a cisd_e.o cisd_c1.o cisd_c2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in cisdt -Compiling cisdt_e.F... Compiling cisdt_c1.F... +Compiling cisdt_e.F... Compiling cisdt_c2.F... Compiling cisdt_c3.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock @@ -36369,8 +36331,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsd_act Compiling ccsd_ea.F... -Compiling ccsd_t1a.F... Compiling ccsd_t2a.F... +Compiling ccsd_t1a.F... Compiling activity.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 ccsd_ea.o ccsd_t1a.o ccsd_t2a.o activity.o @@ -36388,9 +36350,9 @@ Compiling q3rexpt2_act.F... Compiling cr_ccsd_t_N_act.F... Compiling creomccsd_t_n2_act_mem.F... -Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... +Compiling cr_eomccsd_tasim.F... cr_eomccsd_tasim.F:261:72: 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -36503,9 +36465,9 @@ Compiling ccsdt_t1.F... Compiling ccsdt_t2.F... Compiling ccsdt_t3.F... +Compiling ccsdt_t3a.F... Compiling ccsdt_t1a.F... Compiling ccsdt_t2a.F... -Compiling ccsdt_t3a.F... Compiling ccsdt_t3_1.F... Compiling ccsdt_t3_1_1.F... Compiling OFFSET_ccsdt_t3_1_1.F... @@ -36672,8 +36634,8 @@ Compiling ccsdt_t3a_8_2.F... Compiling ccsdt_t3a_8_2_1.F... Compiling OFFSET_ccsdt_t3a_8_2_1.F... -Compiling ccsdt_t3a_8_2_2.F... Compiling ccsdt_t3a_8_3.F... +Compiling ccsdt_t3a_8_2_2.F... Compiling ccsdt_t3a_8_3_1.F... Compiling OFFSET_ccsdt_t3a_8_3_1.F... Compiling ccsdt_t3a_8_3_2.F... @@ -36873,8 +36835,8 @@ Compiling OFFSET_ccsdt_lambda1_9_6_1.F... Compiling ccsdt_lambda1_10.F... Compiling ccsdt_lambda1_10_1.F... -Compiling ccsdt_lambda1_10_2.F... Compiling OFFSET_ccsdt_lambda1_10_1.F... +Compiling ccsdt_lambda1_10_2.F... Compiling ccsdt_lambda1_10_3.F... Compiling ccsdt_lambda1_11.F... Compiling ccsdt_lambda1_11_1.F... @@ -36893,9 +36855,9 @@ Compiling ccsdt_lambda1_14.F... Compiling ccsdt_lambda1_14_1.F... Compiling OFFSET_ccsdt_lambda1_14_1.F... -Compiling ccsdt_lambda1_14_2.F... Compiling ccsdt_lambda1_14_3.F... Compiling ccsdt_lambda1_14_3_1.F... +Compiling ccsdt_lambda1_14_2.F... Compiling OFFSET_ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3_2.F... Compiling ccsdt_lambda1_14_3_3.F... @@ -36999,8 +36961,8 @@ Compiling OFFSET_ccsdt_lambda1_21_2_1.F... Compiling ccsdt_lambda1_21_2_1_1.F... Compiling OFFSET_ccsdt_lambda1_21_2_1_1.F... -Compiling ccsdt_lambda2.F... Compiling ccsdt_lambda2_1.F... +Compiling ccsdt_lambda2.F... Compiling ccsdt_lambda2_2.F... Compiling ccsdt_lambda2_2_1.F... Compiling OFFSET_ccsdt_lambda2_2_1.F... @@ -37033,8 +36995,8 @@ Compiling ccsdt_lambda2_7_2.F... Compiling ccsdt_lambda2_7_2_1.F... Compiling OFFSET_ccsdt_lambda2_7_2_1.F... -Compiling ccsdt_lambda2_7_2_2.F... Compiling ccsdt_lambda2_7_3.F... +Compiling ccsdt_lambda2_7_2_2.F... Compiling ccsdt_lambda2_8.F... Compiling ccsdt_lambda2_8_1.F... Compiling OFFSET_ccsdt_lambda2_8_1.F... @@ -37334,8 +37296,8 @@ Compiling alpha_1_1_2.F... Compiling alpha_1_1_3_1.F... Compiling alpha_1_1_3_2.F... -Compiling alpha_1_1_3.F... Compiling alpha_1_1_4_1.F... +Compiling alpha_1_1_3.F... Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_4.F... Compiling alpha_1_1_5_1.F... @@ -37533,8 +37495,8 @@ Compiling dip_r.F... Compiling offset_alpha_1_1_1.F... Compiling offset_alpha_1_1_3_1.F... -Compiling offset_alpha_1_1_4_1.F... Compiling offset_alpha_1_1_5_1.F... +Compiling offset_alpha_1_1_4_1.F... Compiling offset_alpha_1_1_6_1.F... Compiling offset_alpha_1_2_1.F... Compiling offset_alpha_1_3_1.F... @@ -37549,14 +37511,14 @@ Compiling offset_alpha_2_3_1_3_1.F... Compiling offset_alpha_2_3_1_4_1.F... Compiling offset_alpha_2_3_1.F... -Compiling offset_alpha_2_3_2_1.F... Compiling offset_alpha_2_3_2_3_1.F... +Compiling offset_alpha_2_3_2_1.F... Compiling offset_alpha_2_3_2_4_1.F... Compiling offset_alpha_2_3_3_1.F... Compiling offset_alpha_2_3_4_1.F... Compiling offset_alpha_2_3_5_1.F... -Compiling offset_alpha_2_3_6_1.F... Compiling offset_alpha_2_3_7_1.F... +Compiling offset_alpha_2_3_6_1.F... Compiling offset_alpha_2_3_8_1.F... Compiling offset_alpha_2_3_9_1_1.F... Compiling offset_alpha_2_3_9_1.F... @@ -37568,9 +37530,9 @@ Compiling offset_alpha_2_5_10_2_1.F... Compiling offset_alpha_2_5_10_3_1.F... Compiling offset_alpha_2_5_10_4_1.F... +Compiling offset_alpha_2_5_10_7_1.F... Compiling offset_alpha_2_5_10_5_1.F... Compiling offset_alpha_2_5_10_6_1.F... -Compiling offset_alpha_2_5_10_7_1.F... Compiling offset_alpha_2_5_10_8_1_1.F... Compiling offset_alpha_2_5_10_8_1.F... Compiling offset_alpha_2_5_11_1_1.F... @@ -37698,21 +37660,6 @@ Compiling create_mr_evl_sorted.F... Compiling pgcreatefile.F... 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... -Compiling tce_mrcc_jacobi_t2.F... -Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -37721,14 +37668,8 @@ 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_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_ao2e.F... +Compiling tce_subnxtask.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -37737,6 +37678,7 @@ 207 | if (.not.rtdb_get(rtdb,'mrcc:icheckpoint',mt_int,1,icheckpoint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling tce_mrcc_sublock.c... tce_mrcc_energy.F:2160:54: 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -37750,10 +37692,18 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling tce_mrcc_mul_2.F... -Compiling tce_mrcc_diis_save.F... -Compiling tce_mrcc_diis_new.F... -Compiling tce_mrcc_create_cas1.F... +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... +Compiling tce_mrcc_jacobi_t2.F... +Compiling tce_mrcc_gacp.F... +Compiling tce_mrcc_daxfile.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -37770,6 +37720,18 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling tce_mrcc_diis_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... +Compiling tce_mrcc_diis_save.F... +Compiling tce_mrcc_diis_new.F... +Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... Making all in ccsd @@ -37779,8 +37741,8 @@ Compiling mr_ccsd_dcl.F... Compiling T2_C2_1.F... Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... Compiling T2_pg_C2.F... +Compiling T2_pg_C2_1.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a mr_ccsd_e.o mr_ccsd_t1.o mr_ccsd_t2.o mr_ccsd_dcl.o T2_C2_1.o T2_C2.o T2_pg_C2_1.o T2_pg_C2.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a @@ -37844,21 +37806,11 @@ Compiling mm_geom.F... Compiling mm_vdw_coords.F... Compiling mm_bq.F... -Compiling mm_neb.F... -Compiling mm_cons.F... mm_bq_data.fh:6:25: 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -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, @@ -37874,19 +37826,16 @@ 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] -mm_neb.F:46:52: +Compiling mm_neb.F... +Compiling mm_cons.F... +mm_cons.F:68:29: - 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) - | 1 + 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) + | 2 ...... - 194 | if(.not.rtdb_get(rtdb,'mm:scnb_adjust',mt_log,1,scnb_adj)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -mm_neb.F:143:72: - - 143 | & call errquit("error getting crdparm "//pname,0 -1) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) + 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_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) @@ -37905,6 +37854,19 @@ 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] +mm_neb.F:46:52: + + 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) + | 1 +...... + 194 | if(.not.rtdb_get(rtdb,'mm:scnb_adjust',mt_log,1,scnb_adj)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +mm_neb.F:143:72: + + 143 | & call errquit("error getting crdparm "//pname,0 -1) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -38130,19 +38092,6 @@ 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... -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -38151,7 +38100,15 @@ 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)). -Compiling dimqm_lclfld.F... +Compiling matvecComplex.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)). qmr_complex.F:215:41: 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) @@ -38160,14 +38117,6 @@ 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)). -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)). matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -38175,14 +38124,6 @@ 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_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 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(*)). matvecComplex.F:63:62: 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -38190,38 +38131,7 @@ 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)). -dimqm_prep.F:238:33: - - 235 | $ mt_int, 1, iexp)) - | 2 -...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -dimqm_prep.F:68:63: - - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: - - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 -...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -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_EqmE.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -38256,24 +38166,53 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling t2.F... +dimqm_prep.F:238:33: + + 235 | $ mt_int, 1, iexp)) + | 2 +...... + 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dimqm_prep.F:68:63: + + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 +...... + 235 | $ mt_int, 1, iexp)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_prep.F:174:52: + + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 +...... + 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling 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... +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... +Compiling dimqm_lclfld.F... Compiling seeded_qmr_real.F... Compiling qmr_seed_real.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 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... -Compiling dim_tabcd.F... -Compiling dim_eval_fnl.F... -Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... -Compiling dim_grid_quadv0b.F... -Compiling dimqm_seeding.F... -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -38330,7 +38269,44 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dimqm_addop_uhf.F... +Compiling dimqm_tidy.F... +dimqm_printAtoms.F:39:59: + + 37 | $ elements)) + | 2 + 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) + 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(*)). +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 qmr_seed_complex.F... +seeded_qmr_real_augment.F:130:62: + + 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) + | 2 +...... + 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +seeded_qmr_real_augment.F:342:49: + + 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) + | 2 +...... + 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling seeded_qmr_complex.F... +Compiling dimqm_broadcast.F... +Compiling dim_fock_xc.F... +Compiling CubicSpline.F... qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) @@ -38355,22 +38331,14 @@ 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_real_augment.F:130:62: - - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 -...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -seeded_qmr_real_augment.F:342:49: +dimqm_lclfld.F:199:21: - 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) - | 2 + 81 | call ga_zero(g_dipel_i) + | 2 ...... - 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)). + 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_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -38394,14 +38362,32 @@ 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)). -dimqm_lclfld.F:199:21: +Compiling dim_getv.F... +Compiling dim_tabcd.F... +Compiling dim_eval_fnl.F... +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... +Compiling dim_grid_quadv0b.F... +Compiling dimqm_seeding.F... +Compiling dimqm_rohf.F... +dimqm_broadcast.F:33:32: - 81 | call ga_zero(g_dipel_i) - | 2 + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 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) + 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 dimqm_util.F... +Compiling dimqm_addop_uhf.F... +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_util.F:73:57: 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -38410,22 +38396,6 @@ 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)). -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_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)). dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -38439,14 +38409,6 @@ 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, @@ -38556,22 +38518,6 @@ 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.)) @@ -38612,14 +38558,37 @@ 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) -gw_analytic_graph.F:141:32: +Compiling gw_donewton.F... +Compiling gw_cdgw.F... +Compiling gw_cdgw_buildin.F... +gw_defaults.F:29:46: - 128 | call ga_brdcst(1038,converged,logs,0) - | 2 + 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. + | 2 ...... - 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + 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_newton.F... +Compiling gw_cdgw_graph.F... +gw_cdgw_newton.F:87:28: + + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 87 | 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_newton.F:173:32: + + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 +...... + 173 | 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)). +Compiling gw_analytic.F... +Compiling gw_analytic_newton.F... +Compiling gw_analytic_graph.F... gw_analytic_newton.F:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -38635,21 +38604,14 @@ 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_cdgw_newton.F:87:28: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 87 | 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_newton.F:173:32: +gw_analytic_graph.F:141:32: - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 + 128 | call ga_brdcst(1038,converged,logs,0) + | 2 ...... - 173 | call ga_brdcst(1038,lvars,2*logs,0) + 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) (LOGICAL(4)/INTEGER(4)). +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) @@ -38675,29 +38637,18 @@ | 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... +Compiling gw_invdiag.F... Compiling gw_analytic_wmn.F... Compiling gw_analytic_sigmac.F... -Compiling gw_analytic_addrpa.F... Compiling gw_analytic_ovscale.F... +Compiling gw_analytic_addrpa.F... Compiling gw_analytic_rpa.F... -Compiling gw_analytic_sigmac_graph.F... Compiling gw_analytic_scalxpy.F... +Compiling gw_analytic_sigmac_graph.F... Compiling gw_minres.F... -Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.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)). +Compiling gw_cdgw_buildrn_graph.F... gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -38726,6 +38677,17 @@ 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_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)). 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 @@ -38765,8 +38727,8 @@ Compiling ylaset.F... Compiling yswap.F... Compiling ygebak.F... -Compiling ygebal.F... Compiling ynrm2.F... +Compiling ygebal.F... Compiling ylacpy.F... Compiling ylascl.F... Compiling ylange.F... @@ -38794,10 +38756,10 @@ Compiling ygetri.F... Compiling ygetrs.F... Compiling ifily.F... -Compiling jscal.F... Compiling jaxpy.F... -Compiling jheev.F... +Compiling jscal.F... Compiling jgemm.F... +Compiling jheev.F... Compiling jcopy.F... Compiling jdotc.F... Compiling ijamax.F... @@ -39307,2021 +39269,7 @@ 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 -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 = ionos6-i386 - program = /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem - date = Mon Feb 2 18:27:58 2026 - - compiled = Mon_Feb_02_17:53:08_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 = 1966075 doubles = 15.0 Mbytes - stack = 1572860 doubles = 12.0 Mbytes - global = 1572864 doubles = 12.0 Mbytes (distinct from heap & stack) - total = 5111799 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 Mon Feb 2 18:27:58 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 Mon Feb 2 18:27:59 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 Mon Feb 2 18:28:00 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 Mon Feb 2 18:28:00 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 Mon Feb 2 18:28:01 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 Mon Feb 2 18:28:01 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 Mon Feb 2 18:28:02 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 Mon Feb 2 18:28:02 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 Mon Feb 2 18:28:02 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 Mon Feb 2 18:28:02 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 Mon Feb 2 18:28:02 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 Mon Feb 2 18:28:04 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 ** - ** ** - ** Mon Feb 2 18:28 ** - ** ** - ************************************************************* - - -== 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 Mon Feb 2 18:28:41 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 Mon Feb 2 18:28:44 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 : 0.23486722899997403 - main loop : 2.5549252419998538 - epilogue : 9.2269292000082714E-002 - total : 2.8820617629999106 - cputime/step: 2.5549252419998537E-002 - - - -Time spent doing total step percent - total time : 0.288212E+01 0.288212E-01 100.0 % - i/o time : 0.171401E-01 0.171401E-03 0.6 % - FFTs : 0.138261E+00 0.138261E-02 4.8 % - dot products : 0.221420E+00 0.221420E-02 7.7 % - geodesic : 0.991113E-02 0.991113E-04 0.3 % - ffm_dgemm : 0.839993E-01 0.839993E-03 2.9 % - fmf_dgemm : 0.188083E-01 0.188083E-03 0.7 % - mmm_dgemm : 0.635107E-03 0.635107E-05 0.0 % - m_diagonalize : 0.422390E-04 0.422390E-06 0.0 % - exchange correlation : 0.381695E+00 0.381695E-02 13.2 % - local pseudopotentials : 0.428696E-01 0.428696E-03 1.5 % - non-local pseudopotentials : 0.698143E+00 0.698143E-02 24.2 % - hartree potentials : 0.222689E-02 0.222689E-04 0.1 % - ion-ion interaction : 0.498953E-01 0.498953E-03 1.7 % - structure factors : 0.218612E+00 0.218612E-02 7.6 % - phase factors : 0.285502E-03 0.285502E-05 0.0 % - masking and packing : 0.786847E-01 0.786847E-03 2.7 % - queue fft : 0.731388E+00 0.731388E-02 25.4 % - queue fft (serial) : 0.543029E+00 0.543029E-02 18.8 % - queue fft (message passing): 0.177194E+00 0.177194E-02 6.1 % - non-local psp FFM : 0.134649E+00 0.134649E-02 4.7 % - non-local psp FMF : 0.618696E-01 0.618696E-03 2.1 % - non-local psp FFM A : 0.313794E-01 0.313794E-03 1.1 % - non-local psp FFM B : 0.902199E-01 0.902199E-03 3.1 % - >>> JOB COMPLETED AT Mon Feb 2 18:28:44 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 Mon Feb 2 18:28:44 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 Mon Feb 2 18:28:44 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 Mon Feb 2 18:28:47 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 : 0.23556135199987693 - main loop : 2.5554276299999401 - epilogue : 0.10480934100019113 - total : 2.8957983230000082 - cputime/step: 2.5554276299999401E-002 - - - -Time spent doing total step percent - total time : 0.289586E+01 0.289586E-01 100.0 % - i/o time : 0.170606E-01 0.170606E-03 0.6 % - FFTs : 0.137687E+00 0.137687E-02 4.8 % - dot products : 0.221567E+00 0.221567E-02 7.7 % - geodesic : 0.991561E-02 0.991561E-04 0.3 % - ffm_dgemm : 0.840146E-01 0.840146E-03 2.9 % - fmf_dgemm : 0.187424E-01 0.187424E-03 0.6 % - mmm_dgemm : 0.613571E-03 0.613571E-05 0.0 % - m_diagonalize : 0.415530E-04 0.415530E-06 0.0 % - exchange correlation : 0.381600E+00 0.381600E-02 13.2 % - local pseudopotentials : 0.426974E-01 0.426974E-03 1.5 % - non-local pseudopotentials : 0.699375E+00 0.699375E-02 24.2 % - hartree potentials : 0.210531E-02 0.210531E-04 0.1 % - ion-ion interaction : 0.501169E-01 0.501169E-03 1.7 % - structure factors : 0.218936E+00 0.218936E-02 7.6 % - phase factors : 0.279038E-03 0.279038E-05 0.0 % - masking and packing : 0.780930E-01 0.780930E-03 2.7 % - queue fft : 0.732135E+00 0.732135E-02 25.3 % - queue fft (serial) : 0.545433E+00 0.545433E-02 18.8 % - queue fft (message passing): 0.175724E+00 0.175724E-02 6.1 % - non-local psp FFM : 0.134537E+00 0.134537E-02 4.6 % - non-local psp FMF : 0.613970E-01 0.613970E-03 2.1 % - non-local psp FFM A : 0.311331E-01 0.311331E-03 1.1 % - non-local psp FFM B : 0.902903E-01 0.902903E-03 3.1 % - >>> JOB COMPLETED AT Mon Feb 2 18:28:47 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 Mon Feb 2 18:28:47 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 Mon Feb 2 18:28:47 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 Mon Feb 2 18:28:50 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 : 0.23621133099982217 - main loop : 2.5555270740001106 - epilogue : 0.11751222299994879 - total : 2.9092506279998815 - cputime/step: 2.5555270740001107E-002 - - - -Time spent doing total step percent - total time : 0.290932E+01 0.290932E-01 100.0 % - i/o time : 0.171303E-01 0.171303E-03 0.6 % - FFTs : 0.138069E+00 0.138069E-02 4.7 % - dot products : 0.221536E+00 0.221536E-02 7.6 % - geodesic : 0.989226E-02 0.989226E-04 0.3 % - ffm_dgemm : 0.839864E-01 0.839864E-03 2.9 % - fmf_dgemm : 0.187554E-01 0.187554E-03 0.6 % - mmm_dgemm : 0.618378E-03 0.618378E-05 0.0 % - m_diagonalize : 0.450380E-04 0.450380E-06 0.0 % - exchange correlation : 0.381712E+00 0.381712E-02 13.1 % - local pseudopotentials : 0.427327E-01 0.427327E-03 1.5 % - non-local pseudopotentials : 0.700432E+00 0.700432E-02 24.1 % - hartree potentials : 0.213683E-02 0.213683E-04 0.1 % - ion-ion interaction : 0.501668E-01 0.501668E-03 1.7 % - structure factors : 0.219071E+00 0.219071E-02 7.5 % - phase factors : 0.282815E-03 0.282815E-05 0.0 % - masking and packing : 0.783184E-01 0.783184E-03 2.7 % - queue fft : 0.730982E+00 0.730982E-02 25.1 % - queue fft (serial) : 0.543173E+00 0.543173E-02 18.7 % - queue fft (message passing): 0.176759E+00 0.176759E-02 6.1 % - non-local psp FFM : 0.134842E+00 0.134842E-02 4.6 % - non-local psp FMF : 0.614416E-01 0.614416E-03 2.1 % - non-local psp FFM A : 0.313605E-01 0.313605E-03 1.1 % - non-local psp FFM B : 0.903455E-01 0.903455E-03 3.1 % - >>> JOB COMPLETED AT Mon Feb 2 18:28:50 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 10909172 1852324 - 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: 51.8s wall: 51.9s +OK Running tests/cosmo_h3co/cosmo_h3co @@ -41332,8 +39280,7 @@ verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK -Failed -make[1]: [debian/rules:147: override_dh_auto_test] Error 1 (ignored) +OK make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' create-stamp debian/debhelper-build-stamp fakeroot debian/rules binary @@ -41373,10 +39320,10 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_md5sums dh_builddeb +dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-7_all.deb'. dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-7_i386.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-deb: building package 'nwchem' in '../nwchem_7.2.3-7_all.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) @@ -41384,12 +39331,14 @@ 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/34002/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/34002/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/71662 and its subdirectories -I: Current time: Mon Feb 2 18:30:13 -12 2026 -I: pbuilder-time-stamp: 1770100213 +I: removing directory /srv/workspace/pbuilder/34002 and its subdirectories +I: Current time: Wed Jan 1 18:58:52 +14 2025 +I: pbuilder-time-stamp: 1735707532