Diff of the two buildlogs: -- --- b1/build.log 2024-11-09 04:42:14.080927229 +0000 +++ b2/build.log 2024-11-09 02:02:39.602001382 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri Nov 8 14:03:05 -12 2024 -I: pbuilder-time-stamp: 1731117785 +I: Current time: Fri Dec 12 21:17:18 +14 2025 +I: pbuilder-time-stamp: 1765523838 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -35,54 +35,86 @@ dpkg-source: info: applying 32bit_overflow_n2_ccsd_2824153.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/31401/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2988/tmp/hooks/D01_modify_environment starting +debug: Running on ionos16-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 Dec 12 07:18 /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/2988/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2988/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='i386' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=11 ' - DISTRIBUTION='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]="32" [3]="1" [4]="release" [5]="i686-pc-linux-gnu") + BASH_VERSION='5.2.32(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=i386 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=21 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=i686 + HOST_ARCH=i386 IFS=' ' - INVOCATION_ID='417ffdd5b1cb497eb81241a86a1f4d9c' - 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='31401' - PS1='# ' - PS2='> ' + INVOCATION_ID=48b83c74cd4441a2958330687414470c + 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=2988 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.04WMJI4z/pbuilderrc_OPNF --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.04WMJI4z/b1 --logfile b1/build.log nwchem_7.2.3-6.dsc' - SUDO_GID='112' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.04WMJI4z/pbuilderrc_BxEj --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.04WMJI4z/b2 --logfile b2/build.log nwchem_7.2.3-6.dsc' + SUDO_GID=112 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos12-i386 6.1.0-26-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.112-1 (2024-09-30) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-26-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.112-1 (2024-09-30) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 4 21:30 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/31401/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 4 2024 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2988/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -259,7 +291,7 @@ Get: 107 http://deb.debian.org/debian unstable/main i386 pkgconf i386 1.8.1-4 [26.2 kB] Get: 108 http://deb.debian.org/debian unstable/main i386 python3.12-dev i386 3.12.7-2 [505 kB] Get: 109 http://deb.debian.org/debian unstable/main i386 python3-dev i386 3.12.6-1 [26.1 kB] -Fetched 69.1 MB in 3s (20.6 MB/s) +Fetched 69.1 MB in 1s (85.3 MB/s) debconf: delaying package configuration, since apt-utils is not installed 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 ... 19956 files and directories currently installed.) @@ -622,8 +654,8 @@ Setting up tzdata (2024b-3) ... Current default time zone: 'Etc/UTC' -Local time is now: Sat Nov 9 02:06:46 UTC 2024. -Universal Time is now: Sat Nov 9 02:06:46 UTC 2024. +Local time is now: Fri Dec 12 07:18:34 UTC 2025. +Universal Time is now: Fri Dec 12 07:18:34 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -738,7 +770,11 @@ fakeroot is already the newest version (1.36-1). 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_7.2.3-6_source.changes +I: user script /srv/workspace/pbuilder/2988/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/2988/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_7.2.3-6_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.3-6 dpkg-buildpackage: info: source distribution unstable @@ -751,7 +787,7 @@ 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 11 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 21 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" @@ -761,31 +797,30 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F +echo 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 "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input >> NWCHEM_CONFIG echo "No extra configuration libraries were added " >> NWCHEM_CONFIG -libfakeroot internal error: payload not recognized! ***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 @@ -795,15 +830,12 @@ rm -f nwchem nwchem_prof nwchem_test core *.o *.a *.trace makefile.bak rm -f *~ \#*\# Making realclean in tools -libfakeroot internal error: payload not recognized! make[3]: warning: -j1 forced in makefile: resetting jobserver mode. Making realclean in include rm -f *.h *.fh rm -f *~ \#*\# Making realclean in basis ( cd /build/reproducible-path/nwchem-7.2.3/src/config; make /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x ; ) -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! gcc -g -o /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x depend.c /bin/rm -f depend.o /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies @@ -833,7 +865,6 @@ /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/libnwcutil.a make clean -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt test.o test hnd_rdfree.o hnd_rdfree if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ] ; then \ echo c_inp.o hnd_rdfree.o inp.o inp_irange.o inp_ilist.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ @@ -858,9 +889,6 @@ /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/libnwcutil.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/libnwcutil.a ] ; then \ echo pstat_init.o pstat_term.o pstat_alloc.o pstat_on.o pstat_off.o pstat_pr_all.o pstat_free.o pstat_pr_han.o pstat_pr_det.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a ; \ @@ -871,7 +899,6 @@ rm -f dependencies Making realclean in rtdb /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! Making realclean in hdbm rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean @@ -902,7 +929,6 @@ fi ; rm -f dependencies Making realclean in task -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/libnwctask.a make clean @@ -916,7 +942,6 @@ rm -f dependencies Making realclean in symmetry /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwcutil.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -962,7 +987,6 @@ fi ; rm -f dependencies Making realclean in peigs -libfakeroot internal error: payload not recognized! (cd ./src/c; make clean) rm -f *.o maxx.f F*.f rm -f *.c.* @@ -980,7 +1004,6 @@ rm -f mxsubs.f rm -f sum.f peigs_dgop.f (cd ./ctof; make clean) -libfakeroot internal error: payload not recognized! rm -f *.o rm -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpeigs.a rm -f peigs_stamp.LINUX include_stamp @@ -1000,7 +1023,6 @@ /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/libbq.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/libbq.a ] ; then \ echo bq_input.o bq_data.o bq_rtdb.o bq_main.o bq_force.o bq_checksum.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libbq.a ; \ @@ -1010,9 +1032,7 @@ fi ; rm -f dependencies Making realclean in cons -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -1304,8 +1324,6 @@ /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/libguess.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/libguess.a ] ; then \ echo orderd.o atcond.o denat.o hamild.o outpud.o teigd.o atomd.o denmad.o jacod.o pdfded.o tracd.o cmergd.o densid.o densid_z.o oeigd.o shalfd.o trafsd.o creded.o square.o tramad.o datoms.o guess_mem.o starcd.o writel.o printbasis.o atscf_ecp.o atscf_atscf.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libguess.a ; \ @@ -1316,7 +1334,6 @@ rm -f dependencies Making realclean in ddscf /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! Making realclean in fast rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libddscf.a make clean @@ -1347,12 +1364,7 @@ fi ; rm -f dependencies Making realclean in gradients -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! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgradients.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -1364,7 +1376,6 @@ fi ; rm -f dependencies Making realclean in moints -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmoints.a make clean @@ -1945,12 +1956,7 @@ fi ; rm -f dependencies Making realclean in stepper -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/libstepper.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -1965,9 +1971,6 @@ /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/libdriver.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/libdriver.a ] ; then \ echo opt_drv.o oniom.o lbfgs.o lbfgs-b.o lbfgs-b_driver.o lbfgs_driver.o lbfgs_utils.o socket_driver.o driver_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdriver.a ; \ @@ -1977,11 +1980,7 @@ fi ; rm -f dependencies Making realclean in optim -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/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! Making realclean in deloc rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/liboptim.a make clean @@ -2088,11 +2087,9 @@ fi ; rm -f dependencies Making realclean in cphf -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/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/libcphf.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/libcphf.a ] ; then \ echo cphf.o cphf_poliz.o cphf_solve.o cphf_solve2.o cphf_solve3.o cphf_solve4.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcphf.a ; \ @@ -2102,13 +2099,9 @@ fi ; rm -f dependencies Making realclean in ccsd -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccsd.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/libccsd.a ] ; then \ echo ccden_driver.o ccden_interm2.o ccden_1pdm.o ccsd_driver.o ccsd_sortmo.o geaxpy.o ccden_2pdma.o ccden_2pdmb.o ccsd_mktau_ga.o ccden_interm4.o aoccsd2.o ccsd_itm.o ccsd_itm_omp.o ccsd_t2pm.o ccsd_pampt2.o ccsd_pampt3.o ccsd_idx1.o ccsd_idx2.o ccsd_idx34.o ccsd_tengy.o ccsd_trpdrv.o ccsd_trpdrv_nb.o ccsd_trpdrv_omp.o ccsd_trpdrv_omp_mixprec.o moints_trp.o ccsd.o ccsd_aux.o ccsd_get_param.o ccsd_iterdrv2.o ccsd_mktask.o ccsd_mkt2.o ccsd_pdiis.o ccsd_trpmo.o ccsd_rdtrpo.o qstat.o cputime.o rddcom.o ccsd_input.o ccsd_graddrv.o ccsd_zvecs.o ccsd_pzamp.o ccsd_zsig1.o ccsd_zsig2.o ccsd_z2pm.o ccsd_tzinta.o ccsd_tzintb.o ccsd_mem.o ccsd_pstat.o convert_single_double.o ccsd_aosig.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccsd.a ; \ @@ -2119,14 +2112,8 @@ rm -f dependencies Making realclean in vib /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/libvib.a make clean -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvib.a ] ; then \ echo vib_bcalc.o vib_bend.o vib_bstr.o vib_cebdab.o vib_chkhess.o vib_clean.o vib_cross.o vib_dsquar.o vib_dtrngl.o vib_eckart.o vib_gtors.o vib_hmass.o vib_libe.o vib_nmass.o vib_prdata.o vib_prntpd.o vib_rdinp.o vib_setup.o vib_tors.o vib_transp.o vib_vib.o vib_wmatrix.o vib_wrtfreq.o vib_zmatin.o vib_intense.o vib_istep.o vib_thermo.o vib_phonon.o vib_zone_input.o vib_input.o vib_callg.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvib.a ; \ @@ -2150,7 +2137,6 @@ rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a make clean -libfakeroot internal error: payload not recognized! Making clean in detci rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libmcscf.a ] ; then \ @@ -2169,12 +2155,8 @@ rm -f dependencies Making realclean in prepar /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/libprepar.a make clean -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libprepar.a ] ; then \ echo prepar.o pre_admin.o pre_align.o pre_ang.o pre_atmscn.o pre_atnam.o pre_atnum.o pre_atom_index.o pre_atrad.o pre_atype.o pre_base.o pre_bnd.o pre_bonds.o pre_boxsiz.o pre_center.o pre_charge.o pre_check.o pre_collaps.o pre_crop.o pre_dih.o pre_dihimp.o pre_dihsel.o pre_dimens.o pre_disres.o pre_dummy.o pre_equiv.o pre_excl.o pre_ffield.o pre_fix.o pre_frgsiz.o pre_frgrd.o pre_gensgm.o pre_his.o pre_hnames.o pre_hybrid.o pre_imp.o pre_input.o pre_links.o pre_master.o pre_merge.o pre_misfit.o pre_mkfrg.o pre_mklist.o pre_mknoe.o pre_mkrst.o pre_mkseq.o pre_mksgm.o pre_mktop.o pre_modify.o pre_multip.o pre_namiup.o pre_natyps.o pre_nonbon.o pre_nucleic.o pre_orient.o pre_params.o pre_parcnv.o pre_paths.o pre_paths2.o pre_pdbseq.o pre_pdbsiz.o pre_protein.o pre_rdgeom.o pre_rdpdb.o pre_rstmod.o pre_rdrst.o pre_rdseq.o pre_rdsgm.o pre_removw.o pre_rename.o pre_repeat.o pre_rot.o pre_rotate.o pre_rstsiz.o pre_rtdbin.o pre_rtdbsq.o pre_select.o pre_seqsiz.o pre_sgmfil.o pre_sgmndx.o pre_sgmnum.o pre_sgmsiz.o pre_short.o pre_slvnum.o pre_slvrd.o pre_slvsiz.o pre_solvat.o pre_task.o pre_term.o pre_third.o pre_toprd.o pre_topsiz.o pre_torang.o pre_transl.o pre_wrtnam.o pre_wrtnoe.o pre_wrtpdb.o pre_wrtpmf.o pre_wrtpov.o pre_wrtrst.o pre_wrtseq.o pre_wrtsgm.o pre_wrttop.o pre_wrtxyz.o pre_impctr.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libprepar.a ; \ @@ -2184,13 +2166,9 @@ fi ; rm -f dependencies Making realclean in esp -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libesp.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/libesp.a ] ; then \ echo esp.o esp_dalloc.o esp_denmat.o esp_elemom.o esp_esp.o esp_fastesp.o esp_getden.o esp_fit.o esp_getg.o esp_getx.o esp_grdcnt.o esp_grid.o esp_input.o esp_malloc.o esp_matinv.o esp_out.o esp_plt.o esp_rms.o esp_rtdbin.o esp_wrtinp.o esp_jacobi.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libesp.a ; \ @@ -2200,8 +2178,6 @@ fi ; rm -f dependencies Making realclean in hessian -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in analytic Making realclean in dft @@ -2261,7 +2237,6 @@ rm -f dependencies Making realclean in selci /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libselci.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt conf htoa @@ -2310,10 +2285,8 @@ rm -f dependencies Making realclean in property /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libproperty.a make clean -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libproperty.a ] ; then \ echo hnd_efgmap.o hnd_efgmap_z4.o hnd_elfmap.o hnd_elpmap.o hnd_eldmap.o hnd_elpiso.o hnd_spind.o hnd_elfcon.o hnd_elfcon_symm.o hnd_mtpcon.o hnd_mtpole.o prop_input.o prop.o prp.o hnd_mulken.o wnbofile.o wefgfile.o whypfile.o wgshiftfile.o wshldfile.o hnd_prp_get_dens.o hnd_prp_vec_read.o hnd_prop_dens_make.o hnd_property.o giaofock.o hnd_giaox.o hnd_hyperfine_zora.o hnd_gshift_zora.o hnd_giaox_zora.o int_giao_1ega.o giao_aotomo.o hnd_diag.o hnd_spinspin.o hnd_sdfc.o hnd_psoten.o hnd_dsoten.o prop_atom.o aoresponse_driver.o aoresponse_driver_new.o int_mpole_1ega.o aoresponse.o aoresponse_beta.o aor_write_roadata.o aoresponse_beta2.o fiao_f1_movecs.o aor_r1_tensor.o aor_r1_tensor_giao.o aor_r1_beta.o aor_r1_beta_anl.o giao_b1_movecs.o fiao_b1_movecs.o get_vecB1.o get_vecF1.o aor_get_fiaoints.o aor_get_giaoints.o aoresponse_giao_rhs.o get_alfaorbeta_reim.o CalcPerturbedTDPmat1.o CalcPerturbedTDPmat1_opt.o localization_driver.o ibo_localization.o pm_localization.o hnd_vec_write.o giao_b1_movecs_tools.o aor_r1_beta_anl_tools.o task_raman.o raman_input.o raman.o waimfile.o hnd_eldmap_grid.o prop_moldenfile.o prop_grid.o prop_polfromsos.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libproperty.a ; \ @@ -2326,7 +2299,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I../nwdft/include -I../ddscf -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libsolvation.a make clean -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libsolvation.a ] ; then \ echo mnsol_mem.o mnsol_interface.o mnsol.o solv_data.o cosmo_smd_output.o cosmo_vem_output.o cosmo_lebedev.o cosmo_fibonacci.o cosmo_input.o cosmo_initialize.o cosmo_tidy.o cosmo_def_radii.o cosmo_charges.o grad_hnd_cos.o hnd_cosmo_lib.o hnd_coschg.o cosmo_thomson.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libsolvation.a ; \ @@ -2341,7 +2313,6 @@ /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies USE_OPENMP undefined USE_OPENMP undefined -libfakeroot internal error: payload not recognized! Making realclean in nwpwlib Making realclean in Parallel rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a @@ -2531,7 +2502,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a make clean Making clean in paw_atom -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ] ; then \ echo paw_atom_driver.o paw_atom.o paw_basis.o paw_scattering.o paw_schrodin.o paw_pauli.o paw_orbitals.o paw_kinetic_energy.o paw_potential.o paw_dirac_exchange.o paw_vosko.o paw_hartree.o paw_core.o paw_comp_charge.o paw_ion.o paw_matrix_elements.o paw_pred_cor.o paw_loggrid.o paw_bisect.o paw_error_function.o paw_get_inverse.o paw_my_constants.o paw_utilities.o paw_output.o paw_sdir.o paw_my_memory.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libnwpwlib.a ; \ @@ -3353,7 +3323,6 @@ Making realclean in cell_optimize rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.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/libpspw.a ] ; then \ echo cell_optimize_input.o cell_optimize.o update_unitcell.o pspw_stress_numerical.o pspw_force_numerical.o force_fd.o stress_fd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libpspw.a ; \ @@ -4366,7 +4335,6 @@ fi ; rm -f dependencies Making realclean in Grsm_list -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 @@ -5902,19 +5870,10 @@ fi ; rm -f dependencies Making realclean in python -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/include/python3.12 -I/usr/include/python3.12 -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -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! make clean -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt -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 \ @@ -5923,7 +5882,6 @@ fi ; rm -f dependencies Making realclean in analyz -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/libanalyze.a make clean @@ -5948,10 +5906,7 @@ fi ; rm -f dependencies Making realclean in cafe -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcafe.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -5966,8 +5921,6 @@ /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/libspace.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/libspace.a ] ; then \ echo sp_init.o sp_main.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libspace.a ; \ @@ -5980,8 +5933,6 @@ /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/libdrdy.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/libdrdy.a ] ; then \ echo atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdrdy.a ; \ @@ -5994,7 +5945,6 @@ /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/libvscf.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/libvscf.a ] ; then \ echo vscf_input.o vscf.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libvscf.a ; \ @@ -6004,12 +5954,9 @@ fi ; rm -f dependencies Making realclean in qmmm -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmmm.a make clean -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/libqmmm.a ] ; then \ echo qmmm.o task_qmmm_gradient.o mm_interface.o qmmm_link.o qmmm_data.o qmmm_lbfgsb.o qmmm_utils.o task_qmmm_energy.o qmmm_main.o qmmm_check_forces.o qmmm_bq.o qmmm_esp.o qmmm_cons.o qmmm_geom.o qmmm_bq_data.o task_qmmm_optimize.o task_qmmm_dynamics.o qmmm_output.o mm_utils.o qmmm_input.o qmmm_pes.o qmmm_property.o task_qmmm_fep.o task_qmmm_abc.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libqmmm.a ; \ @@ -6043,8 +5990,6 @@ fi ; rm -f dependencies Making realclean in tce -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I./include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in include rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ @@ -6587,7 +6532,6 @@ rm -f dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a make clean -libfakeroot internal error: payload not recognized! Making clean in include rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/ ] ; then \ @@ -6637,7 +6581,6 @@ fi ; \ fi ; Making clean in eomccsd -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 eomccsd_x1.o eomccsd_x2.o eomccsd_y1.o eomccsd_y2.o eomccsd_density1.o eomccsd_denominator.o cc2_x1.o cc2_x2.o eomccsd_1prdm.o eomccsd_1prdm_hh.o eomccsd_1prdm_hp.o eomccsd_1prdm_ph.o eomccsd_1prdm_pp.o eomccsd_x1_old.o eomccsd_x2_old.o eomicsd_x1.o eomicsd_x2.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libtce.a ; \ @@ -6971,7 +6914,6 @@ 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! 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 @@ -6984,7 +6926,6 @@ rm -f dependencies Making realclean in cons /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libcons.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -7009,11 +6950,8 @@ rm -f dependencies Making realclean in dntmc /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libdntmc.a make clean -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/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 ; \ @@ -7035,7 +6973,6 @@ fi ; rm -f dependencies Making realclean in ccca -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 rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libccca.a make clean @@ -7051,7 +6988,6 @@ /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 ; \ @@ -7064,8 +7000,6 @@ /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/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 ; \ @@ -7076,7 +7010,6 @@ rm -f dependencies Making realclean in gwmol /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I./ -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX/libgwmol.a make clean rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt @@ -7088,7 +7021,6 @@ fi ; rm -f dependencies Making realclean in 64to32blas -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' @@ -7098,10 +7030,6 @@ GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x -I/usr/lib/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! 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' @@ -7129,8 +7057,6 @@ fi ; rm -f dependencies Making realclean in config -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /bin/rm -f /build/reproducible-path/nwchem-7.2.3/bin/LINUX/depend.x depend.o /bin/rm -f nwchem_config.h NWCHEM_CONFIG rm -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX/*.a /build/reproducible-path/nwchem-7.2.3/bin/LINUX/* @@ -7138,7 +7064,7 @@ rm -f util/util_version.F rm -f mpi_include.txt ga_cppflags.txt ga_ldflags.txt ga_use_scalapack.txt oblas_ompcheck_done.txt make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src' -(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 11 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 21 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' @@ -7208,17 +7134,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 11 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 21 nwchem_config); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 11 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 21 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ - (cd ${NWCHEM_TOP}/src && make -j 11); \ - (cd ${NWCHEM_TOP}/src/util && make -j 11); \ - (cd ${NWCHEM_TOP}/src && make -j 11 link); \ + (cd ${NWCHEM_TOP}/src && make -j 21); \ + (cd ${NWCHEM_TOP}/src/util && make -j 21); \ + (cd ${NWCHEM_TOP}/src && make -j 21 link); \ if [ "x32" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 11 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 21 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX/nwchem ${NWCHEM_TOP}/bin/LINUX/nwchem.${mpi_flavor}; \ done @@ -7235,24 +7161,24 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h -echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F +echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG @@ -7273,10 +7199,10 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG @@ -8265,6 +8191,7 @@ Compiling geom_print_ecce.F... Compiling geom_freeze.F... Compiling geom_fragment.F... +Compiling geom_getsym.F... geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -8289,7 +8216,7 @@ 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... +Compiling geom_hnd.F... geom_input.F:361:57: 249 | if (.not. rtdb_put(rtdb, 'prop:ofinite',mt_log,1,ofinite)) @@ -8306,7 +8233,13 @@ 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_hnd.F:4628:12: + + 4627 | 120 DO 260 NR=1,N2 + | 2 + 4628 | IK=IA(NR+1)+NR + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) geom.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -8315,6 +8248,14 @@ 1106 | $ coords(1,1,geom)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +geom_hnd.F:5062:40: + + 5062 | 20 if (parallel) call ga_brdcst(323, status, + | 1 +...... + 5141 | if (parallel) call ga_brdcst(32, a, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). geom.F:602:11: 357 | if (rtdb_get(rtdb, 'geometry:ngeom', mt_int, 1, ngeom_rtdb)) @@ -8331,21 +8272,6 @@ 3367 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -geom_hnd.F:4628:12: - - 4627 | 120 DO 260 NR=1,N2 - | 2 - 4628 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5062:40: - - 5062 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5141 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). 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 geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o geom_checksum.o geom_print_ecce.o geom_freeze.o geom_fragment.o geom_getsym.o geom_hnd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a @@ -8353,8 +8279,8 @@ Compiling c_inp.c... Compiling hnd_rdfree.F... Compiling inp.F... -Compiling inp_ilist.F... Compiling inp_irange.F... +Compiling inp_ilist.F... inp.F:27:19: 27 | data xback /'\\'/ ! Backslash ... note backslash for cpp @@ -8394,20 +8320,12 @@ Making libraries in input Compiling input_parse.F... Compiling input_mem.F... -Compiling input_set.F... Compiling memory_input.F... +Compiling input_set.F... Compiling input_title.F... Compiling get_inp_file.F... -Compiling speech_input.F... Compiling memory_def.F... -input_mem.F:66:33: - - 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) - | 2 -...... - 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling speech_input.F... input_set.F:173:12: 170 | $ int_mb(i_values)) @@ -8416,6 +8334,14 @@ 173 | $ dbl_mb(i_values)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +input_mem.F:66:33: + + 63 | call brdcst(Msg_HeapMem, heap_size, mitob1, 0) + | 2 +...... + 66 | call brdcst(Msg_StkMem, overify, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a input_parse.o input_mem.o memory_input.o input_set.o input_title.o get_inp_file.o memory_def.o speech_input.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a @@ -8501,33 +8427,19 @@ Compiling task_dynamics.F... Compiling task_thermo.F... Compiling task_et.F... -Compiling task.F... Compiling task_save_state.F... +Compiling task.F... Compiling task_input.F... -task_dynamics.F:94:61: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -task_hessian.F:246:53: - - 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) - | 2 -...... - 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_hessian.F:247:53: - - 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) - | 2 -...... - 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_shell_input.F... +Compiling task_num_grad.F... +Compiling task_vscf.F... +Compiling task_property.F... +Compiling task_dntmc.F... +Compiling task_bsse.F... +Compiling task_jefftce.F... +Compiling task_ncc.F... +Compiling task_rfcf.F... +Compiling task_gwmol.F... task_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8536,6 +8448,14 @@ 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_dynamics.F:94:61: + + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -8544,9 +8464,14 @@ 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling task_shell_input.F... -Compiling task_num_grad.F... -Compiling task_vscf.F... +task_dntmc.F:77:61: + + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_et.F:46:57: 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) @@ -8563,6 +8488,62 @@ 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)). +task_rfcf.F:117:61: + + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_gwmol.F:82:53: + + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_gwmol.F:131:58: + + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_hessian.F:246:53: + + 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) + | 2 +...... + 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +task_hessian.F:247:53: + + 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) + | 2 +...... + 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)). +task_gradient.F:560:50: + + 320 | $ numerical)) numerical = .false. + | 2 +...... + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +task_gradient.F:66:57: + + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -8603,67 +8584,20 @@ 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) -Compiling task_dntmc.F... -Compiling task_property.F... -Compiling task_bsse.F... -Compiling task_jefftce.F... -Compiling task_ncc.F... -task_gradient.F:560:50: - - 320 | $ numerical)) numerical = .false. - | 2 -...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_optimize.F:160:63: - - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_dntmc.F:77:61: - - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling task_rfcf.F... -Compiling task_gwmol.F... -task_rfcf.F:117:61: - - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -task_gwmol.F:82:53: +task_vscf.F:98:52: - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 + 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) + | 2 ...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 + 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_gwmol.F:131:58: +task_vscf.F:156:58: - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_num_grad.F:285:52: @@ -8682,22 +8616,14 @@ 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_vscf.F:98:52: +task_optimize.F:160:63: - 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) - | 2 + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 1 + 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -task_vscf.F:156:58: - - 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -8742,17 +8668,17 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a task_energy.o task_gradient.o task_optimize.o task_freq.o task_hessian.o task_dynamics.o task_thermo.o task_et.o task_save_state.o task.o task_input.o task_shell_input.o task_num_grad.o task_vscf.o task_property.o task_dntmc.o task_bsse.o task_jefftce.o task_ncc.o task_rfcf.o task_gwmol.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwctask.a Making libraries in symmetry -Compiling gensym.f... Compiling dosymops.F... +Compiling gensym.f... Compiling gensym_extra.F... Compiling sym_vec_sym.F... Compiling ludcmp.F... Compiling mprint.f... Compiling opprint.f... Compiling sym_put_geom.F... +Compiling spgen.F... Compiling sym_map.F... Compiling sym_nwc.F... -Compiling spgen.F... Compiling sym_apply_op.F... Compiling sym_get_cart.F... Compiling sym_grp_name.F... @@ -8777,8 +8703,8 @@ Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... Compiling wrcell.F... -Compiling sym_irrepname.F... Compiling dctr.f... +Compiling sym_irrepname.F... Compiling sym_abelian.F... Compiling sym_mol.F... sym_mo_adapt.F:324:30: @@ -8804,46 +8730,42 @@ Compiling util_flush.F... Compiling util_sgroup.F... Compiling util_host.c... -Compiling input_echo.F... Compiling util_date.c... +Compiling input_echo.F... Compiling util_transpose.F... Compiling ga_iter_diag.F... Compiling ga_maxelt.F... Compiling nga_idamax.F... Compiling ga_pcg_min.F... -Compiling line_search.F... Compiling ga_orth_vec.F... +Compiling line_search.F... Compiling ga_ran_fill.F... Compiling ga_mix.F... Compiling ga_list.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 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_it_proj.F... Compiling ga_screen.F... Compiling ga_get_diag.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 fortchar.c... Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... Compiling two_ind_trn.F... Compiling util_pname.F... +ga_ran_fill.F:40:53: + + 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) + | 2 +...... + 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 sread.F... Compiling swrite.F... Compiling banner.f... +Compiling util_print.F... +cp util_v_stub.F util_version.F +Compiling util_module_avail.F... +Compiling util_nwchem_version.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -8852,6 +8774,8 @@ 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_nwchem_paper.F... +Compiling util_ga_version.F... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -8860,52 +8784,32 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_print.F... -cp util_v_stub.F util_version.F -Compiling util_module_avail.F... -Compiling util_nwchem_version.F... -Compiling util_ga_version.F... -Compiling util_nwchem_paper.F... Compiling util_nwchem_srcdir.F... Compiling utilc_nwchem_srcdir.c... +Compiling mk_fit_xf.F... Compiling int_2c_ga.F... Compiling ma_solve.F... Compiling ga_local_mdot.F... -Compiling mk_fit_xf.F... Compiling util_cpusec.F... +Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... -Compiling util_wallsec.F... Compiling ga_trace_dg.F... Compiling lcopy.f... Compiling util_legal.F... -Compiling util_io_unit.F... Compiling util_file_name.F... +Compiling util_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling util_file_unlink.c... Compiling util_system.c... Compiling util_sleep.c... -util_file_copy.c: In function 'util_file_parallel_copy': -util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] - 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~ -util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] - 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; - | ^~~~~~~~ Compiling util_rtdb_state.F... Compiling ecce_print.c... Compiling util_random.F... Compiling util_job.F... +Compiling util_getenv.F... util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); @@ -8913,13 +8817,35 @@ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ -Compiling util_getenv.F... +util_file_copy.c: In function 'util_file_parallel_copy': +util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] + 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; + | ^~~~~~ +util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] + 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; + | ^~~~~~~~ Compiling util_getarg.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_nwchemrc.F... Compiling util_md.F... Compiling util_md_c.c... Compiling util_md_sockets.c... Compiling dgewr.F... +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling atoi.F... Compiling indint.F... Compiling util_wall_remain.c... @@ -8933,6 +8859,7 @@ Compiling util_debug.c... Compiling util_erf.F... Compiling util_cflush.c... +Compiling util_ascii_plot.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -8941,6 +8868,19 @@ 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_length_scale.F... +Compiling ga_it2.F... +Compiling ga_lkain_ext.F... +Compiling ma_print.F... +Compiling freeze_input.F... +Compiling ga_extra.F... +Compiling util_test.F... +Compiling util_ga_test.F... +Compiling util.c... +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 @@ -8949,10 +8889,25 @@ 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_ascii_plot.F... -Compiling util_length_scale.F... -Compiling ga_it2.F... -Compiling ga_lkain_ext.F... +Compiling util_test_eig.F... +freeze_input.F:83:51: + + 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) + | 2 +...... + 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +corr_mk_ref.F:384:14: + + 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 384 | $ NFrzVir) ) Then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling util_dra_test.F... +Compiling util_eaf_test.F... moeig_read.F:69:45: 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -8961,6 +8916,13 @@ 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_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... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -8993,115 +8955,103 @@ 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) -corr_mk_ref.F:384:14: - - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling 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: +Compiling util_dgeev.F... +Compiling util_nwsort.F... +Compiling util_mygabcast.c... +util_dra_test.F:101:38: - 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) - | 2 + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 ...... - 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_patch_test.F... -Compiling util_ndim_test.F... -Compiling util_test_lu.F... -Compiling util_perf_test.F... -Compiling util_test_eig.F... -ga_it2.F:969:55: + 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: - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 ...... - 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:993:51: + 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: - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 ...... - 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:994:32: + 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_getppn.c... +util_eaf_test.F:371:30: - 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) - | 2 + 190 | $ DMAP(iter), + | 2 ...... - 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -ga_it2.F:1022:36: + 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: - 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, - | 2 + 191 | $ buf(1), buf_sz)) + | 2 ...... - 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)). -ga_it2.F:1039:35: + 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: - 923 | call ga_scale(g_delta, mone) - | 2 + 219 | $ DMAP(iter), + | 2 ...... - 1039 | call ga_scale(g_delta, trust/rmax) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -ga_it2.F:124:53: + 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: - 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) - | 1 + 220 | $ buf2(1), buf_sz)) + | 2 ...... - 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:126:53: + 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_units.F... +Compiling util_align.F... +Compiling util_intrsc2008.F... +Compiling util_fadvise.c... +./util_scalapack_info.bash +ga_lkain_2cpl3.F:111:34: - 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) - | 1 + 95 | & converge_precond)) + | 2 ...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1286:55: + 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: - 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol - | 2 + 347 | if (odebug) call ga_print(g_a) + | 2 ...... - 1286 | if (.not.rtdb_get(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)). -ga_it2.F:189:41: + 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: - 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) - | 1 + 347 | if (odebug) call ga_print(g_a) + | 2 ...... - 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ga_it2.F:1324:60: + 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: - 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) - | 2 + 347 | if (odebug) call ga_print(g_a) + | 2 ...... - 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling util_dra_test.F... -Compiling util_eaf_test.F... + 1301 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -9166,32 +9116,114 @@ 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_dra_test.F:101:38: +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... +ga_it2.F:969:55: - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 + 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) + | 2 ...... - 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: + 969 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, za, maxmaxsub) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:993:51: - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 + 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) + | 2 ...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 + 993 | $ call ga_get(g_c, 1, nsub-1, 1, 1, zc, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:994:32: + + 988 | call ga_brdcst(1, c, mdtob_nsub1, 0) + | 2 +...... + 994 | call ga_brdcst(1, zc, 2*mdtob_nsub1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +ga_it2.F:1022:36: + + 1009 | call ga_add_patch( c(isub), g_y, 1, n, isub, isub, + | 2 +...... + 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)). +ga_it2.F:1039:35: + + 923 | call ga_scale(g_delta, mone) + | 2 +...... + 1039 | call ga_scale(g_delta, trust/rmax) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +ga_it2.F:124:53: + + 124 | call ga_get(g_x, i, i, ivec, ivec, x, 1) + | 1 +...... + 987 | $ call ga_get(g_c, 1, nsub-1, 1, 1, c, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ga_it2.F:126:53: + + 126 | call ga_put(g_x, i, i, ivec, ivec, x, 1) + | 1 +...... + 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ga_it2.F:1286:55: + + 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol + | 2 +...... + 1286 | if (.not.rtdb_get(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)). -util_dra_test.F:162:26: +ga_it2.F:189:41: - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 + 189 | call ga_put(g_a, i, i, i, i, 0.5*dble(i), 1) + | 1 ...... - 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) - | 2 + 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ga_it2.F:1324:60: + + 596 | if (.not. rtdb_put(rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) + | 2 +...... + 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... +Compiling util_isnan.c... +Compiling util_mygop.F... +Compiling util_blasthreads.F... +Compiling util_gpu_affinity.F... +Compiling util_scalapack.F... +Compiling util_norm2.F... +ga_extra.F:52:47: + + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 +...... + 52 | call ga_get(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)). +ga_extra.F:54:46: + + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 +...... + 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_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -9264,115 +9296,9 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -Compiling util_io.F... -Compiling util_xyz.F... -Compiling util_ma.F... -ga_extra.F:52:47: - - 44 | call ga_get(g_a, i, i, j, j, number, 1) - | 2 -...... - 52 | call ga_get(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)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 54 | call ga_put(g_a,i, i, j, j, znumber, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_mpinap.c... -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.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 util_nwsort.F... -Compiling util_mygabcast.c... -Compiling util_getppn.c... -Compiling util_units.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_align.F... -Compiling util_intrsc2008.F... -./util_scalapack_info.bash -Compiling util_fadvise.c... -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 linux_cpu.c... Compiling util_dgedi.F... +Compiling linux_cpu.c... Compiling linux_shift.F... Compiling linux_random.c... Compiling erfc.c... @@ -9383,10 +9309,12 @@ Compiling util_scalapack_info.F... Compiling md5wrap.c... Compiling md5.c... -/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ +/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/depend.x -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/include -I/usr/lib/i386-linux-gnu/mpich/include -I/usr/lib/i386-linux-gnu/mpich/include > dependencies +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 ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -9448,14 +9376,6 @@ Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... Compiling ga_orthog.F... -util_pack.F:134:28: - - 77 | call ifill(ndo, 0, unpacked(i1-base), 1) - | 2 -...... - 134 | call ifill(ndo, 0, unpacked(i2-base), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.f... @@ -9464,20 +9384,21 @@ Compiling ga_accback.c... Compiling ga_asymmetr.c... Compiling util_gnxtval.c... +util_pack.F:134:28: + + 77 | call ifill(ndo, 0, unpacked(i1-base), 1) + | 2 +...... + 134 | call ifill(ndo, 0, unpacked(i2-base), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). Compiling nxtask.F... Compiling util_mirror.F... Compiling ga_copy_dz.F... Compiling dgami.f... Compiling util_eri_cholesky.F... Compiling util_test_cholesky.F... -util_mirror.F:24:23: - - 24 | call nga_inquire(g_a, type, ndim, dims) - | 1 -...... - 85 | call nga_inquire(g_a, type, ndim, dims) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a Compiling util_sillysort.F... Compiling util_talker.c... Compiling icopy.f... @@ -9488,9 +9409,14 @@ util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; | ^~~~~~~ -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 -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a +util_mirror.F:24:23: + + 24 | call nga_inquire(g_a, type, ndim, dims) + | 1 +...... + 85 | call nga_inquire(g_a, type, ndim, dims) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a output.o errquit.o ffflush.o print_center.o util_flush.o util_sgroup.o util_host.o util_date.o input_echo.o util_transpose.o ga_iter_diag.o ga_maxelt.o nga_idamax.o ga_pcg_min.o line_search.o ga_orth_vec.o ga_ran_fill.o ga_mix.o ga_list.o ga_it_proj.o ga_screen.o ga_get_diag.o fortchar.o seq_output.o ga_mat2col.o util_ch_brd.o two_ind_trn.o util_pname.o sread.o swrite.o banner.o util_print.o util_module_avail.o util_version.o util_nwchem_version.o util_ga_version.o util_nwchem_paper.o util_nwchem_srcdir.o utilc_nwchem_srcdir.o mk_fit_xf.o int_2c_ga.o ma_solve.o ga_local_mdot.o util_cpusec.o util_wallsec.o gather.o scatter.o ga_trace_dg.o lcopy.o util_legal.o util_file_name.o util_io_unit.o util_speak.o util_rtdb_speak.o util_file_copy.o util_file_unlink.o util_system.o util_sleep.o util_rtdb_state.o ecce_print.o util_random.o util_job.o util_getenv.o util_getarg.o util_nwchemrc.o util_md.o util_md_c.o util_md_sockets.o dgewr.o atoi.o indint.o util_wall_remain.o ga_normf.o corr_mk_ref.o nw_inp_from_file.o bgj.o movecs_ecce.o get_density.o moeig_read.o util_file_copy.o util_debug.o util_erf.o util_cflush.o util_ascii_plot.o util_length_scale.o ga_it2.o ga_lkain_ext.o ma_print.o freeze_input.o ga_extra.o util_test.o util_ga_test.o util.o util_patch_test.o util_ndim_test.o util_perf_test.o util_test_lu.o util_test_eig.o util_dra_test.o util_eaf_test.o util_sf_test.o ga_lkain_2cpl3.o util_io.o util_xyz.o util_ma.o util_mpinap.o ga_lkain_2cpl3_ext.o util_dgeev.o util_nwsort.o util_mygabcast.o util_getppn.o util_units.o util_align.o util_intrsc2008.o util_fadvise.o util_scalapack_info.o ga_conjg.o nwmolden.o ao_1prdm_read.o ao_1prdm_write.o util_strips.o util_poltensor.o util_mygop.o util_isnan.o util_blasthreads.o util_gpu_affinity.o util_scalapack.o util_norm2.o util_dpofa.o util_dgedi.o linux_cpu.o linux_shift.o linux_random.o erfc.o linux_printaff.o linux_setfpucw.o linux_setfpucw.o ga_matpow.o util_pack.o dabssum.o dabsmax.o dfill.o ifill.o mabyte_fill.o zfill.o ga_it_lsolve.o ga_it_orth.o ga_orthog.o idamin.o util_jacobi.o util_rsg.o stpr_sjacobi.o util_memcpy.o ga_accback.o ga_asymmetr.o util_gnxtval.o nxtask.o util_mirror.o ga_copy_dz.o dgami.o util_eri_cholesky.o util_test_cholesky.o util_sillysort.o util_talker.o icopy.o dsum.o dgefa.o zsum.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwcutil.a @@ -9508,10 +9434,102 @@ Compiling b_ortho.c... Compiling chol_bcst.c... Compiling choleski9.c... +Compiling ci_entry.c... +Compiling conjug22.c... +Compiling de_sym.c... +Compiling exit.c... +Compiling exit2.c... +Compiling forLL.c... +Compiling forLU.c... +Compiling gmax.c... +Compiling inverse.c... +Compiling lu_mxm2.c... chol_bcst.c: In function 'chol_pipe_bcast': chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 97 | Integer *junk, k, isize; | ^~~~~ +de_sym.c: In function 'un_load': +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ +ci_entry.c: In function 'fil_mapvec_': +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 +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 ) { + | ^~ +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; + | ^~~~ +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; + | ^~~~~~ 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", @@ -9553,16 +9571,6 @@ | ~~~~~~ | | | Integer {aka int} -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; - | ^~~~~~ pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; @@ -9613,80 +9621,6 @@ | ~~~~~~~ | | | Integer {aka int} -peigs_dlasq1.c: In function 'peigs_dlasq1': -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ -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 -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ -clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~ 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; @@ -9701,26 +9635,17 @@ 127 | Integer jblk, nblk; | ^~~~ clustrfix.c: At top level: +inverse.c: In function 'pipe_bcst_prev_col': +inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 91 | Integer *junk, *ptr, k, isize; + | ^~~~~ clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] 62 | static Integer clustr_check(c1, cn, imin, imax) | ^~~~~~~~~~~~ -Compiling ci_entry.c... -Compiling conjug22.c... -Compiling de_sym.c... -Compiling exit.c... -Compiling exit2.c... -Compiling forLL.c... -ci_entry.c: In function 'fil_mapvec_': -ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((unsigned int)k * 4)' must not be NULL [-Waddress] - 444 | if ( mapvec + k == NULL ) { - | ^~ -Compiling forLU.c... -Compiling gmax.c... -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ -Compiling inverse.c... +inverse.c: In function 'inverseL': +inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 225 | Integer length; + | ^~~~~~ 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; @@ -9728,35 +9653,32 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ -Compiling lu_mxm2.c... +peigs_dlasq1.c: In function 'peigs_dlasq1': +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ Compiling mapdif.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 mapdif1.c... +Compiling matmax.c... +Compiling mdif2b.c... +Compiling mdiff1.c... +Compiling mdiff2.c... +Compiling memreq.c... mapdif.c: In function 'mapdif_': mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; | ^~ -Compiling 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 mdiff2.c... -Compiling memreq.c... Compiling memreq_f.c... -Compiling mgs5.c... -Compiling mxm25.c... -Compiling mxm5x.c... -Compiling mxm88.c... memreq.c: In function 'memreq_': memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; @@ -9788,28 +9710,23 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ +Compiling mgs5.c... +Compiling mxm25.c... +Compiling mxm5x.c... +Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... +Compiling pdspevx.c... +Compiling pdspgv_c.c... +Compiling pdspgvx.c... +Compiling pdsptri.c... pdspev_c.c: In function 'pdspev': pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ -Compiling pdspevx.c... -Compiling pdspgv_c.c... -Compiling pdspgvx.c... Compiling peigs_cmod.f... -Compiling pdsptri.c... -Compiling pipe_fut.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 pmmLSL.c... -Compiling pmmLUL.c... -Compiling pxerbla.c... -Compiling pmmlsl2.c... pdspevx.c: In function 'pdspevx': pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; @@ -9838,21 +9755,29 @@ pdspevx.c:267:14: warning: variable 'nZ2' set but not used [-Wunused-but-set-variable] 267 | isize, nZ2, | ^~~ +pdspgv_c.c: In function 'pdspgv': pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ +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 pipe_fut.c... +Compiling pmmLSL.c... +Compiling pmmLUL.c... +Compiling pmmlsl2.c... pipe_fut.c: In function 'pipe_bcst_fut_col': pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 85 | Integer *junk, *ptr, k, isize; | ^~~~~ +Compiling pxerbla.c... +Compiling qsort.c... +Compiling resid.c... +Compiling residual.c... pmmLSL.c: In function 'pmmLSL': -pmmLUL.c: In function 'pmmLUL': pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ pmmlsl2.c: In function 'pmmlsl2': pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; @@ -9860,9 +9785,10 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -Compiling qsort.c... -Compiling resid.c... -Compiling residual.c... +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ Compiling sfnorm.c... Compiling shellsort.c... Compiling soluf.c... @@ -9870,34 +9796,32 @@ 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... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ -Compiling tred22.c... -Compiling treesort3.c... Compiling tresid.c... +Compiling util.c... +Compiling xerbla.c... sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ -Compiling util.c... -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; | ^~~~ -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 mapchk.c... Compiling pdiff.c... Compiling pgexit.c... +Compiling reducemap.c... +Compiling pstebz10.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++ ) @@ -9905,13 +9829,24 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -Compiling reducemap.c... -Compiling pstebz10.c... Compiling pstebz11.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 inv_it4.c... Compiling inv_it5.c... Compiling inv_it3.c... Compiling peigs_tldlfact.c... +inv_it4.c: In function 'inv_it4': +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ +Compiling clustrf5.c... +Compiling r_ritz.c... pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -9928,6 +9863,11 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ +Compiling gdot.F... +inv_it5.c: In function 'inv_it5': +inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 72 | DoublePrecision xj, sep; + | ^~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -9950,20 +9890,6 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -Compiling clustrf5.c... -inv_it4.c: In function 'inv_it4': -inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 78 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ -Compiling r_ritz.c... -inv_it5.c: In function 'inv_it5': -inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 72 | DoublePrecision xj, sep; - | ^~~ -Compiling gdot.F... r_ritz.c: In function 'r_ritz_': r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; @@ -9971,18 +9897,6 @@ r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~ -pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz11.c:226:6: note: 'nhigh' was declared here - 226 | nhigh, numeig, irem, isize, ival, linfo, - | ^~~~~ -pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -pstebz11.c:227:14: note: 'nlow' was declared here - 227 | iii, m, nlow, me, ncol, k, nn_procs, - | ^~~~ clustrf5.c: In function 'clustrf5_': clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] 188 | DoublePrecision ortol, xj, sepfine; @@ -9999,6 +9913,18 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ +pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 496 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz11.c:226:6: note: 'nhigh' was declared here + 226 | nhigh, numeig, irem, isize, ival, linfo, + | ^~~~~ +pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 496 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz11.c:227:14: note: 'nlow' was declared here + 227 | iii, m, nlow, me, ncol, k, nn_procs, + | ^~~~ clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ @@ -10012,8 +9938,8 @@ Compiling damax.f... Compiling dlaebz2.F... Compiling dstebz3.F... -Compiling neblw2.F... Compiling heapsort.f... +Compiling neblw2.F... Compiling dgetavec.F... Compiling dgetavec2.f... Compiling dgetavec3.f... @@ -10041,8 +9967,8 @@ Compiling pdspgv_f.c... Compiling pdspgvx_f.c... Compiling resid_f.c... -Compiling residual_f.c... Compiling sonenorm_f.c... +Compiling residual_f.c... Compiling tresid_f.c... Compiling choleski_f.c... Compiling inverse_f.c... @@ -10088,19 +10014,11 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libbq.a Making libraries in cons Compiling cons_input.F... -Compiling cons_utils.F... Compiling cons.F... +Compiling cons_utils.F... Compiling cons_springs.F... Compiling cons_rtdb.F... Compiling cons_data.F... -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -10117,6 +10035,14 @@ 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +cons.F:564:20: + + 564 | > mt_int,1,nfa) + | 1 +...... + 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) @@ -10151,110 +10077,71 @@ Compiling int_1cg.F... Compiling int_1e3ov.F... Compiling int_1estv.F... -Compiling int_2e3c.F... Compiling int_2e2c.F... +Compiling int_2e3c.F... Compiling int_acc.F... -Compiling int_chk_init.F... Compiling int_canon.F... -cando_sp.F:294:0: +Compiling int_chk_init.F... +Compiling int_chk_sh.F... +Compiling int_func_c.F... +Compiling int_init.F... +Compiling int_l1e3ov.F... +Compiling int_l1eall.F... +int_2e2c.F:58:0: - 294 | #define USE_TEXAS + 58 | #define USE_TEXAS Warning: "USE_TEXAS" redefined :9:0: note: this is the location of the previous definition -int_2e2c.F:58:0: +Compiling int_l1eh1.F... +Compiling int_l1eke.F... +cando_sp.F:294:0: - 58 | #define USE_TEXAS + 294 | #define USE_TEXAS Warning: "USE_TEXAS" redefined :9:0: note: this is the location of the previous definition -Compiling int_chk_sh.F... -Compiling int_func_c.F... -Compiling int_init.F... -Compiling int_l1e3ov.F... -Compiling int_l1eall.F... -Compiling int_l1eh1.F... -Compiling int_l1eke.F... Compiling int_l1eov.F... Compiling int_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.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_lgen1e.F... Compiling int_mem.F... -Compiling int_mpole.F... Compiling int_mpolel.F... +Compiling int_mpole.F... Compiling int_nint.F... Compiling int_pgen1e.F... Compiling int_projpole.F... -Compiling intd_1eh1.F... Compiling int_term.F... +Compiling intd_1eh1.F... +Compiling intd_1eov.F... Compiling intd_1eke.F... Compiling int_1er.F... -Compiling intd_1eov.F... Compiling intd_2e2c.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 intd_2e3c.F... -Compiling intd_init.F... Compiling intd_2e4c.F... Compiling intd_1e3ov.F... -exact_mem.F:71:54: - - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 -...... - 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling intd_init.F... Compiling intbd_init4c.F... Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... -intd_2e4c.F:258:33: - - 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) - | 1 -...... - 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) -intd_2e4c.F:286:21: - - 286 | call ycopy(3,0.0d00,0,roff,1) - | 1 -...... - 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) -intd_2e4c.F:307:31: - - 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) - | 1 -...... - 565 | call ycopy((nint_x*lda),eri,1,scr,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intd_mpolel.F... Compiling intdd_1eh1.F... Compiling intdd_1eov.F... Compiling intdd_2e2c.F... -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling intdd_2e4c.F... +Compiling intdd_2e3c.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -10271,8 +10158,9 @@ 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 intdd_init.F... +Compiling intp_1eke.F... +Compiling intp_1eov.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -10281,8 +10169,33 @@ 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling intp_1eke.F... -Compiling intp_1eov.F... +Compiling intp_1epe.F... +Compiling intp_2e2c.F... +Compiling intp_2e3c.F... +intd_2e4c.F:258:33: + + 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) + | 1 +...... + 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) +intd_2e4c.F:286:21: + + 286 | call ycopy(3,0.0d00,0,roff,1) + | 1 +...... + 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) +intd_2e4c.F:307:31: + + 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) + | 1 +...... + 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) intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -10291,20 +10204,33 @@ 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_1epe.F... -Compiling intp_2e2c.F... -Compiling intp_2e3c.F... Compiling intp_mpole.F... Compiling intp_1e1cpe.F... +intd_init.F:368:50: + + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling intp_2e3ct.F... Compiling intp_mpolel.F... Compiling intp_txyz.F... -Compiling intp_2e3ct.F... Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... Compiling intpd_1eov.F... Compiling intpd_1epe.F... Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... +exact_mem.F:71:54: + + 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) + | 2 +...... + 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... Compiling intso_1e.F... @@ -10314,8 +10240,8 @@ Compiling int_vstat1e.F... Compiling intdd_1eecp1.F... Compiling int_1eelec.F... -Compiling int_giaoh11.F... Compiling int_giaoh01.F... +Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... Compiling int_giaotv10.F... @@ -10331,9 +10257,9 @@ Compiling int_giaos100.F... Compiling cosmo_screen.F... Compiling int_hf1sp.F... +Compiling int_l2e4c.F... Compiling intb_init4c.F... Compiling intb_2e4c.F... -Compiling int_l2e4c.F... Compiling int_2e4c.F... int_hf1sp.F:597:56: @@ -10349,17 +10275,17 @@ Compiling defNxyz.F... Compiling getNxyz.F... Compiling matchNxyz.F... -Compiling hf1mke3.f... Compiling hf1.F... +Compiling hf1mke3.f... Compiling hf1mkr.f... -Compiling hf2.F... Compiling hf1set3.F... +Compiling hf2.F... Compiling hf2mkr.F... 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... @@ -10521,8 +10447,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a Making all in ints_sp Compiling sp1111.F... -Compiling init70.F... Compiling genr70.F... +Compiling init70.F... Compiling qout70.F... Compiling sinfo.F... Compiling sp0000.F... @@ -10565,10 +10491,479 @@ Compiling amshift.F... Compiling assemblx.F... Compiling spec_block.F... +Compiling cshneg.f... Compiling d_datlog.F... Compiling spec_calcint.F... -Compiling cshneg.f... Compiling spec_destiny.F... +Compiling memoha.F... +Compiling precalc2.F... +Compiling prepint.F... +Compiling lab_reorder.F... +Compiling rt123.F... +Compiling shells.F... +Compiling time.f... +Compiling zeroint.F... +Compiling missing.f... +Compiling texas_stubs.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) +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... +big_service.F:805:72: + + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here +Compiling transfor.F... +spec_block.F:84:72: + + 84 | * bl(nblock1),nbl1,nbl2,nbl4) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(4) +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_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(4) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:485:72: + + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:485:72: + + 485 | * bl(iqorder),ngcont) + | 1 +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:493:72: + + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -10669,16 +11064,36 @@ 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'ijblock' 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) 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) +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) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nkbl' 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) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) @@ -10689,6 +11104,11 @@ 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nije' 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) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) @@ -10699,6 +11119,11 @@ 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nkle' 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) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) @@ -10709,6 +11134,11 @@ 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(4) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:379:72: 379 | * isbl_size,isbl_point) @@ -10719,6 +11149,16 @@ 379 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) +amshift.F:299:72: + + 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: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) spec_calcint.F:386:72: 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) @@ -10919,301 +11359,110 @@ 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: - - 251 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -amshift.F:299:72: - - 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: - - 341 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:436:72: - - 436 | * icspnl,jcspnl,kcspnl,lcspnl) - | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:485:72: - - 485 | * bl(iqorder),ngcont) - | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:493:72: - - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Compiling gencon.f... +Compiling derivat.F... +Compiling convert.f... +uniq_pairs.F:73:72: - 512 | * bl(isbl_split),isplit ) + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(4) +uniq_pairs.F:74:72: - 512 | * bl(isbl_split),isplit ) + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(4) +uniq_pairs.F:40:72: - 512 | * bl(isbl_split),isplit ) + 40 | * bl(ij_uniqe) , nij_uniqe ) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) +uniq_pairs.F:42:72: - 512 | * bl(isbl_split),isplit ) + 42 | * bl(kl_uniqe) , nkl_uniqe ) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:34:72: - 512 | * bl(isbl_split),isplit ) + 34 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:42:72: - 512 | * bl(isbl_split),isplit ) + 42 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:75:72: - 512 | * bl(isbl_split),isplit ) + 75 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:83:72: - 512 | * bl(isbl_split),isplit ) + 83 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:521:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:312:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 312 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:521:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:317:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 317 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:936:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:336:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 336 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:936:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:341:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 341 | * nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:351:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:351:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:357:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:357:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:1346:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 1346 | * nij_uniqe,bl(ij_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:1370:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:1390:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(4) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) +precalc2.F:1390:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(4) +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) +Compiling test_calc2.f... assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -11519,98 +11768,22 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(4) -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_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +gencon.f:352:72: - 1632 | * bl(nklbd),bl(nkled)) + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +gencon.f:366:72: - 1632 | * bl(nklbd),bl(nkled)) + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(4) -spec_block.F:1632:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +gencon.f:370:72: - 1632 | * bl(nklbd),bl(nkled)) + 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(4) -Compiling memoha.F... -Compiling precalc2.F... +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) +Compiling screened_op.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -11649,253 +11822,6 @@ 1917 | common /ctxs_index/ maxsh,ifp,inx(1) | 1 Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (12 vs 760008 bytes) -Compiling prepint.F... -precalc2.F:34:72: - - 34 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:42:72: - - 42 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:75:72: - - 75 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:83:72: - - 83 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:312:72: - - 312 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:317:72: - - 317 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:336:72: - - 336 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:341:72: - - 341 | * nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:351:72: - - 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:351:72: - - 351 | * 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) -precalc2.F:357:72: - - 357 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:357:72: - - 357 | * 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) -precalc2.F:1346:72: - - 1346 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:1370:72: - - 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:1390:72: - - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(4) -precalc2.F:1390:72: - - 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(4) -big_service.F:805:72: - - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: - - 805 | s=zero - | ^ -note: 'zero' was declared here -Compiling lab_reorder.F... -Compiling rt123.F... -Compiling shells.F... -Compiling time.f... -Compiling zeroint.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 missing.f... -Compiling texas_stubs.F... -texas_stubs.F:7:0: - - 7 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined -:9:0: - -note: this is the location of the previous definition -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) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -gencon.f:366:72: - - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -gencon.f:370:72: - - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(4) -Compiling derivat.F... -Compiling convert.f... -Compiling test_calc2.f... -Compiling screened_op.F... Compiling trobsa.F... trobsa.F:292:72: @@ -11938,20 +11864,12 @@ Compiling ecp_angrad.f... Compiling ecp_bess_asy.F... Compiling ecp_bess_pow.f... -Compiling ecp_bessel.f... Compiling ecp_c2slower.f... +Compiling ecp_bessel.f... Compiling ecp_c2snorm.F... Compiling ecp_c2srecur.f... -Compiling ecp_contract.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... Compiling ecp_gaussq.f... @@ -11962,6 +11880,14 @@ Compiling ecp_int2.F... Compiling ecp_integral.F... Compiling ecp_matpi.F... +ecp_cart_xpd.F:117:32: + + 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) + | 2 +...... + 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.F... @@ -12037,15 +11963,14 @@ Compiling hnd_denxyz.F... Compiling hnd_elfder.F... Compiling hnd_giaoh01.F... -Compiling hnd_giaol10.F... Compiling hnd_giaoh11.F... +Compiling hnd_giaol10.F... Compiling hnd_giaos10.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_giaspd.F... Compiling hnd_giagnm.F... hnd_giagnm.F:56:13: @@ -12143,6 +12068,7 @@ 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_giaspd.F... Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... @@ -12163,8 +12089,8 @@ Compiling hnd_veloc.F... Compiling hnd_angmom.F... Compiling hnd_dipxyz.F... -Compiling hnd_giaos100.F... Compiling hnd_init_dip.F... +Compiling hnd_giaos100.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 hnd_vstat.o hnd_whermt.o hnd_rt123.o hnd_root4.o hnd_root5.o hnd_droot.o hnd_1emem.o hnd_init.o hnd_set_acc.o hnd_stvint.o hnd_sxyz.o hnd_txyz.o hnd_initd.o hnd_d1emem.o hnd_stvintd.o hnd_dderij.o hnd_sd_ij.o hnd_tvd_ij.o hnd_ddtxyz.o hnd_hlf_ij.o hnd_dervxyz.o hnd_initdd.o hnd_dd1emem.o hnd_stvintdd.o hnd_hlfd_ij.o hnd_deriaj.o hnd_terminate.o hnd_denxyz.o hnd_elfder.o hnd_giaoh01.o hnd_giaoh11.o hnd_giaol10.o hnd_giaos10.o hnd_giaotv10.o hnd_giaobq10.o hnd_giao_init.o hnd_giao_1emem.o hnd_giao_2emem.o hnd_giagnm.o hnd_giaspd.o hnd_jkbcdf.o hnd_oechrg.o hnd_xyzgia.o hnd_giahnd.o hnd_giaxyz.o hnd_jkwrys.o hnd_spdgia.o hnd_pso.o hnd_ops.o hnd_dso.o hnd_wleg.o hnd_herxyz.o hnd_init_1eelec.o hnd_init_dso.o hnd_init_1emtpl.o hnd_init_pso.o hnd_init_ops.o hnd_veloc.o hnd_angmom.o hnd_dipxyz.o hnd_init_dip.o hnd_giaos100.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a @@ -12190,10 +12116,6 @@ Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... -Compiling rel_SSLL.F... -Compiling rel_SSSS.F... -Compiling rel_init_con.F... -Compiling dmd_input.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -12202,9 +12124,18 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_SSLL.F... +Compiling rel_SSSS.F... +Compiling rel_init_con.F... +Compiling dmd_input.F... Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... +Compiling rel_oneld_cosmo.F... +Compiling rel_2e4cd_sf.F... +Compiling rel_LLSSd.F... +Compiling rel_SSLLd.F... +Compiling rel_SSSSd.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -12213,7 +12144,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_oneld_cosmo.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -12222,10 +12152,6 @@ 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 ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwints.a @@ -12265,25 +12191,17 @@ Compiling atcond.F... Compiling denat.F... Compiling hamild.F... +Compiling teigd.F... Compiling outpud.F... Compiling atomd.F... -Compiling teigd.F... Compiling denmad.F... Compiling jacod.F... Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.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 densid.F... -Compiling densid_z.F... Compiling oeigd.F... +Compiling densid_z.F... Compiling shalfd.F... Compiling trafsd.F... Compiling creded.F... @@ -12294,6 +12212,14 @@ Compiling starcd.F... Compiling writel.F... Compiling printbasis.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 atscf_ecp.F... Compiling atscf_atscf.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libguess.lock @@ -12312,24 +12238,16 @@ Compiling scf_input.F... Compiling schwarz_init.F... Compiling vectors_inp.F... -scf_input.F:52:60: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -scf_input.F:79:64: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling 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)) @@ -12346,6 +12264,23 @@ 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 scf_pstat.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -12354,14 +12289,9 @@ 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ga_orth_mos.F... -Compiling schwarz_tidy.F... -Compiling int2e_balance.F... -Compiling vectors.F... -Compiling scf_sym_scr.F... -Compiling ga_cont_blk.F... -Compiling mull_pop.F... -Compiling matrix_exp.F... +Compiling schwarz_max.F... +Compiling movecs_proj.F... +Compiling movecs_rotate.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -12378,16 +12308,26 @@ 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 scf_pstat.F... -Compiling schwarz_max.F... -Compiling movecs_proj.F... -Compiling movecs_rotate.F... -Compiling ao_fock_2e.F... Compiling movecs_molden.F... +Compiling ao_fock_2e.F... 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... +Compiling fock_get_blk.F... +movecs_lock.F:77:26: + + 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) + | 2 +...... + 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 scf_vec_guess.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -12396,6 +12336,7 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rohf.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -12404,22 +12345,6 @@ 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -mull_pop.F:177:40: - - 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) - | 2 - 176 | do i = 1,nbf_at - 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 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) fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -12428,6 +12353,14 @@ 111 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +mull_pop.F:177:40: + + 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) + | 2 + 176 | do i = 1,nbf_at + 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). fock_2e.F:111:55: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -12468,16 +12401,17 @@ 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 print_aoints.F... -Compiling fock_2e_b.F... -Compiling fock_upd_blk.F... -Compiling fock_2e_cdf.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... +Compiling rohf_rotate.F... +Compiling rohf_hscale.F... +Compiling scf_get_info.F... +Compiling fock_2e_file.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -12574,11 +12508,12 @@ 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_k2cf.F... -Compiling rohf_precon.F... -Compiling rohf_shift.F... -Compiling rohf_step.F... -Compiling rohf_rotate.F... +Compiling rohf_hxx.F... +Compiling rohf_fock.F... +Compiling rohf_fock2g.F... +Compiling scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -12587,7 +12522,10 @@ 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 scf_get_info.F... +Compiling rohf_hessv2.F... +Compiling rohf_dens.F... +Compiling movecs_phase.F... +Compiling riscf_fock.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -12636,9 +12574,7 @@ 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_hscale.F... -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... +Compiling riscf_init.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -12647,24 +12583,7 @@ 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling rohf_fock.F... -Compiling rohf_fock2g.F... -Compiling scf_movecs.F... -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... -Compiling movecs_phase.F... -Compiling riscf_fock.F... -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 riscf_init.F... +Compiling riscf_list.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -12697,19 +12616,38 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling riscf_list.F... Compiling riscf_tidy.F... Compiling riscf_trans.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 do_riscf.F... Compiling riscf_dovecs.F... +Compiling rohf_scat.F... +Compiling uhf.F... +Compiling uhf_hessv.F... +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 fock_2e_rep.F... +Compiling uhf_hessv2.F... +Compiling print_integ_list.F... +Compiling print_1eints.F... +Compiling riscf_square.F... +Compiling riscf_io.F... +Compiling movecs_pr_anal.F... +riscf_trans.F:96:61: + + 64 | call ga_get (g_indx, i, i, j, j, indx, 1) + | 2 +...... + 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling rohf_lagr.F... +Compiling rohf_diis.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -12758,6 +12696,7 @@ 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 rhf_fock.F... rohf_hessv2.F:487:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -12822,80 +12761,28 @@ 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) -vectors.F:1308:40: - - 1302 | ierr = eaf_read(unitno, offset, len1,lgth) - | 2 -...... - 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). -vectors.F:1162:41: - - 1156 | ierr = eaf_write(unitno, offset, len1,lgth) - | 2 -...... - 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). -vectors.F:195:43: +Compiling multipole.F... +riscf_square.F:75:57: - 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) - | 1 + 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) + | 2 ...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 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)). -vectors.F:77:41: - - 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:851:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 851 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:868:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:952:50: - - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 -...... - 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling rohf_scat.F... -Compiling uhf.F... -riscf_trans.F:96:61: +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +scf_get_info.F:363:58: - 64 | call ga_get (g_indx, i, i, j, j, indx, 1) - | 2 + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 ...... - 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... -Compiling print_integ_list.F... -Compiling print_1eints.F... -Compiling riscf_square.F... -Compiling riscf_io.F... -Compiling movecs_pr_anal.F... + 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 localize.F... +Compiling int_dip_ga.F... +Compiling fock_xc.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -12936,24 +12823,6 @@ 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 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... -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, @@ -12962,6 +12831,60 @@ 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.F... +Compiling scf_frozemb.F... +fock_j_fit.F:17:45: + + 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) + | 1 +Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... +vectors.F:1308:40: + + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 +...... + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). +vectors.F:1162:41: + + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 +...... + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(4)). +vectors.F:195:43: + + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 +...... + 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)). +vectors.F:77:41: + + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors.F:851:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -12983,16 +12906,24 @@ 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_jkfac.F... -Compiling uhf_jkfac.F... -fock_j_fit.F:17:45: +vectors.F:868:22: - 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) - | 1 -Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling rohf_hessv3.F... -Compiling ga_get2eri.F... -Compiling fock_2e_cam.F... + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling rohf_hessv3_ext.F... +Compiling uhf_hessv2_ext.F... fock_xc.F:117:54: 103 | & calc_type)) then @@ -13043,9 +12974,9 @@ 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling scf_frozemb.F... -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... +Compiling uhf_precond_ext.F... +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -13094,6 +13025,60 @@ 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) +Making all in fast +rohf_hessv3.F:862:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:863:54: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:882:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 882 | & g_tmp2,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:883:56: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:888:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 888 | & g_tmp3,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:890:15: + + 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) + | 2 +...... + 890 | & g_dpv,blo,bhi) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rohf_hessv3.F:69:17: + + 69 | $ pflg, g_movecs, oskel, noskew, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -13172,65 +13157,16 @@ 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_hessv3_ext.F... -Compiling uhf_hessv2_ext.F... -rohf_hessv3.F:862:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 862 | call nga_copy_patch('N',g_fock(ipm),alo,ahi,g_tmp1,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:863:54: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 863 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:882:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 882 | & g_tmp2,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:883:56: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 883 | call nga_copy_patch('N',g_dens(ipm),alo,ahi,g_dcp,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:888:15: - - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 888 | & g_tmp3,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:890:15: +rohf_hessv3_ext.F:88:11: - 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) - | 2 -...... - 890 | & g_dpv,blo,bhi) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:69:17: + 88 | & g_movecs, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:429:11: - 69 | $ pflg, g_movecs, oskel, noskew, - | 1 + 429 | & g_movecs, ! in : MO coefficients + | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... -Making all in fast uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -13319,16 +13255,6 @@ 1591 | if (odebug) call ga_print(g_grad) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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) @@ -13344,9 +13270,9 @@ Compiling fock_2e_lab.F... Compiling fock_labscal.F... Compiling fock_scale.F... +Compiling fock_2e_c.F... Compiling fock_densc.F... Compiling schwarz_atom.F... -Compiling fock_2e_c.F... Compiling comp4_ext.F... Compiling schwarz_sh.F... Compiling int2e_file.F... @@ -13371,14 +13297,30 @@ 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 cheby.F... Compiling xlm_poles.F... +Compiling cheby.F... Compiling fastj.F... Compiling anlfit.F... Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... +Compiling pot_shell.F... +Compiling fastj_direct.F... +Compiling fastj_range.f... +Compiling newfmm.F... +Compiling potential.F... +Compiling sint.F... +sint.F:146:72: + + 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4) +sint.F:25:72: + + 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4) solver.F:1030:15: 1029 | do j = 0,lmax @@ -13409,7 +13351,6 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -Compiling pot_shell.F... vsint.F:999:72: 999 | n4=n5 @@ -13420,27 +13361,6 @@ 999 | n4=n5 | ^ note: 'n5' was declared here -fastj.F:170:11: - - 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) - | 2 -...... - 170 | $ oversample)) oversample = 1.8d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -fastj.F:1994:36: - - 650 | $ radial*double_factorial(n+l+1)/ - | 2 -...... - 1994 | $ 2d0*log(double_factorial(n))+ - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling fastj_direct.F... -Compiling fastj_range.f... -Compiling newfmm.F... -Compiling potential.F... -Compiling sint.F... newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -13457,16 +13377,22 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -sint.F:146:72: +fastj.F:170:11: - 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4) -sint.F:25:72: + 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) + | 2 +...... + 170 | $ oversample)) oversample = 1.8d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +fastj.F:1994:36: - 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(4) + 650 | $ radial*double_factorial(n+l+1)/ + | 2 +...... + 1994 | $ 2d0*log(double_factorial(n))+ + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -13536,6 +13462,7 @@ Compiling moints_stats.F... Compiling moints_full.F... Compiling sifs0.F... +Compiling sifs1.F... moints_mp2.F:167:54: 163 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) @@ -13576,6 +13503,14 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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) mointdriver.F:96:28: 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) @@ -13584,7 +13519,6 @@ 96 | $ 1, odisk)) odisk = .false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling sifs1.F... direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -13622,14 +13556,6 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(4) -sifs1.F:1371:13: - - 911 | & fcore, ibitv, ierr ) - | 2 -...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling moints_cutil.c... Compiling moints_aodisk.F... Compiling moints_2x.F... @@ -13776,9 +13702,9 @@ Compiling tol_inp.F... Compiling grid_inp.F... Compiling xc_inp.F... +Compiling conv_inp.F... Compiling cdft_inp.F... Compiling occup_input.F... -Compiling conv_inp.F... tol_inp.F:70:57: 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) @@ -13787,14 +13713,22 @@ 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)). -grid_inp.F:144:60: +cdft_inp.F:71:54: - 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) - | 2 + 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) + | 2 ...... - 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) - | 1 + 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)) @@ -13819,38 +13753,14 @@ 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cdft_inp.F:71:54: +grid_inp.F:144:60: - 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) - | 2 + 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) + | 2 ...... - 71 | if (.not. rtdb_get(rtdb,'dft:ipop', mt_int, 1, ipop)) - | 1 + 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: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)). -occup_input.F:196:52: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 - 195 | & call errquit(pname//'rtdb_put failed', 1201, RTDB_ERR) - 196 | if (.not. rtdb_put(rtdb,'focc:occup',mt_int,2,nfocc_in)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -occup_input.F:199:23: - - 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) - | 2 -...... - 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -13907,6 +13817,22 @@ 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: + + 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) + | 2 +...... + 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). dft_rdinput.F:99:52: 73 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -13961,9 +13887,16 @@ Compiling dft_symbr.F... Compiling dft_pstat.F... Compiling fukui.F... -Compiling dft_canorg.F... Compiling dft_diagn.F... +Compiling dft_canorg.F... Compiling dft_dump_info.F... +Compiling dft_fant.F... +Compiling dft_printinfo.F... +Compiling dft_fock_efield.F... +Compiling dft_frac_mo.F... +Compiling dft_nwmolden.F... +Compiling dft_spinflip.F... +Compiling dft_quickguess.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -14012,12 +13945,43 @@ 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_fant.F... -Compiling dft_printinfo.F... -Compiling dft_fock_efield.F... -Compiling dft_frac_mo.F... -Compiling dft_nwmolden.F... -Compiling dft_spinflip.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: + + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 2 +...... + 98 | call ga_brdcst(1984, eval, ispin, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +dft_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)) @@ -14122,22 +14086,6 @@ 2446 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_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_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. @@ -14146,7 +14094,6 @@ 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling dft_quickguess.F... dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -14160,27 +14107,6 @@ 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_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: - - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 -...... - 98 | call ga_brdcst(1984, eval, ispin, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Compiling dft_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... @@ -14190,8 +14116,8 @@ Compiling dft_scfcvg.F... Compiling diis_bld12.F... Compiling diis_bsolve.F... -Compiling diis_core.F... Compiling diis_driver.F... +Compiling diis_core.F... Compiling diis_hamwgt.F... Compiling dft_fdist_init.F... Compiling cdft_util.F... @@ -14234,6 +14160,15 @@ 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... +Compiling dft_uks_nr_solve.F... +Compiling dft_uks_search_precond.F... +Compiling dft_uks_step_energy.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -14242,7 +14177,14 @@ 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_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)). dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -14251,17 +14193,14 @@ 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -dft_roks_energy.F:108:45: +dft_uks_energy.F:331:49: - 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 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... -Compiling dft_roks_step_energy.F... -Compiling dft_uks_energy.F... + 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_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -14302,7 +14241,6 @@ 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)). -Compiling dft_uks_hessv_2e.F... dft_cg_solve.F:120:11: 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. @@ -14311,8 +14249,6 @@ 120 | & ssmear))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling dft_uks_hessv.F... -Compiling dft_uks_nr_solve.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -14337,16 +14273,6 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_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)). 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_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -14365,32 +14291,13 @@ Compiling diis_core_so.F... Compiling diis_hamwgt_so.F... Compiling diis_refvec_so.F... -dft_gradients_so.F:486:34: - - 484 | call intdd_init(rtdb,2,nmo) - | 2 - 485 | else - 486 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:526:33: - - 524 | call intd_init(rtdb,2,nmo) - | 2 - 525 | else - 526 | call intd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling movecs_anal_so.F... -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling getv_coul.F... +Compiling getv_exch0.F... +Compiling getv_exchX.F... +Compiling getv_exchY.F... +Compiling getv_exchZ.F... +Compiling getv_dftxc.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -14455,7 +14362,74 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exch0.F... +Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... +Compiling scf_sym_adap_so.F... +Compiling sym_mo_ap_op_so.F... +Compiling 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 dft_frac_mo_so.F... +Compiling xc_exso.F... +Compiling getv_coul_cd.F... +dft_gradients_so.F:486:34: + + 484 | call intdd_init(rtdb,2,nmo) + | 2 + 485 | else + 486 | call intdd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients_so.F:526:33: + + 524 | call intd_init(rtdb,2,nmo) + | 2 + 525 | else + 526 | call intd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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)). +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) +movecs_anal_so.F:464:49: + + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 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) (scalar and rank-1) +movecs_anal_so.F:464:56: + + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 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) dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -14504,54 +14478,6 @@ 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_exchX.F... -Compiling getv_exchY.F... -Compiling getv_exchZ.F... -Compiling getv_dftxc.F... -Compiling sym_mo_adapt_so.F... -movecs_anal_so.F:464:49: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 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) (scalar and rank-1) -movecs_anal_so.F:464:56: - - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 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 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... -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)). vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -14643,20 +14569,12 @@ Compiling xc_dirac.F... Compiling xc_bnl.F... Compiling xc_dirac_screened.F... -Compiling xc_fitv.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_lebedev.F... Compiling xc_hfexch.F... +Compiling xc_lebedev.F... Compiling xc_lyp88.F... Compiling xc_perdew86.F... Compiling xc_perdew91.F... +Compiling xc_fitv.F... Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... Compiling xc_rhogen.F... @@ -14666,8 +14584,18 @@ 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... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -14678,8 +14606,6 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling xc_fd.F... -Compiling xc_pbe96.F... Compiling xc_hcth.F... Compiling xc_xpbe96.F... Compiling xc_xpw91.F... @@ -14701,8 +14627,8 @@ Compiling localize_sic.F... Compiling xc_optx.F... Compiling xc_optc.F... -Compiling xc_replicated.F... Compiling xc_atomblock.F... +Compiling xc_replicated.F... Compiling xc_ft97.F... Compiling xc_lb94.F... Compiling xc_cs00.F... @@ -14733,14 +14659,19 @@ Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... -Compiling steric_energy.F... Compiling xc_cm11.F... +Compiling steric_energy.F... Compiling xc_3rd_deriv.F... Compiling xc_xpw86.F... Compiling xc_xb86b.F... Compiling xc_xdm.F... Compiling ts_eval_fnl.F... Compiling ts_tf.F... +Compiling ts_vw.F... +Compiling xc_xn12.F... +Compiling xc_xscan.F... +Compiling xc_cscan.F... +Compiling xc_xscanl.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -14749,11 +14680,6 @@ 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling ts_vw.F... -Compiling xc_xn12.F... -Compiling xc_xscan.F... -Compiling xc_cscan.F... -Compiling xc_xscanl.F... Compiling xc_cscanl.F... Compiling ts_pc.F... Compiling xc_xncap.F... @@ -14871,6 +14797,36 @@ 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... +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) +Compiling grid_init.F... +Compiling grid_loop.F... +Compiling grid_xcfit.F... +Compiling dftg_loop.F... grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -14879,9 +14835,22 @@ 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_acc_def.F... -Compiling grid_memory.F... -Compiling grid_update_rtdb.F... +grid_acc_def.F:336:57: + + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 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)). grid_invariant.F:235:19: 151 | call ycopy(9,0d0,0,qrot, 1) @@ -14898,27 +14867,6 @@ 151 | call ycopy(9,0d0,0,qrot, 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling grid_tasks.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) -Compiling grid_gen_pts.F... -Compiling grid_setspac.F... -Compiling grid_cleanup.F... -Compiling grid_neighb.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -14943,28 +14891,6 @@ 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_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_gaussq.F... -Compiling grid_finpts.F... -Compiling grid_init.F... -Compiling grid_loop.F... -Compiling grid_xcfit.F... -Compiling dftg_loop.F... grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -14984,6 +14910,13 @@ 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) @@ -14992,13 +14925,6 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -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_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -15015,14 +14941,6 @@ 302 | & bas_cent_info_fde, bas_cset_info_fde) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:745:28: 720 | & kslap,dbl_MB(iGmat),Lmat,0d0) @@ -15100,6 +15018,14 @@ 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 + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) 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 @@ -15115,6 +15041,19 @@ 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, @@ -15131,19 +15070,6 @@ 574 | & curatoms, ncuratoms, 1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -dftg_gridv0a.F:147:56: - - 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) - | 2 -...... - 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -dftg_gridv0a.F:162:72: - - 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -15215,16 +15141,6 @@ 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) -j_nucder_gen.F:21:55: - - 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) -j_nucder_gen.F:38:49: - - 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) dftg_cdfit.F:31:43: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -15240,6 +15156,16 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) +j_nucder_gen.F:21:55: + + 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) +j_nucder_gen.F:38:49: + + 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a dft_grad_top.o dftg_getxc.o dft_gradients.o grad_dft.o dftg_getcden.o dftg_getxden.o dftg_gridpart.o dftg_gridv0a.o dftg_gridv0.o dftg_gridv0b.o dftg_griddo.o dftg_cdfit.o dftg_quadv0b.o dftg_grad2.o dint_block_j.o j_nucder_gen.o dftg_beckew.o dftg_wderiv.o dftg_gridssw.o dftg_gridsswold.o dftg_signf.o dftg_quadv0b_adft.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -15255,6 +15181,16 @@ Compiling tddft_contract.F... Compiling tddft_epsilon.F... Compiling tddft_subspace.F... +Compiling tddft_diagon.F... +Compiling tddft_residual.F... +Compiling tddft_analysis.F... +Compiling tddft_dftinit.F... +Compiling tddft_finalize.F... +Compiling tddft_schmidt.F... +Compiling tddft_fold.F... +Compiling tddft_bdtensor.F... +Compiling tddft_patch.F... +Compiling tddft_civecs_phase.F... tddft_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -15271,6 +15207,46 @@ 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_oscstr.F... +Compiling tddft_checkpoint.F... +tddft_energy.F:163:54: + + 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +tddft_energy.F:308:56: + + 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) + | 2 +...... + 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +tddft_davidson.F:262:51: + + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 2 +...... + 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling tddft_restart.F... +Compiling tddft_s2.F... +Compiling tddft_simpleso.F... +Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... +Compiling tddft_dipole.F... tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -15303,6 +15279,7 @@ 204 | if (.not.rtdb_get(rtdb,'dft:lcfac',mt_log,numfunc,lcfac)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_prod_v.F... tddft_init.F:206:57: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -15343,51 +15320,39 @@ 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_diagon.F... -Compiling tddft_residual.F... -Compiling tddft_analysis.F... -tddft_iguess.F:172:64: +Compiling tddft_basis.F... +tddft_restart.F:94:42: - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 + 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) + | 2 ...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling tddft_dftinit.F... -Compiling tddft_finalize.F... -tddft_davidson.F:262:51: + 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_basis.F:105:29: - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 ...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling tddft_schmidt.F... -tddft_energy.F:163:54: + 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_lanczos_tda.F:144:10: - 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) - | 1 + 142 | 1 xc_active_save)) xc_active_save=.false. + | 2 + 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, + 144 | 1 calc_type_save)) calc_type_save=0 + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -tddft_energy.F:308:56: +tddft_lanczos_tda.F:148:60: - 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 2 + 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 2 ...... - 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling tddft_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... + 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_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -15420,21 +15385,6 @@ 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_s2.F... -Compiling tddft_simpleso.F... -Compiling tddft_lanczos.F... -Compiling tddft_lanczos_tda.F... -tddft_restart.F:94:42: - - 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) - | 2 -...... - 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_dipole.F... -Compiling tddft_prod_v.F... -Compiling tddft_basis.F... tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -15459,30 +15409,6 @@ 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -tddft_lanczos_tda.F:144:10: - - 142 | 1 xc_active_save)) xc_active_save=.false. - | 2 - 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, - 144 | 1 calc_type_save)) calc_type_save=0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -tddft_lanczos_tda.F:148:60: - - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 2 -...... - 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_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) 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 @@ -15499,6 +15425,42 @@ Compiling tddft_grad_root_e.F... Compiling tddft_grad_mo.F... Compiling tddft_grad_xy.F... +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_solve.F... +Compiling tddft_grad_mat_to_vec.F... +Compiling tddft_grad_epsilon.F... +tddft_gradient.F:154:55: + + 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 2 +...... + 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +tddft_gradient.F:475:61: + + 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) + | 2 +...... + 475 | if (.not. rtdb_put(rtdb,'dft:converged', mt_log, 1, .false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +tddft_gradient.F:486:49: + + 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 2 +...... + 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_grad_solve_product.F... tddft_grad_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -15507,7 +15469,11 @@ 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_load_mo.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_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -15532,42 +15498,6 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_tp.F... -Compiling tddft_grad_load_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)). -tddft_gradient.F:475:61: - - 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 2 -...... - 475 | if (.not. rtdb_put(rtdb,'dft:converged', mt_log, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -tddft_gradient.F:486:49: - - 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 2 -...... - 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_compute_t.F... -Compiling tddft_grad_r.F... -Compiling tddft_grad_trans_mo2ao.F... -Compiling tddft_grad_compute_r.F... -Compiling tddft_grad_trans_ao2mo.F... -Compiling tddft_grad_mat_to_vec.F... -Compiling tddft_grad_solve.F... -Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... -Compiling tddft_grad_solve_precond.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -15576,7 +15506,8 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling tddft_grad_compute_p.F... +Compiling tddft_grad_get_dens.F... +Compiling tddft_grad_compute_g.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -15585,11 +15516,6 @@ 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_compute_w.F... -Compiling tddft_grad_g.F... -Compiling tddft_grad_compute_dao.F... -Compiling tddft_grad_get_dens.F... -Compiling tddft_grad_compute_g.F... Compiling tddft_grad_grad_1e.F... Compiling tddft_grad_grad_2e.F... Compiling tddft_grad_make_2pdm.F... @@ -15597,6 +15523,18 @@ Compiling tddft_grad_print_array.F... Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... +Compiling tddft_grad_fxc_l.F... +Compiling tddft_grad_fix_exc.F... +Compiling tddft_grad_store_gradient.F... +Compiling tddft_grad_util_print.F... +Compiling tddft_grad_solve_load_x.F... +Compiling tddft_grad_solve_save_x.F... +Compiling tddft_grad_dxcdmat.F... +Compiling tddft_grad_dfxc.F... +Compiling tddft_grad_dvxc.F... +Compiling tddft_grad_quadv0b.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -15605,8 +15543,15 @@ 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_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)) @@ -15631,25 +15576,6 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_fxc_l.F... -Compiling tddft_grad_store_gradient.F... -Compiling tddft_grad_util_print.F... -Compiling tddft_grad_fix_exc.F... -Compiling tddft_grad_solve_load_x.F... -Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_quadv0b.F... -Compiling tddft_grad_dvxc.F... -Compiling tddft_grad_mpole.F... -Compiling tddft_grad_dfxc.F... -Compiling tddft_grad_solve_save_x.F... -tddft_grad_solve_load_x.F:121:28: - - 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) - | 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 @@ -15665,24 +15591,18 @@ Compiling zora_getv_EFGZ4_SR.F... Compiling calc_zora_EFGZ4_SR.F... Compiling zora_getv_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)). -dft_zora_utils_so.F:284:29: - - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 284 | call ga_dgop(20166103, ener_scal, 1, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling calc_zora_EFGZ4_SO.F... 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... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -15699,23 +15619,81 @@ 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_zora_NMRCS_SR.F... -Compiling dft_zora_EPR.F... -Compiling dft_zora_EPR-NMR_tools.F... -Compiling zora_getv_EPR.F... -dft_zora_rhos.F:560:41: +Compiling zora_getv_so.F... +Compiling calc_EFG.F... +Compiling calc_zora_sf.F... +Compiling calc_zora_so.F... +dft_zora_utils_so.F:284:29: - 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) - | 1 -...... - 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS - | 2 + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_zora_rhos.F:564:38: +dft_zora_utils.F:281:32: - 553 | $ 1,efgz4atoms)) - | 2 -...... + 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_facs.F... +dft_zora_EPR.F:47:32: + + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +Compiling 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)). +dft_zora_Hyperfine.F:1515:38: + + 1504 | $ 1,hfineatoms)) + | 2 +...... + 1515 | $ hfineatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_Hyperfine.F:48:32: + + 48 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 1504 | $ 1,hfineatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +dft_zora_rhos.F:560:41: + + 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) + | 1 +...... + 618 | call ga_put(g_munu_rhoS,1,1,jlo,jhi,v,1) ! v --> g_munu_rhoS + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_zora_rhos.F:564:38: + + 553 | $ 1,efgz4atoms)) + | 2 +...... 564 | $ efgz4atoms,atomnr)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) @@ -15759,51 +15737,6 @@ 514 | if (.not. ga_destroy(g_dens_sf)) call errquit( | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(4)). -Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... -dft_zora_EPR.F:47:32: - - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling zora_getv_HFine.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 calc_zora_HFine.F... -Compiling zora_getv_sf.F... -dft_zora_Hyperfine.F:1515:38: - - 1504 | $ 1,hfineatoms)) - | 2 -...... - 1515 | $ hfineatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_Hyperfine.F:48:32: - - 48 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 1504 | $ 1,hfineatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -15820,13 +15753,6 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -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 @@ -15868,21 +15794,22 @@ 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_max_abs_elem.F:47:72: - - 47 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_spectral_range.F:55:72: +pack_buffer2ga.F:138:39: - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) + 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)). pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -15901,17 +15828,16 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling zmat_compare.F... -Compiling elem_compare.F... -Compiling calc_array_partitioning.F... -pack_buffer2ga.F:138:39: +zmat_spectral_range.F:55:72: - 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)). + 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: + + 47 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -16001,14 +15927,21 @@ Compiling rt_tddft_movecs_gs.F... Compiling rt_tddft_movecs_import.F... Compiling rt_tddft_moocc.F... -Compiling rt_tddft_snapshot.F... Compiling rt_tddft_atpoint.F... +Compiling rt_tddft_snapshot.F... +Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_estimate_rem.F... Compiling rt_tddft_vec_quad.F... -Compiling rt_tddft_geom_mask.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... +Compiling rt_tddft_mocap.F... +Compiling rt_tddft_calc_dip_contribs.F... +Compiling rt_tddft_spatialcap.F... +Compiling rt_tddft_spatial_potential.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -16059,6 +15992,15 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling rt_tddft_complex_evals.F... +rt_tddft_calc_dip_contribs.F:207:25: + + 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) + | 2 +...... + 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -16089,19 +16031,30 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_zdens_tot_movecs.F... -Compiling rt_tddft_project.F... -Compiling rt_tddft_restart.F... -Compiling rt_tddft_mocap.F... -Compiling rt_tddft_calc_dip_contribs.F... -rt_tddft_calc.F:363:31: +rt_tddft_restart.F:240:29: - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + 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 ...... - 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: + + 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_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -16132,8 +16085,6 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_spatialcap.F... -Compiling rt_tddft_spatial_potential.F... rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -16162,31 +16113,58 @@ 412 | call rt_tddft_vec_zero (fvec) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). -Compiling rt_tddft_complex_evals.F... -rt_tddft_calc_dip_contribs.F:207:25: +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: + 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +rt_tddft_project.F:221:72: - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 + 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:223:72: + + 223 | $ g_zaproj, g_zb, g_zaback, lherm) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:368:72: + + 368 | $ g_za, g_movecs_gs, g_zaproj) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:370:72: + + 370 | $ g_zaproj, g_movecs_gs, g_zaback) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_spatial_potential.F:111:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 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: + 111 | $ mt_int, 3, nq)) call errquit (pname// + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +rt_tddft_spatial_potential.F:115:22: - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 ...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). + 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_spatial_potential.F:119:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -16252,58 +16230,6 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:221:72: - - 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:223:72: - - 223 | $ g_zaproj, g_zb, g_zaback, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:368:72: - - 368 | $ g_za, g_movecs_gs, g_zaproj) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:370:72: - - 370 | $ g_zaproj, g_movecs_gs, g_zaback) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_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_spatial_potential.F:111:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 111 | $ mt_int, 3, nq)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -rt_tddft_spatial_potential.F:115:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_spatial_potential.F:119:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a @@ -16333,29 +16259,14 @@ 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -rt_tddft_input.F:136:22: +rt_tddft_input_mocap.F:120:61: - 65 | $ mt_int,1,nfields)) - | 2 + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 ...... - 136 | $ 1,use_dmat)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -rt_tddft_input.F:373:72: - - 373 | call errquit (pname//"invalid propagator: "//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input.F:400:72: - - 400 | call errquit (pname//"BCH exp disabled"//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input.F:404:72: - - 404 | $ "invalid exponentiation method: "//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) + 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)) @@ -16380,14 +16291,29 @@ 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_mocap.F:120:61: +rt_tddft_input.F:136:22: - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 + 65 | $ mt_int,1,nfields)) + | 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)). + 136 | $ 1,use_dmat)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +rt_tddft_input.F:373:72: + + 373 | call errquit (pname//"invalid propagator: "//method) + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) +rt_tddft_input.F:400:72: + + 400 | call errquit (pname//"BCH exp disabled"//method) + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) +rt_tddft_input.F:404:72: + + 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) @@ -16418,11 +16344,14 @@ Compiling rt_tddft_init_common.F... Compiling rt_tddft_clean.F... Compiling task_rt_tddft.F... -rt_tddft_init_check_params.F:41:72: +rt_tddft_init_rtdb.F:38:22: - 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) + 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// + | 2 +...... + 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_common.F:79:22: 66 | $ mt_dbl, 1, local_d_conv)) then @@ -16431,14 +16360,11 @@ 79 | $ mt_log, 1, dft_converged)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -rt_tddft_init_rtdb.F:38:22: +rt_tddft_init_check_params.F:41:72: - 26 | $ mt_dbl, 1, params%dt)) call errquit (pname// - | 2 -...... - 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)). + 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 @@ -16506,8 +16432,8 @@ Compiling rt_tddft_cs_confirm.F... Compiling rt_tddft_cs_checkpoint.F... Compiling rt_tddft_cs_restart.F... -Compiling rt_tddft_cs_tdfock.F... Compiling rt_tddft_cs_prop.F... +Compiling rt_tddft_cs_tdfock.F... rt_tddft_cs_restart.F:54:67: 50 | if (.not.rtdb_put(params%rtdb,'rt_tddft:rest_it', mt_int, 1, it)) @@ -16535,9 +16461,9 @@ Compiling zfock_os_coulcdfit.F... 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_init.F... Compiling rt_tddft_os_tdfock.F... Compiling rt_tddft_os_checkpoint.F... Compiling rt_tddft_os_print.F... @@ -16599,6 +16525,9 @@ 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) @@ -16644,9 +16573,6 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling read_x2c_pc_dip.F... -Compiling x2c_utils.F... -Compiling x2c_scf.F... calc_x2c_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) @@ -16660,8 +16586,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwdft.a Making libraries in rimp2 Compiling rimp2_v_e2.F... -Compiling ga_by_shells.F... Compiling mk_1d_shdist.F... +Compiling ga_by_shells.F... Compiling xf3ci_step12.F... Compiling xf3ci_step3.F... Compiling xform_3cints.F... @@ -16673,19 +16599,13 @@ Compiling get_3cints.F... Compiling rimp2.F... Compiling dgecop.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 max_v_diag.F... Compiling lnblnk.f... +Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... Compiling pr_corr_map.F... +Compiling prog_report.F... +Compiling xf3ci_mem12.F... rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -16694,6 +16614,16 @@ 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling iamax.f... +Compiling rimp2_e_mem.F... +rimp2_v_e2.F:164:56: + + 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + | 2 +...... + 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -16702,10 +16632,6 @@ 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling prog_report.F... -Compiling iamax.f... -Compiling rimp2_e_mem.F... -Compiling xf3ci_mem12.F... rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -16736,8 +16662,8 @@ Compiling stpr_hesupd.F... Compiling stpr_hmass.f... Compiling stpr_inihes.F... -Compiling stpr_locate.f... Compiling stpr_face.F... +Compiling stpr_locate.f... Compiling stpr_matout.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... @@ -16751,7 +16677,20 @@ Compiling stpr_readsq.F... Compiling stpr_save.F... Compiling stpr_setmass.f... +Compiling stpr_stepper.f... Compiling stpr_stepcor.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_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -16768,19 +16707,6 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling stpr_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_walk.F:176:14: 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) @@ -16811,10 +16737,10 @@ Compiling opt_drv.F... Compiling oniom.F... Compiling lbfgs.F... -Compiling lbfgs-b_driver.F... Compiling lbfgs-b.F... -Compiling lbfgs_utils.F... +Compiling lbfgs-b_driver.F... Compiling lbfgs_driver.F... +Compiling lbfgs_utils.F... Compiling socket_driver.F... lbfgs_driver.F:86:57: @@ -16946,6 +16872,15 @@ 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) @@ -16961,7 +16896,6 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling driver_input.F... opt_drv.F:2850:50: 2497 | if (.not. rtdb_get(rtdb, 'task:energy', mt_dbl, 1, aenergy)) @@ -16986,14 +16920,6 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -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 @@ -17078,6 +17004,15 @@ 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)) @@ -17101,15 +17036,6 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling tropt_input.F... -tropt_input.F:48:59: - - 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) - | 2 -...... - 48 | if (.not. rtdb_put(rtdb,'tropt:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a tropt_drv.o tropt_input.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a @@ -17239,27 +17165,19 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/liboptim.a Making libraries in cphf Compiling cphf.F... +Compiling cphf_poliz.F... Compiling cphf_solve.F... Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... -Compiling cphf_poliz.F... -cphf_solve2.F:166:11: - - 159 | $ lshift)) lshift=0.0 - | 2 -...... - 166 | $ maxiter)) maxiter = 50 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -cphf_solve2.F:238:61: +cphf_poliz.F:133:52: - 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) + | 2 ...... - 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)). + 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cphf_solve.F:156:11: 152 | $ lshift)) lshift=0.0d0 @@ -17292,14 +17210,22 @@ 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -cphf_poliz.F:133:52: +cphf_solve2.F:166:11: - 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) - | 2 + 159 | $ lshift)) lshift=0.0 + | 2 ...... - 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 166 | $ maxiter)) maxiter = 50 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +cphf_solve2.F:238:61: + + 235 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 238 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + | 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 @@ -17329,9 +17255,22 @@ Compiling geaxpy.F... Compiling ccden_2pdma.F... Compiling ccden_2pdmb.F... -Compiling ccden_interm4.F... Compiling ccsd_mktau_ga.F... Compiling aoccsd2.F... +Compiling ccden_interm4.F... +Compiling ccsd_itm.F... +Compiling ccsd_itm_omp.F... +Compiling ccsd_pampt2.F... +Compiling ccsd_t2pm.F... +Compiling ccsd_pampt3.F... +Compiling ccsd_idx1.F... +Compiling ccsd_idx2.F... +Compiling ccsd_idx34.F... +Compiling ccsd_trpdrv.F... +Compiling ccsd_tengy.F... +Compiling ccsd_trpdrv_nb.F... +Compiling ccsd_trpdrv_omp.F... +Compiling ccsd_trpdrv_omp_mixprec.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -17348,7 +17287,9 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ccsd_itm.F... +Compiling moints_trp.F... +Compiling ccsd.F... +Compiling ccsd_aux.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -17357,12 +17298,7 @@ 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_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_get_param.F... ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -17387,16 +17323,7 @@ 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ccsd_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... -Compiling ccsd.F... -Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... +Compiling ccsd_iterdrv2.F... ccsd_get_param.F:21:22: 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. @@ -17405,6 +17332,12 @@ 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... +Compiling ccsd_rdtrpo.F... +Compiling qstat.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -17540,12 +17473,6 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ccsd_iterdrv2.F... -Compiling ccsd_mktask.F... -Compiling ccsd_mkt2.F... -Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -Compiling ccsd_rdtrpo.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -17562,9 +17489,10 @@ 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 qstat.F... Compiling cputime.F... Compiling rddcom.F... +Compiling ccsd_input.F... +Compiling ccsd_graddrv.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -17573,8 +17501,6 @@ 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 ccsd_input.F... -Compiling ccsd_graddrv.F... Compiling ccsd_zvecs.F... ccsd_input.F:71:57: @@ -17667,8 +17593,8 @@ Compiling vib_eckart.F... Compiling vib_gtors.F... Compiling vib_hmass.F... -Compiling vib_libe.F... Compiling vib_nmass.F... +Compiling vib_libe.F... Compiling vib_prdata.F... Compiling vib_prntpd.F... Compiling vib_rdinp.F... @@ -17677,14 +17603,6 @@ Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... -vib_rdinp.F:95:44: - - 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then - | 2 -...... - 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... Compiling vib_intense.F... @@ -17693,14 +17611,6 @@ Compiling vib_phonon.F... Compiling vib_zone_input.F... Compiling vib_input.F... -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_input.F:70:51: 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) @@ -17709,14 +17619,14 @@ 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -vib_istep.F:252:33: +vib_rdinp.F:95:44: - 248 | & mt_dbl,1,step_size)) then - | 2 + 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then + | 2 ...... - 252 | & mt_log,1,overwrite_files)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). + 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_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -17725,6 +17635,22 @@ 138 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +vib_istep.F:252:33: + + 248 | & mt_dbl,1,step_size)) then + | 2 +...... + 252 | & mt_log,1,overwrite_files)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +vib_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_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -17766,6 +17692,18 @@ Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... +Compiling mcscf_prcnd.F... +Compiling mcscf_debug.F... +Compiling mcscf_input.F... +Making all in detci +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)) @@ -17774,7 +17712,6 @@ 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_prcnd.F... mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -17791,25 +17728,6 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling mcscf_debug.F... -mcscf_fock.F:576:40: - - 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) - | 2 - 575 | do p = 1, nclosed - 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling mcscf_input.F... -Making all in detci -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_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -17826,6 +17744,22 @@ 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mcscf_orb.F:112:60: + + 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then + | 2 +...... + 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +mcscf_fock.F:576:40: + + 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) + | 2 + 575 | do p = 1, nclosed + 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -17898,14 +17832,6 @@ 1477 | call ga_put(g_u,jj,jj,ii,ii,-xx,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -mcscf_orb.F:112:60: - - 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then - | 2 -...... - 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Compiling detci_aux.F... Compiling detci_intf.F... detci_intf.F:919:22: @@ -17937,9 +17863,9 @@ Compiling pre_atnum.F... Compiling pre_atom_index.F... Compiling pre_atrad.F... -Compiling pre_base.F... Compiling pre_atype.F... Compiling pre_bnd.F... +Compiling pre_base.F... Compiling pre_bonds.F... Compiling pre_boxsiz.F... Compiling pre_center.F... @@ -17948,14 +17874,6 @@ Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... -pre_charge.F:190:51: - - 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) - | 2 -...... - 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_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... @@ -17965,6 +17883,14 @@ Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... +pre_charge.F:190:51: + + 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) + | 2 +...... + 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_frgsiz.F... Compiling pre_frgrd.F... Compiling pre_gensgm.F... @@ -17973,16 +17899,20 @@ Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.F... -Compiling pre_master.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... +Compiling pre_mknoe.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_mkrst.F... +Compiling pre_mkseq.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -18033,10 +17963,6 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_mklist.F... -Compiling pre_mknoe.F... -Compiling pre_mkrst.F... -Compiling pre_mkseq.F... Compiling pre_mksgm.F... Compiling pre_mktop.F... Compiling pre_modify.F... @@ -18045,8 +17971,8 @@ Compiling pre_natyps.F... Compiling pre_nonbon.F... Compiling pre_nucleic.F... -Compiling pre_params.F... Compiling pre_orient.F... +Compiling pre_params.F... Compiling pre_parcnv.F... Compiling pre_paths.F... Compiling pre_paths2.F... @@ -18066,6 +17992,7 @@ Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... +Compiling pre_rtdbsq.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -18106,16 +18033,15 @@ 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_rtdbsq.F... Compiling pre_select.F... +Compiling pre_seqsiz.F... +Compiling pre_sgmfil.F... +Compiling pre_sgmndx.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... Compiling pre_short.F... @@ -18160,18 +18086,13 @@ Compiling esp_grid.F... Compiling esp_input.F... Compiling esp_malloc.F... -esp_grid.F:70:31: - - 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 -...... - 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling esp_out.F... Compiling esp_matinv.F... +Compiling esp_out.F... Compiling esp_plt.F... Compiling esp_rms.F... +Compiling esp_rtdbin.F... +Compiling esp_wrtinp.F... +Compiling esp_jacobi.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -18196,9 +18117,6 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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 @@ -18223,6 +18141,14 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +esp_grid.F:70:31: + + 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 +...... + 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a esp.o esp_dalloc.o esp_denmat.o esp_elemom.o esp_esp.o esp_fastesp.o esp_getden.o esp_fit.o esp_getg.o esp_getx.o esp_grdcnt.o esp_grid.o esp_input.o esp_malloc.o esp_matinv.o esp_out.o esp_plt.o esp_rms.o esp_rtdbin.o esp_wrtinp.o esp_jacobi.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libesp.a @@ -18231,6 +18157,14 @@ Compiling hess_blas.F... Compiling hess_input.F... Making all in analytic +hess_input.F:40:63: + + 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) + | 2 +...... + 40 | if (.not. rtdb_put(rtdb, 'hessian:thresh', mt_dbl, 1, conv)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). hess_blas.F:161:31: 79 | $ g_vecs, 1, nbf, 1, nocc, @@ -18247,41 +18181,27 @@ 183 | $ g_dens, 1, nbf, 1, nocc, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hess_input.F:40:63: - - 32 | if (.not. rtdb_put(rtdb,'hess:pstat', MT_LOG, 1, .true.)) - | 2 -...... - 40 | if (.not. rtdb_put(rtdb, 'hessian:thresh', mt_dbl, 1, conv)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Making all in dft +Compiling xc_d2expl.F... Compiling hess_anal.F... -Compiling hess_check.F... -Compiling hess_energyinit.F... -Compiling nucdd_cont.F... Compiling hess_init.F... +Compiling hess_energyinit.F... +Compiling hess_check.F... Compiling nucdd_calc.F... +Compiling nucdd_cont.F... Compiling oned_calc.F... Compiling onedd_cont.F... Compiling get_wdens.F... Compiling onedd_calc.F... -hess_init.F:203:57: - - 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) - | 2 -...... - 203 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hess_init.F:244:55: - - 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) - | 2 -...... - 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hess_dipder.F... +Compiling twodd_cont.F... +Compiling twodd_coul_ex.F... +Compiling shell_fock_build.F... +Compiling shell_fock_build_cam.F... +Compiling hess_cphf.F... +Compiling hess_pxfy.F... +Compiling hess_sxsy.F... +Compiling sx_dra.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -18314,12 +18234,34 @@ 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling xc_d2expl.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... +sx_dra.F:105:51: + + 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) + | 2 +...... + 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hess_init.F:203:57: + + 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) + | 2 +...... + 203 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +hess_init.F:244:55: + + 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) + | 2 +...... + 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hess_wrt.F... +Compiling hess_restart.F... +Compiling hess_hssout.F... +Compiling hess_print.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -18336,24 +18278,12 @@ 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) -Compiling hess_hssout.F... -Compiling hess_restart.F... -Compiling hess_print.F... Compiling hess_tidy.F... Compiling uhf_fock_setup.F... +Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... +Compiling shell_fock_build_ext.F... +Compiling hess_utils.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -18362,7 +18292,6 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling uhf_fock_finish.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -18371,9 +18300,6 @@ 1212 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling print_dens_bit.F... -Compiling shell_fock_build_ext.F... -Compiling hess_utils.F... Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... @@ -18408,13 +18334,13 @@ Compiling tqlrat.f... Compiling loadw.F... Compiling rdhint.F... -Compiling rdhcon.f... Compiling rdhwmt.f... +Compiling rdhcon.f... Compiling rdconf.f... Compiling upkcon.F... Compiling prtcon.f... -Compiling iodiff.F... Compiling wrtcon.f... +Compiling iodiff.F... Compiling bserch.F... Compiling readh.F... Compiling selci_renorm.f... @@ -18424,14 +18350,13 @@ Compiling wthcon.f... Compiling wtconf.f... Compiling vadd.f... -Compiling isum.f... Compiling idmin.f... +Compiling isum.f... Compiling rd1.F... Compiling fcidim.F... Compiling axb.f... Compiling axbt.f... Compiling gettim.f... -Compiling cputm.c... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -18460,7 +18385,6 @@ 64 | call selci_ulab8(buf(nipbuf+1),ibuf,2*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(4) to LOGICAL(1) -Compiling minit.F... rd1.F:43:72: 43 | call selci_ulab16(buf(lbuf),info,4) @@ -18491,6 +18415,8 @@ 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 cputm.c... +Compiling minit.F... Compiling mxmb.f... Compiling selci_check.f... Compiling davids.F... @@ -18500,6 +18426,13 @@ 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... +Compiling eijeji.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -18543,6 +18476,11 @@ 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 makehd.F... +Compiling makef.F... +Compiling loadg.F... +Compiling getij.F... +Compiling makehs.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -18561,18 +18499,6 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(4) -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... -Compiling makehs.F... Compiling eirerj.F... Compiling loadab.F... Compiling couple.c... @@ -18582,8 +18508,8 @@ Compiling eijil.F... Compiling mknsneed.F... Compiling eijkl.F... -Compiling inicij.F... Compiling putinb.F... +Compiling inicij.F... Compiling ointer.F... Compiling oeq.f... Compiling selci_select.F... @@ -18591,6 +18517,28 @@ Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... +Compiling slect.F... +Compiling tester.F... +selci_select.F:45:24: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 + 44 | call ga_brdcst(9,iwpt,mitob(1),0) + 45 | call ga_brdcst(10,repnuc,lencib,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +selci_select.F:122:25: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 +...... + 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling mkdele.F... +Compiling mkvc.F... +Compiling e0mp2.F... +Compiling mpdele.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -18623,8 +18571,8 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling slect.F... -Compiling tester.F... +Compiling stool.F... +Compiling restk.F... ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -18649,6 +18597,7 @@ 74 | call rcv(23, eptn, mdtob(nroot), len, islave, node, isync) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling restin.F... ptidy.F:78:25: 64 | call rcv(21, new, mitob(1), len, islave, node, isync) @@ -18657,29 +18606,6 @@ 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -selci_select.F:45:24: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 - 44 | call ga_brdcst(9,iwpt,mitob(1),0) - 45 | call ga_brdcst(10,repnuc,lencib,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling mkdele.F... -Compiling mkvc.F... -Compiling e0mp2.F... -selci_select.F:122:25: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 -...... - 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mpdele.F... -Compiling stool.F... -Compiling restk.F... -Compiling restin.F... Compiling orbanal.F... Compiling selci_hpp.F... stool.F:74:22: @@ -18726,19 +18652,14 @@ Compiling dmat.F... Compiling errmem.F... Compiling get_dens.F... +Compiling dplot_input.F... Compiling get_charges.F... -Compiling dplot_dump.F... Compiling dplot_defgrid.F... -Compiling dplot_input.F... +Compiling dplot_dump.F... Compiling dplot_dos.F... -dplot.F:107:52: - - 87 | & lgaussian)) then - | 2 -...... - 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +Compiling ao_rdm_read.F... +Compiling get_transden.F... +Compiling get_diffden.F... dplot_input.F:299:58: 295 | & lgaussian)) call errquit('dpinput:rtdbwr failed',11,0) @@ -18747,25 +18668,22 @@ 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling ao_rdm_read.F... -Compiling get_transden.F... -Compiling get_diffden.F... -dplot_dos.F:86:11: +dplot.F:107:52: - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -get_diffden.F:104:44: + 87 | & lgaussian)) then + | 2 +...... + 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -get_diffden.F:107:44: +get_transden.F:107:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -18773,7 +18691,7 @@ 107 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nocc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:108:44: +get_transden.F:108:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -18781,7 +18699,7 @@ 108 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:109:44: +get_transden.F:109:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -18789,7 +18707,7 @@ 109 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:110:44: +get_transden.F:110:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -18797,7 +18715,7 @@ 110 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfv, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_diffden.F:111:44: +get_transden.F:111:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -18805,14 +18723,22 @@ 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) -get_transden.F:104:44: +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +get_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 104 | call ga_brdcst(Msg_Vec_NMO+MSGINT, tda, logisize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -get_transden.F:107:44: +get_diffden.F:107:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -18820,7 +18746,7 @@ 107 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nocc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:108:44: +get_diffden.F:108:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -18828,7 +18754,7 @@ 108 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:109:44: +get_diffden.F:109:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -18836,7 +18762,7 @@ 109 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfc, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:110:44: +get_diffden.F:110:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -18844,7 +18770,7 @@ 110 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nfv, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -get_transden.F:111:44: +get_diffden.F:111:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) | 2 @@ -18857,15 +18783,15 @@ ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdplot.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdplot.a Making libraries in mp2_grad +Compiling mp2_grad.F... Compiling mp2_energy.F... 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_cphf_rhs.F... Compiling mp2_make_dip_mom.F... -Compiling mp2_grad.F... -Compiling mp2_input.F... Compiling mp2_pstat.F... +Compiling mp2_input.F... Compiling mp2_make_piy.F... Compiling mp2_make_nos.F... mp2_input.F:126:56: @@ -18921,8 +18847,8 @@ Compiling mp2_pijab_uhf.F... Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... -Compiling mp2_memory.F... Compiling mp2_lai_fock_uhf.F... +Compiling mp2_memory.F... Compiling mp2_make_tuhf.F... mp2_pijab_uhf.F:109:55: @@ -18932,20 +18858,20 @@ 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -mp2_lai_uhf.F:84:55: +mp2_wijab_uhf.F:102:55: - 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -mp2_wijab_uhf.F:102:55: +mp2_lai_uhf.F:84:55: - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). mp2_memory.F:242:24: @@ -18969,9 +18895,9 @@ ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmp2.a ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmp2.a Making libraries in qhop -Compiling qhop_dsite.F... Compiling qhop_setup.F... Compiling qhop_asite.F... +Compiling qhop_dsite.F... Compiling qhop_prob.F... Compiling qhop_init.F... Compiling qhop_pindex.F... @@ -19017,9 +18943,28 @@ Compiling hnd_elpiso.F... Compiling hnd_spind.F... Compiling hnd_elfcon.F... -Compiling hnd_mtpole.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... +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)). +Compiling hnd_prp_vec_read.F... hnd_efgmap.F:115:15: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -19036,14 +18981,14 @@ 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) -hnd_elpmap.F:147:35: +hnd_spind.F:214:59: - 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 + 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) + | 2 ...... - 147 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). + 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)) @@ -19059,15 +19004,35 @@ 275 | call ecce_print1('EField',MT_DBL,elfld,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_spind.F:214:59: +prop_input.F:886:43: - 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) - | 2 + 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 ...... - 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling prop_input.F... + 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_elpmap.F:147:35: + + 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 147 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling hnd_prop_dens_make.F... +Compiling hnd_property.F... +Compiling giaofock.F... +Compiling hnd_giaox.F... +Compiling hnd_hyperfine_zora.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -19076,6 +19041,22 @@ 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)). +hnd_property.F:96:50: + + 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then + | 2 +...... + 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +hnd_property.F:188:13: + + 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', + | 2 +...... + 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -19086,38 +19067,26 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here -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)). -Compiling prop.F... -Compiling prp.F... -prop.F:59:48: +Compiling hnd_gshift_zora.F... +hnd_giaox.F:287:64: - 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) - | 2 + 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 ...... - 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then - | 1 + 287 | 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 hnd_mulken.F... -Compiling wnbofile.F... -Compiling wefgfile.F... -Compiling whypfile.F... -Compiling wgshiftfile.F... -Compiling wshldfile.F... +hnd_giaox.F:832:60: + + 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) + | 2 + 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) + 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -19158,51 +19127,17 @@ 478 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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 - | 2 -...... - 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -hnd_property.F:188:13: - - 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', - | 2 -...... - 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... -Compiling hnd_gshift_zora.F... -Compiling hnd_giaox_zora.F... -Compiling int_giao_1ega.F... -Compiling giao_aotomo.F... -hnd_giaox.F:287:64: - - 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 287 | 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)). -hnd_giaox.F:832:60: - - 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) - | 2 - 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) - 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling hnd_diag.F... Compiling hnd_spinspin.F... +Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... +Compiling hnd_dsoten.F... +Compiling prop_atom.F... +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... +Compiling aoresponse.F... +Compiling aoresponse_beta.F... hnd_spinspin.F:318:54: 310 | call ecce_print1('index atom one',MT_INT,i,1) @@ -19211,36 +19146,7 @@ 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling hnd_sdfc.F... -hnd_giaox_zora.F:352:60: - - 256 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hnd_giaox_zora.F:681:32: - - 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then - | 2 -...... - 681 | & mt_log,1,skip_cphf_ev_shield)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(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 hnd_psoten.F... -Compiling hnd_dsoten.F... -Compiling prop_atom.F... -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... +Compiling aor_write_roadata.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -19257,33 +19163,6 @@ 942 | if (.not.ga_destroy(g_vectors)) call | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_hyperfine_zora.F:307:32: - - 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis - | 2 -...... - 307 | & mt_log,1,skip_cphf_ev_hyp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hnd_hyperfine_zora.F:324:55: - - 230 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 324 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hnd_hyperfine_zora.F:591:60: - - 589 | call ecce_print1('hyperfine isotropic',MT_DBL,isotr,1) - | 2 - 590 | call ecce_print1('hyperfine anisotropy',MT_DBL,aniso,1) - 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... -Compiling aoresponse_beta.F... aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -19292,10 +19171,16 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling aor_write_roadata.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)). Compiling aoresponse_beta2.F... Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -19304,6 +19189,31 @@ 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +hnd_giaox_zora.F:352:60: + + 256 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 352 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +hnd_giaox_zora.F:681:32: + + 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then + | 2 +...... + 681 | & mt_log,1,skip_cphf_ev_shield)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(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_tensor.F... aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -19312,14 +19222,6 @@ 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)). -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)). fiao_f1_movecs.F:333:56: 290 | & mt_int, 1,index4cphf)) call @@ -19331,18 +19233,33 @@ Compiling aor_r1_tensor_giao.F... Compiling aor_r1_beta.F... Compiling aor_r1_beta_anl.F... -Compiling giao_b1_movecs.F... -giao_b1_movecs.F:355:26: +hnd_hyperfine_zora.F:307:32: - 217 | & mt_int, 1,ndata)) call - | 2 + 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis + | 2 ...... - 355 | & mt_log, 1,.true.)) call - | 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: + + 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 giao_b1_movecs.F... Compiling fiao_b1_movecs.F... Compiling get_vecB1.F... -Compiling get_vecF1.F... fiao_b1_movecs.F:217:26: 159 | & mt_int, 1,ndata)) call @@ -19351,66 +19268,25 @@ 217 | & mt_log, 1,.true.)) call | 1 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: - - 2151 | call ga_print(vectors) - | 1 -...... - 5992 | call ga_print(g_munuEPRdia) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_gshift_zora.F:353:60: +giao_b1_movecs.F:355:26: - 267 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 + 217 | & mt_int, 1,ndata)) call + | 2 ...... - 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 1 + 355 | & mt_log, 1,.true.)) call + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -hnd_gshift_zora.F:1141:59: - - 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) - | 2 - 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) - 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling get_vecF1.F... Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... -aor_get_giaoints.F:269:61: - - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). Compiling get_alfaorbeta_reim.F... +Compiling CalcPerturbedTDPmat1.F... +Compiling CalcPerturbedTDPmat1_opt.F... +Compiling localization_driver.F... +Compiling ibo_localization.F... +Compiling pm_localization.F... +Compiling hnd_vec_write.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -19419,15 +19295,14 @@ 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... -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... -Compiling task_raman.F... +aor_get_giaoints.F:269:61: + + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -19444,7 +19319,12 @@ 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 giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... Compiling raman_input.F... +Compiling raman.F... +Compiling waimfile.F... raman_input.F:93:58: 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) @@ -19453,9 +19333,8 @@ 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling raman.F... -Compiling waimfile.F... Compiling hnd_eldmap_grid.F... +Compiling prop_moldenfile.F... hnd_eldmap_grid.F:111:35: 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -19464,16 +19343,6 @@ 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)). -giao_b1_movecs_tools.F:78:60: - - 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) - | 1 -...... - 758 | $ calc_type_save)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling prop_moldenfile.F... -Compiling prop_grid.F... waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -19482,23 +19351,64 @@ 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_grid.F... Compiling prop_polfromsos.F... -task_raman.F:525:51: +hnd_gshift_zora.F:2750:57: - 487 | & rmmodes*4, rminfo(1,1))) - | 2 + 2744 | & mt_log,1,skip_csAOev)) + | 2 ...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). -task_raman.F:1268:14: + 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: - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 - | 2 + 3123 | & vectors, ! in: MOs + | 2 ...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). + 4308 | & g_dens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:4337:18: + + 3157 | & vectors, ! in: MOs + | 2 +...... + 4337 | & g_sdens))! in: dummy not used here + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_gshift_zora.F:2151:24: + + 2151 | call ga_print(vectors) + | 1 +...... + 5992 | call ga_print(g_munuEPRdia) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hnd_gshift_zora.F:353:60: + + 267 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 353 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +hnd_gshift_zora.F:1141:59: + + 1139 | call ecce_print1('g-shifts isotropic',MT_DBL,isotr,1) + | 2 + 1140 | call ecce_print1('g-shifts anisotropy',MT_DBL,aniso,1) + 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +giao_b1_movecs_tools.F:78:60: + + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 +...... + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -19523,6 +19433,22 @@ 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)). +task_raman.F:525:51: + + 487 | & rmmodes*4, rminfo(1,1))) + | 2 +...... + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +task_raman.F:1268:14: + + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + | 2 +...... + 1268 | $ gamwidth_in)) + | 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 @@ -19613,6 +19539,14 @@ Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_thomson.F... +cosmo_def_radii.F:271:52: + + 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). cosmo_input.F:181:51: 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19621,14 +19555,22 @@ 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_def_radii.F:271:52: +cosmo_charges.F:102:55: - 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 + 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 ...... - 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). + 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)). +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)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -19677,14 +19619,6 @@ 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grad_hnd_cos.F:197:23: - - 188 | $ dbl_mb(k_rad)) - | 2 -...... - 197 | $ int_mb(k_efciat))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -19717,14 +19651,6 @@ 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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_cosmo_lib.F:897:55: 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -19744,6 +19670,14 @@ 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)) @@ -19760,14 +19694,6 @@ 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -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.)) @@ -19999,6 +19925,14 @@ 598 | > Aout(shift+mstart),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +D1dBs-mpi.F:142:25: + + 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, + | 2 +...... + 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -20039,14 +19973,6 @@ 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D1dBs-mpi.F:142:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3216:22: 1027 | > Ain(shift), 2*npack1, @@ -20242,10 +20168,10 @@ Compiling hcurve.c... Compiling olist.c... Compiling trans.F... +Compiling D3dB_pfft.F... Compiling D3dBs_pfft.F... Compiling D3dB-mpi.F... Compiling D3dBs-mpi.F... -Compiling D3dB_pfft.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; @@ -20257,70 +20183,6 @@ hilbert.c:162:9: note: 'direction' was declared here 162 | int direction,parent_direction, | ^~~~~~~~~ -D3dBs_pfft.F:972:24: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:31: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:27: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:34: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:27: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:34: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:24: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:31: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 1987 | call srfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dBs-new.F:41:62: 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) @@ -20407,78 +20269,70 @@ 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dB_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: +D3dBs_pfft.F:972:24: - 2615 | call drfftf(nx,A(1,i),tmpx) + 972 | call srfftf(nx,A(1,i),tmpx) | 1 ...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:31: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:972:31: - 2615 | call drfftf(nx,A(1,i),tmpx) + 972 | call srfftf(nx,A(1,i),tmpx) | 1 ...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:27: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:27: - 2953 | call dcfftf(ny,A(1,i),tmpy) + 1257 | call scfftf(ny,A(1,i),tmpy) | 1 ...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:34: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:34: - 2953 | call dcfftf(ny,A(1,i),tmpy) + 1257 | call scfftf(ny,A(1,i),tmpy) | 1 ...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:27: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:27: - 3468 | call dcfftb(nz,A(1,i),tmpz) + 1694 | call scfftb(nz,A(1,i),tmpz) | 1 ...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:34: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:34: - 3468 | call dcfftb(nz,A(1,i),tmpz) + 1694 | call scfftb(nz,A(1,i),tmpz) | 1 ...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:24: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:24: - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) | 2 ...... - 3828 | call drfftb(nx,A(1,i),tmpx) + 1987 | call srfftb(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: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:31: - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) | 2 ...... - 3828 | call drfftb(nx,A(1,i),tmpx) + 1987 | call srfftb(nx,A(1,i),tmpx) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -20565,6 +20419,78 @@ 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)), @@ -21718,11 +21644,11 @@ Compiling cloak.F... Compiling cram.F... Compiling balance.F... -Compiling G_init.F... Compiling c_balance.F... +Compiling G_init.F... Compiling c_G_init.F... -Compiling cstrfac.F... Compiling strfac.F... +Compiling cstrfac.F... lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -21763,6 +21689,22 @@ 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) +balance.F:483:24: + + 416 | > A(indx), + | 2 +...... + 483 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). +balance.F:501:24: + + 434 | > A(indx), + | 2 +...... + 501 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). c_balance.F:457:24: 390 | > A(indx), @@ -21779,22 +21721,37 @@ 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: +pack.F:2993:66: - 416 | > A(indx), - | 2 + 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) + | 2 ...... - 483 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). -balance.F:501:24: + 2993 | call Parallel_shared_vector_copy(.true.,(nida(nb)+nidb(nb)),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pack.F:2993:68: - 434 | > A(indx), - | 2 + 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) + | 2 ...... - 501 | > A(indx), + 2993 | call Parallel_shared_vector_copy(.true.,(nida(nb)+nidb(nb)),A,B) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pack.F:469:55: + + 469 | call Parallel_shared_vector_zero(.true.,2*nfft3d,A) + | 1 +...... + 696 | call Parallel_shared_vector_zero(.true.,nfft3d,A) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pack.F:758:24: + + 757 | call icopy(nfft3d,A,1,int_mb(tmp1(1)),1) + | 2 + 758 | call icopy(nfft3d,0,0,A,1) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(4)/COMPLEX(8)). +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) @@ -21857,37 +21814,6 @@ 1408 | > (int_mb(nidb2_list(1)+nb)),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pack.F:2993:66: - - 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) - | 2 -...... - 2993 | call Parallel_shared_vector_copy(.true.,(nida(nb)+nidb(nb)),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pack.F:2993:68: - - 2901 | call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),A,B) - | 2 -...... - 2993 | call Parallel_shared_vector_copy(.true.,(nida(nb)+nidb(nb)),A,B) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pack.F:469:55: - - 469 | call Parallel_shared_vector_zero(.true.,2*nfft3d,A) - | 1 -...... - 696 | call Parallel_shared_vector_zero(.true.,nfft3d,A) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pack.F:758:24: - - 757 | call icopy(nfft3d,A,1,int_mb(tmp1(1)),1) - | 2 - 758 | call icopy(nfft3d,0,0,A,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) 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 lattice.o mask_init.o pack.o cloak.o cram.o balance.o c_balance.o G_init.o c_G_init.o strfac.o cstrfac.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a @@ -21900,9 +21826,9 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in ion Making all in shake +Compiling center.f... Compiling ion_FixIon.F... Compiling incell1.f... -Compiling center.f... Compiling incell2.f... Compiling incell3.f... Compiling unfold.f... @@ -21982,13 +21908,16 @@ Compiling name.c... Compiling loggrid.c... Compiling pred_cor.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; - | ^~ +Compiling grids.c... +Compiling spline.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... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -22014,28 +21943,71 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ +Compiling perdew_wang.c... +grids.c: In function 'dealloc_Grid': +grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 142 | printf(" address: %lx\n", grid); + | ~~^ ~~~~ + | | | + | | double * + | long unsigned int +grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] + 147 | printf("%lx ", cur->grid); + | ~~^ ~~~~~~~~~ + | | | + | | double * + | long unsigned int +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; + | ^~ +pauli.c: In function 'R_Pauli_Fixed_E': +cpi_parse.c: In function 'cpi_parse_': carter_parse.c: In function 'carter_parse_': +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; | ^~~~ +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); + | ^~~~~~~~ +pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ carter_parse.c:89:35: warning: unused variable 'e999' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~~ carter_parse.c:89:31: warning: unused variable 'e99' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~ +rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ carter_parse.c:87:14: warning: unused variable 'n' [-Wunused-variable] 87 | int n[10]; | ^ carter_parse.c:86:17: warning: unused variable 'xx' [-Wunused-variable] 86 | double r0,xx; | ^~ +rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ carter_parse.c:86:14: warning: unused variable 'r0' [-Wunused-variable] 86 | double r0,xx; | ^~ carter_parse.c:85:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] 85 | int lmax,locp,lmaxp; | ^~~~~ +rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ carter_parse.c:83:22: warning: unused variable 'rmax' [-Wunused-variable] 83 | double drl=0.0,rmax; | ^~~~ @@ -22069,86 +22041,48 @@ carter_parse.c:77:18: warning: unused variable 'l' [-Wunused-variable] 77 | int i,k,l,p,p1; | ^ +zora.c: In function 'R_ZORA': carter_parse.c:76:15: warning: unused variable 'nl' [-Wunused-variable] 76 | int *nl; | ^~ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -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; - | ^ -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; - | ^~~~ -qmmm_parse.c: In function 'qmmm_parse_': -qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 93 | int argc; - | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ -Compiling spline.c... -Compiling grids.c... -Compiling atom.c... -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -atom.c: In function 'solve_Scattering_State_Atom': -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ -grids.c: In function 'dealloc_Grid': -grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 142 | printf(" address: %lx\n", grid); - | ~~^ ~~~~ - | | | - | | double * - | long unsigned int -grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] - 147 | printf("%lx ", cur->grid); - | ~~^ ~~~~~~~~~ - | | | - | | double * - | long unsigned int -Compiling schrodin.c... -Compiling pauli.c... -Compiling dirac.c... -Compiling zora.c... -Compiling dft.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 hartree.c... -Compiling dirac_exchange.c... +zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] + 45 | L2, L0, + | ^~ +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; + | ^~~~~~~~ dirac.c: In function 'R_Dirac': +zora.c: In function 'R_ZORA_Fixed_E': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, | ^~ +zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] + 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ dirac.c: In function 'R_Dirac_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; | ^~ -Compiling perdew_wang.c... +qmmm_parse.c: In function 'qmmm_parse_': +qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 93 | int argc; + | ^~~~ +qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] + 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ +Compiling perdew_zunger.c... dirac.c: In function 'R_Dirac_FixedLogDeriv': +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; + | ^~ dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, | ^~~~~ @@ -22161,44 +22095,21 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -dft.c: In function 'R_Screening_Cut': -dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] - 140 | int k,NN,n0,n1=0; - | ^~ -Compiling perdew_zunger.c... +atom.c: In function 'solve_Atom': +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ Compiling vosko.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; - | ^~ +atom.c: In function 'solve_Scattering_State_Atom': +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ Compiling pbe_exchange.c... Compiling pbe_correlation.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 revpbe_exchange.c... -Compiling revpbe_correlation.c... -Compiling becke_exchange.c... -Compiling lyp_correlation.c... -pbe_exchange.c: In function 'R_PBE96_Exchange': -pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ -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; - | ^~~~~~~~ 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; @@ -22209,13 +22120,10 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -pbe_correlation.c: In function 'R_PBE96_Correlation': -pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 50 | double sevensixth; - | ^~~~~~~~~~ -pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 49 | double onesixth; - | ^~~~~~~~ +Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... +Compiling becke_exchange.c... +Compiling lyp_correlation.c... vosko.c: In function 'R_Vosko': vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; @@ -22226,23 +22134,35 @@ vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ -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 hamann.c... Compiling troullier.c... +pbe_exchange.c: In function 'R_PBE96_Exchange': +pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ Compiling xpansion.c... -lyp_correlation.c: In function 'R_LYP_Correlation': -lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] - 37 | double norm; - | ^~~~ -lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] - 27 | double smallnumber; - | ^~~~~~~~~~~ Compiling gaussj.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; + | ^~~~~~~~ Compiling vanderbilt.c... Compiling xpansion2.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; + | ^~~~~~~~ +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 psp1d.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; @@ -22253,6 +22173,7 @@ becke_exchange.c:39:41: warning: unused variable 'two_onethird' [-Wunused-variable] 39 | double rho_fourthirds,rho_onethird, two_onethird; | ^~~~~~~~~~~~ +Compiling generate_rho_semicore.c... becke_exchange.c:37:24: warning: unused variable 'z1' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ @@ -22268,6 +22189,13 @@ becke_exchange.c:37:12: warning: unused variable 'z5' [-Wunused-variable] 37 | double z5,z4,z3,z2,z1; | ^~ +lyp_correlation.c: In function 'R_LYP_Correlation': +lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] + 37 | double norm; + | ^~~~ +lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] + 27 | double smallnumber; + | ^~~~~~~~~~~ becke_exchange.c:36:21: warning: unused variable 'ddamp' [-Wunused-variable] 36 | double lap,damp,ddamp; | ^~~~~ @@ -22277,24 +22205,24 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -Compiling psp1d.c... -Compiling generate_rho_semicore.c... -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ Compiling debug.c... 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 xpansion2.c: In function 'dp_xpansion2': -Compiling rtroullier.c... xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; | ^~~ xpansion2.c: In function 'ddp_xpansion2': +vanderbilt.c: In function 'solve_Vanderbilt': +vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 209 | double al,amesh,Zion; + | ^~~~~ xpansion2.c:89:27: warning: variable 'r10' set but not used [-Wunused-but-set-variable] 89 | double r1,r2,r4,r6,r8,r10; | ^~~ @@ -22306,8 +22234,6 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -Compiling rpsp.c... -Making all in paw_atom rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; @@ -22343,18 +22269,21 @@ Compiling paw_kinetic_energy.c... 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; - | ^~~~~ -paw_basis.c: In function 'paw_init_paw_basis': -paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 116 | double *rgrid; - | ^~~~~ -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ +Compiling paw_vosko.c... +Compiling paw_hartree.c... +Compiling paw_core.c... +Compiling paw_comp_charge.c... +Compiling paw_ion.c... +Compiling paw_matrix_elements.c... +Compiling paw_pred_cor.c... +Compiling paw_loggrid.c... +Compiling paw_bisect.c... +Compiling paw_error_function.c... +Compiling paw_get_inverse.c... +paw_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_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); @@ -22494,6 +22423,7 @@ paw_atom_driver.c:80:12: warning: unused variable 'over_fourpi' [-Wunused-variable] 80 | double over_fourpi; | ^~~~~~~~~~~ +paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:79:20: warning: unused variable 'zion' [-Wunused-variable] 79 | double zatom,zion; /* local psp parameters */ | ^~~~ @@ -22503,17 +22433,27 @@ paw_atom_driver.c:76:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] 76 | double rlocal_out; | ^~~~~~~~~~ +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ 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_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ -Compiling paw_hartree.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_basis.c: In function 'paw_init_paw_basis': +paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ +paw_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_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; @@ -22525,6 +22465,10 @@ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ +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; + | ^~~~~ 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); @@ -22532,29 +22476,18 @@ paw_potential.c:647:9: note: call to 'fclose' here 647 | fclose(fp); | ^~~~~~~~~~ -Compiling paw_vosko.c... -paw_atom.c: In function 'paw_init_paw_atom': -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ -paw_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_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_get_inverse.c... -Compiling paw_error_function.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_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]); @@ -22583,13 +22516,6 @@ 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_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]); @@ -22628,19 +22554,16 @@ Compiling cpmd_properties.F... Compiling nwpw_rdf.F... Compiling pair_dist.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_dist2.F... Compiling pair_distab.F... Compiling auto_corr.F... Compiling generate_unfolded_xyz.F... Compiling matrix.f... +Compiling simp.F... +Compiling is_sORd.F... +Compiling psi_filefind.F... +Compiling v_psi_filefind.F... +Compiling getfilling.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -22648,12 +22571,15 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling simp.F... -Compiling is_sORd.F... -Compiling psi_filefind.F... -Compiling v_psi_filefind.F... -Compiling getfilling.F... Compiling CIF_write.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 densityofstates.F... Compiling MOTION_nframes.F... Compiling spdf_name.F... @@ -22665,18 +22591,8 @@ Compiling print_elapsed_time.F... Compiling log_integrate.F... Compiling nwpw_parse.F... -cpsi_data.F:529:36: - - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 2 -...... - 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... -Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -22685,10 +22601,33 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling nwpw_double_factorial.F... +Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... +cpsi_data.F:529:36: + + 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) + | 2 +...... + 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling nwpw_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... +Compiling btdb.F... +Compiling beom.F... +Compiling task_paulsmatrix.F... +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ +Compiling nwpw_cosmo.F... +Compiling nwpw_born.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -22713,21 +22652,6 @@ 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... -Compiling nwpw_born.F... -Compiling nwpw_cdft.F... -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ -Compiling nwpw_fftpack3d.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]; @@ -22747,14 +22671,8 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ -nwpw_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 65 | > nion,dbl_mb(qcdft(1)))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +Compiling nwpw_cdft.F... +Compiling nwpw_fftpack3d.F... nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -22811,6 +22729,14 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_cdft.F:65:32: + + 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) + | 2 +...... + 65 | > nion,dbl_mb(qcdft(1)))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). nwpw_born.F:156:60: 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) @@ -22819,6 +22745,16 @@ 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_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)) @@ -22883,16 +22819,6 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling nwpw_gaunt.F... -Compiling nwpw_compcharge.F... -Compiling nwpw_gintegrals3.F... -Compiling nwpw_xc.F... -Compiling nwpw_vosko.F... -Compiling nwpw_SpecialKummer.F... -Compiling nwpw_gga.F... -Compiling nwpw_GaussBessel.F... -Compiling nwpw_WGaussian.F... -Compiling nwpw_gauss_weights.F... nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -24176,8 +24102,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libnwpwlib.a Making all in md_xs Making all in FEFF6L -Compiling feff6Lib.F... Compiling md_xs_input.F... +Compiling feff6Lib.F... Compiling md_xs.F... md_xs_input.F:125:50: @@ -24267,8 +24193,8 @@ Compiling nwpwxc_x_att.F... Compiling nwpwxc_x_b88.F... Compiling nwpwxc_x_bnl.F... -Compiling nwpwxc_x_camlsd.F... Compiling nwpwxc_x_camb88.F... +Compiling nwpwxc_x_camlsd.F... Compiling nwpwxc_x_campbe.F... Compiling nwpwxc_x_cams12.F... Compiling nwpwxc_x_dirac.F... @@ -24317,8 +24243,14 @@ Compiling nwpwxcP_xc_b97.c... Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_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_xc_kt1.F... -Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) @@ -24396,6 +24328,11 @@ 2440 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] nwpwxc_vdw3c.F:2483:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -24404,22 +24341,11 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -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_spbe.F... Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] Compiling nwpwxc_x_pw6.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; @@ -24545,31 +24471,140 @@ Making all in psi Compiling dipole.F... Compiling dipole_efield.F... +Compiling orthocheck.f... Compiling psi.F... -Compiling geodesic.F... Compiling psi_spin2.F... +Compiling geodesic.F... Compiling geodesic2.F... -Compiling orthocheck.f... Compiling Grassman.F... Compiling psi_dmatrix.F... Compiling psi_read.F... Compiling psi_write.F... -psi_dmatrix.F:338:20: +Compiling rho_write.F... +Compiling rho_read.F... +Compiling v_psi_read.F... +Compiling v_psi_write.F... +Compiling psi_new.F... +Compiling v_psi_new.F... +Compiling psi_history.F... +Compiling psi_write_filename.F... +Compiling psi_read_filename.F... +Compiling polarizability.F... +v_psi_write.F:101:26: - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 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 ...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: + 104 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_write.F:90:26: - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 + 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_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 ...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) + 92 | call iread(5,ne,2) | 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) +v_psi_read.F:100:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 99 | msglen = 3 + 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_read.F:107:56: + + 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 +...... + 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:92:26: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:95:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 95 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:243:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 243 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write_filename.F:246:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 246 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:82:25: + + 81 | call iread(5,version,1) + | 2 + 82 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:104:56: + + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Grassman.F:805:21: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Grassman.F:805:29: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 805 | call ycopy(n*n,0.0d0,0,MM,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). psi_read.F:93:25: 92 | call iread(5,version,1) @@ -24633,6 +24668,7 @@ 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) +Compiling berry_phase_pol.F... psi_read.F:472:22: 92 | call iread(5,version,1) @@ -24697,160 +24733,85 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_write.F... -Grassman.F:805:21: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Grassman.F:805:29: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 805 | call ycopy(n*n,0.0d0,0,MM,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 108 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: +psi_read_filename.F:76:22: - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 + 75 | call iread(5,version,1) + | 2 + 76 | call iread(5,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: +psi_read_filename.F:79:22: - 104 | call iwrite(6,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 267 | call iwrite(6,ne,2) - | 1 + 79 | call iread(5,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: +psi_read_filename.F:87:56: - 104 | call iwrite(6,version,1) - | 2 -...... - 425 | call iwrite(6,nfft,3) - | 1 + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 86 | msglen = 3 + 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: +psi_read_filename.F:93:56: - 104 | call iwrite(6,version,1) - | 2 + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 ...... - 428 | call iwrite(6,ne,2) - | 1 + 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: +psi_read_filename.F:235:25: - 104 | call iwrite(6,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 583 | call iwrite(6,nfft,3) - | 1 + 235 | call iread(5,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: +psi_read_filename.F:238:25: - 104 | call iwrite(6,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 586 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_read.F... -Compiling v_psi_read.F... -Compiling v_psi_write.F... -rho_read.F:82:25: - - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) + 238 | 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_filename.F:259:56: - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... - 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:89:22: - - 88 | call iread(5,version,1) - | 2 - 89 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:92:22: - - 88 | call iread(5,version,1) - | 2 -...... - 92 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_read.F:100:56: - - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 99 | msglen = 3 - 100 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + 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) -v_psi_read.F:107:56: +psi_read_filename.F:265:56: - 98 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) | 2 ...... - 107 | 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 psi_new.F... -Compiling v_psi_new.F... -v_psi_write.F:101:26: +psi_dmatrix.F:338:20: - 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: + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 +...... + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: - 100 | call iwrite(6,version,1) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 ...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_history.F... + 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -24859,105 +24820,70 @@ 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_write_filename.F... -psi_write_filename.F:92:26: +psi_write.F:105:26: - 91 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 - 92 | call iwrite(6,nfft,3) + 105 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:95:26: +psi_write.F:108:26: - 91 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 ...... - 95 | call iwrite(6,ne,2) + 108 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:243:26: +psi_write.F:264:26: - 91 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 ...... - 243 | call iwrite(6,nfft,3) + 264 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write_filename.F:246:26: +psi_write.F:267:26: - 91 | call iwrite(6,version,1) + 104 | call iwrite(6,version,1) | 2 ...... - 246 | call iwrite(6,ne,2) + 267 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_read_filename.F... -Compiling polarizability.F... -Compiling berry_phase_pol.F... -Compiling rho_symmetrizer.F... -psi_read_filename.F:76:22: - - 75 | call iread(5,version,1) - | 2 - 76 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:79:22: - - 75 | call iread(5,version,1) - | 2 -...... - 79 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:87:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 86 | msglen = 3 - 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:93:56: - - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 -...... - 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:235:25: +psi_write.F:425:26: - 75 | call iread(5,version,1) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 235 | call iread(5,nfft,3) - | 1 + 425 | call iwrite(6,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:238:25: +psi_write.F:428:26: - 75 | call iread(5,version,1) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 238 | call iread(5,ne,2) - | 1 + 428 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:259:56: +psi_write.F:583:26: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 + 583 | call iwrite(6,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_read_filename.F:265:56: +psi_write.F:586:26: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 + 586 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rho_symmetrizer.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -25437,6 +25363,16 @@ 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... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -25453,16 +25389,6 @@ 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling blyp.f... -Compiling b3lyp.F... -Compiling bnl2007_x.F... -Compiling hsepbe.F... -Compiling beef_gga.f... -Compiling pw92c.f... -Compiling vs98.f... -Compiling tpss03.f... -Compiling scan.f... -Compiling r2scan.f... Compiling pw91c.f... Compiling pbe96x.f... Compiling pbe96c.f... @@ -26333,11 +26259,11 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in Grsm_list Compiling pspw_Grsm_list.F... +Compiling pspw_lmbfgs.F... Compiling pspw_lmbfgs2.F... Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... -Compiling pspw_lmbfgs.F... pspw_diis.F:78:26: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) @@ -26354,22 +26280,46 @@ 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: +pspw_lmbfgs2.F:83:32: + + 59 | call yscal(ngras,(-1.0d0),g,1) + | 2 +...... + 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:85:40: 26 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs3.F:93:25: +pspw_lmbfgs2.F:97:25: - 86 | > dbl_mb(ss(1)), + 91 | > dbl_mb(ss(1)), | 2 ...... - 93 | > s, + 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs2.F:102:35: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:102:51: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -26410,46 +26360,22 @@ 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_lmbfgs2.F:83:32: - - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 -...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:85:40: +pspw_lmbfgs3.F:80:40: 26 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... - 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:97:25: +pspw_lmbfgs3.F:93:25: - 91 | > dbl_mb(ss(1)), + 86 | > dbl_mb(ss(1)), | 2 ...... - 97 | > s, + 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:102:51: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) @@ -26557,8 +26483,18 @@ Compiling HGH_nonlocal.F... Compiling Tesseral.F... Compiling kbppv3.F... -Compiling setup_kbpp.f... Compiling kbppv3-stress.F... +Compiling setup_kbpp.f... +Compiling kbpp_ray.F... +Compiling integrate_kbppv3.f... +Compiling integrate_kbppv3_new.f... +Compiling integrate_kbppv3_ray.f... +Compiling integrate_stress.F... +Compiling integrate_stress_new.F... +Compiling integrate_stress_ray.F... +Compiling aorbs_formatter.F... +Compiling kbpp_orb.F... +Compiling integrate_kbpp_orb.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -26567,110 +26503,6 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -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) -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) - | 2 -...... - 430 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:431:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 431 | 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:448:41: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 448 | 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) -pawppv1.F:450:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 450 | 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:461:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 461 | call dwrite(2,core_kin_energy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:462:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 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) -pawppv1.F:467:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 467 | call dwrite(2,log_amesh,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:468:23: - - 427 | call dwrite(2,unita,9) - | 2 -...... - 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) kbppv3.F:110:48: 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26822,15 +26654,6 @@ 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling 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... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -26862,36 +26685,113 @@ 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_kbpp_orb.F... -Compiling integrate_pawppv1.F... -Compiling integrate_paw_ray.F... -Compiling kbppv3d.F... -Compiling kbppv3d_stress.F... -kbppv3d_stress.F:102:27: - - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 101 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 102 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -kbppv3d_stress.F:106:27: +pawppv1.F:117:48: - 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 ...... - 106 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 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) -kbppv3d_stress.F:321:23: +pawppv1.F:426:23: - 320 | call iwrite(2,version,1) + 424 | call iwrite(2,psp_type,1) | 2 - 321 | 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) -Compiling integrate_kbppv3d.f... -Compiling integrate_d_stress.F... +pawppv1.F:430:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 430 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:431:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 431 | 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:448:41: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 448 | 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) +pawppv1.F:450:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 450 | 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:461:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 461 | call dwrite(2,core_kin_energy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:462:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 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) +pawppv1.F:467:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 467 | call dwrite(2,log_amesh,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pawppv1.F:468:23: + + 427 | call dwrite(2,unita,9) + | 2 +...... + 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 integrate_pawppv1.F... +Compiling integrate_paw_ray.F... +Compiling kbppv3d.F... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -26932,9 +26832,38 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... +Compiling integrate_d_stress.F... +kbppv3d_stress.F:102:27: + + 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 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_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) @@ -26991,8 +26920,7 @@ 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... -Compiling integrate_kbppv3e.f... +Compiling integrate_kbppv3e_ray.f... kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -27016,8 +26944,6 @@ 342 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... Compiling integrate_e_stress.F... Compiling integrate_e_stress_new.F... Compiling integrate_e_stress_ray.F... @@ -27030,144 +26956,53 @@ 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 wvfnc_reformat.F... Compiling wvfnc_convert_restricted.F... Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... -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_ionize.F:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: - - 83 | call iread(5,version,1) - | 2 -...... - 87 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: - - 101 | call iwrite(6,version,1) - | 2 - 102 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: - - 101 | call iwrite(6,version,1) - | 2 -...... - 105 | call iwrite(6,nne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:128:23: - - 85 | call dread(5,unita,9) - | 2 -...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:134:26: - - 103 | call dwrite(6,unita,9) - | 2 -...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 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 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... +v_wvfnc_new.F:60:20: - 89 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,ngrid,3) + 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_init.F:93:20: +v_wvfnc_new.F:63:20: - 89 | call iwrite(6,version,1) + 59 | call iwrite(6,version,1) | 2 ...... - 93 | call iwrite(6,ne,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_init.F:103:22: +v_wvfnc_new.F:73:22: - 91 | call dwrite(6,unita,9) + 61 | call dwrite(6,unita,9) | 2 ...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + 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_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: +v_wvfnc_init_input.F:154:35: - 170 | call dwrite(6,unita,9) - | 2 + 144 | > mt_int,1,nup)) + | 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) + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) @@ -27192,50 +27027,50 @@ 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -wvfnc_expander.F:63:19: +wvfnc_convert_restricted.F:60:19: - 62 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 - 63 | call iread(5,ngrid,3) + 60 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:66:19: +wvfnc_convert_restricted.F:63:19: - 62 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 ...... - 66 | call iread(5,ne,2) + 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:76:20: +wvfnc_convert_restricted.F:78:20: - 75 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,3) + 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: +wvfnc_convert_restricted.F:81:20: - 75 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 79 | call iwrite(6,ne,2) + 81 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: +wvfnc_convert_restricted.F:102:23: - 64 | call dread(5,unita,9) + 61 | call dread(5,unita,9) | 2 ...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: +wvfnc_convert_restricted.F:105:24: - 77 | call dwrite(6,unita,9) + 79 | call dwrite(6,unita,9) | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + 105 | 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_reformat.F:67:19: @@ -27245,11 +27080,20 @@ 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_convert_restricted.F:60:19: +wvfnc_convert_restricted.F:115:19: 59 | call iread(5,version,1) | 2 - 60 | call iread(5,ngrid,3) +...... + 115 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_convert_restricted.F:118:19: + + 59 | call iread(5,version,1) + | 2 +...... + 118 | 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:70:19: @@ -27291,61 +27135,91 @@ 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:63:19: +wvfnc_ionize.F:84:19: - 59 | call iread(5,version,1) + 83 | call iread(5,version,1) + | 2 + 84 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:87:19: + + 83 | call iread(5,version,1) | 2 ...... - 63 | call iread(5,ne,2) + 87 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:78:20: +wvfnc_ionize.F:102:20: - 77 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 - 78 | call iwrite(6,ngrid,3) + 102 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:81:20: +wvfnc_ionize.F:105:20: - 77 | call iwrite(6,version,1) + 101 | call iwrite(6,version,1) | 2 ...... - 81 | call iwrite(6,nne,2) + 105 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:102:23: +wvfnc_ionize.F:128:23: - 61 | call dread(5,unita,9) + 85 | call dread(5,unita,9) | 2 ...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:105:24: +wvfnc_ionize.F:134:26: - 79 | call dwrite(6,unita,9) - | 2 + 103 | call dwrite(6,unita,9) + | 2 ...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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_convert_restricted.F:115:19: +v_wvfnc_init.F:46:59: - 59 | call iread(5,version,1) - | 2 + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 115 | call iread(5,ngrid,3) - | 1 + 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) -wvfnc_convert_restricted.F:118:19: +v_wvfnc_init.F:93:20: - 59 | call iread(5,version,1) - | 2 + 89 | call iwrite(6,version,1) + | 2 ...... - 118 | call iread(5,ne,2) - | 1 + 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)). +pspw_wannier_input.F:104:60: + + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 2 +...... + 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). wvfnc_init.F:56:57: 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) @@ -27471,6 +27345,21 @@ 339 | call iread(3,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:63:19: + + 62 | call iread(5,version,1) + | 2 + 63 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:66:19: + + 62 | call iread(5,version,1) + | 2 +...... + 66 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:404:19: 162 | call iread(5,version,1) @@ -27479,6 +27368,21 @@ 404 | call iread(4,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:76:20: + + 75 | call iwrite(6,version,1) + | 2 + 76 | call iwrite(6,dngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:79:20: + + 75 | call iwrite(6,version,1) + | 2 +...... + 79 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:407:19: 162 | call iread(5,version,1) @@ -27487,47 +27391,69 @@ 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_new.F... -Compiling pspw_wannier_input.F... -v_wvfnc_new.F:60:20: +wvfnc_expander.F:109:23: - 59 | call iwrite(6,version,1) + 64 | call dread(5,unita,9) + | 2 +...... + 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_expander.F:116:24: + + 77 | call dwrite(6,unita,9) + | 2 +...... + 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_new.F:169:20: + + 168 | call iwrite(6,version,1) | 2 - 60 | 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_new.F:63:20: +wvfnc_new.F:172:20: - 59 | call iwrite(6,version,1) + 168 | call iwrite(6,version,1) | 2 ...... - 63 | 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_new.F:73:22: +wvfnc_new.F:199:26: - 61 | call dwrite(6,unita,9) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 73 | 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)). -Compiling pspw_wannier.F... -Compiling silvestrelli_minimize.F... -pspw_wannier_input.F:104:60: +wvfnc_new.F:297:30: - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling silvestrelli_overlap.F... -Compiling pspw_wannier_old.F... -Compiling silvestrelli_overlap_old.F... -Compiling silvestrelli_minimize_old.F... -Compiling pspw_wannier2.F... -Compiling pspw_translate.F... + 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) pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -27546,8 +27472,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling expand_cell.F... 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) @@ -27594,6 +27518,16 @@ 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)). +expand_cell.F:51:44: + + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 +...... + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling band_reformat_c_wvfnc.F... +Compiling makenodefunctions.F... makenodefunctions.F:113:72: 113 | call psi_derivative_f(itype,gx,gy,gz,psir) @@ -27615,14 +27549,6 @@ 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)). -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -27747,12 +27673,35 @@ Compiling psi_lmbda.f... Compiling psi_lmbda_sic.f... Compiling psi_lmbda_paw.f... +Compiling psi_lmbda3.f... Compiling psi_lmbda2.f... +Compiling psi_lmbda_omp.F... cpsdv5.F:790:2: 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] +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, + | 2 +...... + 179 | > psi1(1,n1(ms)),2*npack1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psi_lmbda3.f:182:20: + + 129 | > tmp(sa1),n) + | 2 +...... + 182 | > psi2(1,n1(ms)),2*npack1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsd_input.F:136:54: 116 | > geometry_optimize) @@ -27785,7 +27734,38 @@ 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 psi_lmbda3.f... +runsocket.F:100:42: + + 72 | call nwpw_talker_read(sock,msg,12) + | 2 +...... + 100 | call nwpw_talker_read(sock,unita,9*8) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +runsocket.F:148:43: + + 94 | call nwpw_talker_write(sock,statebuffer,12) + | 2 +...... + 148 | call nwpw_talker_write(sock,energy,8) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +inner_loop.F:477:27: + + 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 2 +...... + 477 | > dcpl_mb(tmp1(1)), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +inner_loop.F:538:30: + + 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + | 2 +...... + 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -27802,26 +27782,14 @@ 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling psi_lmbda_omp.F... -Compiling fei_output.F... -Compiling dipole_motion.F... -psi_lmbda3.f:179:20: - - 126 | > tmp(s21),n, - | 2 -...... - 179 | > psi1(1,n1(ms)),2*npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_lmbda3.f:182:20: +pspw_et.F:1594:41: - 129 | > tmp(sa1),n) - | 2 + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 2 ...... - 182 | > psi2(1,n1(ms)),2*npack1) - | 1 + 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling pspw_et.F... cpsdv5.F:995:19: 230 | call ycopy(60,0.0d0,0,E,1) @@ -27838,48 +27806,6 @@ 996 | > dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling runsocket.F... -Compiling inner_loop.F... -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)). -runsocket.F:100:42: - - 72 | call nwpw_talker_read(sock,msg,12) - | 2 -...... - 100 | call nwpw_talker_read(sock,unita,9*8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -runsocket.F:148:43: - - 94 | call nwpw_talker_write(sock,statebuffer,12) - | 2 -...... - 148 | call nwpw_talker_write(sock,energy,8) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -inner_loop.F:477:27: - - 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) - | 2 -...... - 477 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:538:30: - - 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). 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 @@ -27891,10 +27817,20 @@ Compiling pspw_bq_gradient.F... Compiling pspw_stress.F... Compiling cgsdv5.F... -Compiling cgoptimize1.F... Compiling cgmontecarlov1.F... +Compiling cgoptimize1.F... Compiling cgmdv5.F... Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... +Compiling cgsd_energy.F... +Compiling cgsd_excited.F... +Compiling cgsd_oep_eigenvalues.F... +Compiling cgminimize.F... +Compiling cgminimize2.F... +Compiling cgminimizeABC.F... +Compiling bfgsminimize.F... +Compiling bfgsminimize2.F... +Compiling bfgsminimize3.F... pspw_energy.F:65:51: 49 | > runme)) @@ -27911,6 +27847,7 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/REAL(8)). +Compiling bfgsminimizeABC.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -27919,49 +27856,40 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling cgsd_noit_energy.F... -Compiling cgsd_energy.F... -Compiling cgsd_excited.F... -cgmontecarlov1.F:769:27: - - 197 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1056:25: +Compiling bybminimize0.F... +cgsdv5.F:709:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1056 | > 3,dipole) + 709 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: +cgsdv5.F:712:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1059 | > 3,cdipole) + 712 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: +cgsdv5.F:724:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1069 | > 9,stress) + 724 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: +cgsdv5.F:727:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1072 | > 6,lstress) + 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling bybminimize.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -27994,6 +27922,7 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling bybminimize2.F... mmmdv1.F:719:25: 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -28018,38 +27947,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:709:25: - - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 709 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:712:25: - - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 712 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:724:25: - - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 724 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:727:25: - - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 727 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -28082,7 +27979,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_oep_eigenvalues.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -28107,18 +28003,48 @@ 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 cgminimize.F... -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... +cgmontecarlov1.F:769:27: + + 197 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1056:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1056 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1059:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1059 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1069:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1069 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1072:25: + + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1072 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling md_energy.F... Compiling kp_structure.F... Compiling pspw_director.F... @@ -28240,6 +28166,22 @@ 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +cell_optimize.F:44:32: + + 36 | > mt_int,1,optimize_strategy) + | 2 +...... + 44 | > mt_int,6,optimize_lattice) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cell_optimize.F:48:32: + + 36 | > mt_int,1,optimize_strategy) + | 2 +...... + 48 | > mt_dbl,6,lattice_tolerances) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -28296,22 +28238,6 @@ 798 | call ycopy(6,all_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize.F:44:32: - - 36 | > mt_int,1,optimize_strategy) - | 2 -...... - 44 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize.F:48:32: - - 36 | > mt_int,1,optimize_strategy) - | 2 -...... - 48 | > 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/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a cell_optimize_input.o cell_optimize.o update_unitcell.o pspw_stress_numerical.o pspw_force_numerical.o force_fd.o stress_fd.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a @@ -28319,8 +28245,8 @@ Making all in pspw_LJ Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... -Compiling pspw_springs.F... Compiling pspw_2qmmm.F... +Compiling pspw_springs.F... pspw_qmmm_input.F:170:47: 139 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_dbl,2,se) @@ -28448,8 +28374,8 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a pspw_qmmm_input.o pspw_qmmm.o pspw_2qmmm.o pspw_springs.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in charge -Compiling pspw_efield.F... Compiling pspw_charge.F... +Compiling pspw_efield.F... pspw_efield.F:31:59: 27 | if (.not.btdb_get(rtdb,'nwpw:efield',mt_log,1,efield_on)) @@ -28589,8 +28515,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpspw.a Making all in dplot Compiling pspw_dplot_input.F... -Compiling pspw_dplot_iteration.F... Compiling pspw_dplot.F... +Compiling pspw_dplot_iteration.F... Compiling ELF.F... Compiling Ursenbach_smoother.F... pspw_dplot_input.F:291:42: @@ -28720,7 +28646,9 @@ Compiling lcao_generate_vhxcmatrix.F... Compiling lcao_init_dn.F... Compiling lcao_new_dn.F... +Compiling lcao_write_psi.F... Compiling lcao_make_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))) @@ -28729,22 +28657,6 @@ 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)). -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_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -28777,8 +28689,22 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_write_psi.F... -Compiling lcaov1.F... +lcao_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) @@ -28834,8 +28760,8 @@ Compiling chkerr.F... Compiling double_factorial.f... Compiling bessel_transform.F... -Compiling paw_spher_grid.F... Compiling paw_gauss_weights.F... +Compiling paw_spher_grid.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] @@ -29030,8 +28956,8 @@ 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_gamma_function.F... Compiling paw_double_factorial.F... +Compiling paw_gamma_function.F... Compiling paw_hypergeom1F1.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 @@ -29075,9 +29001,9 @@ 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 @@ -29585,142 +29511,150 @@ Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... Compiling paw_output.F... -paw_inner_loop_md.F:331:32: +paw_inner_loop.F:327:32: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:331:40: +paw_inner_loop.F:327:40: - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) | 2 ...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:356:44: +paw_inner_loop.F:345:44: - 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) + 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... - 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) + 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:403:28: +paw_inner_loop.F:392:28: - 386 | > dn_cmp_smooth, + 375 | > dn_cmp_smooth, | 2 ...... - 403 | > dcpl_mb(vh(1)), + 392 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:420:32: +paw_inner_loop.F:409:32: - 308 | call Pack_c_unpack(1,psi_r(1,n)) + 304 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... - 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:421:32: +paw_inner_loop.F:410:32: - 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) + 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... - 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:422:35: +paw_inner_loop.F:411:35: - 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) + 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... - 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) + 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop_md.F:722:23: +paw_inner_loop.F:603:41: - 387 | > dcpl_mb(dng(1)), + 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 + | 2 +...... + 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +paw_inner_loop.F:675:25: + + 376 | > dcpl_mb(dng(1)), | 2 ...... - 722 | > dn_cmp_smooth, - | 1 + 675 | > dn_cmp_smooth, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:327:32: +paw_inner_loop_md.F:331:32: - 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) | 2 ...... - 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:327:40: +paw_inner_loop_md.F:331:40: - 293 | call ycopy(2*npack1*nemax,psi2,1,psi1,1) + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) | 2 ...... - 327 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:345:44: +paw_inner_loop_md.F:356:44: - 303 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) + 307 | call Pack_c_Copy(1,psi1(1,n),psi_r(1,n)) | 2 ...... - 345 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) + 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:392:28: +paw_inner_loop_md.F:403:28: - 375 | > dn_cmp_smooth, + 386 | > dn_cmp_smooth, | 2 ...... - 392 | > dcpl_mb(vh(1)), + 403 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:409:32: +paw_inner_loop_md.F:420:32: - 304 | call Pack_c_unpack(1,psi_r(1,n)) + 308 | call Pack_c_unpack(1,psi_r(1,n)) | 2 ...... - 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) + 420 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:410:32: +paw_inner_loop_md.F:421:32: - 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) + 309 | call D3dB_cr_fft3b(1,psi_r(1,n)) | 2 ...... - 410 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) + 421 | call D3dB_cr_fft3b(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:411:35: +paw_inner_loop_md.F:422:35: - 306 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) + 310 | call D3dB_r_Zero_Ends(1,psi_r(1,n)) | 2 ...... - 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) + 422 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:603:41: +paw_inner_loop_md.F:722:23: - 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 - | 2 + 387 | > dcpl_mb(dng(1)), + | 2 ...... - 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) - | 1 + 722 | > dn_cmp_smooth, + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:675:25: +paw_sd.F:903:40: - 376 | > dcpl_mb(dng(1)), - | 2 + 331 | call ycopy(20,0.0d0,0,E,1) + | 2 ...... - 675 | > dn_cmp_smooth, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). + 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) @@ -29737,14 +29671,6 @@ 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_sd.F:903:40: - - 331 | call ycopy(20,0.0d0,0,E,1) - | 2 -...... - 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a paw_sd.o paw_cpmd.o paw_inner_loop.o paw_inner_loop_md.o psi_marat_write.o paw_output.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpaw.a @@ -29757,8 +29683,8 @@ Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... -Compiling paw_sdminimize.F... Compiling paw_nominimize.F... +Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: @@ -29784,6 +29710,22 @@ 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)) @@ -29840,22 +29782,6 @@ 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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 @@ -29905,30 +29831,11 @@ Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... Compiling c_bfgsminimizeABC.F... -band_minimizer.F:648:25: - - 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) - | 2 -...... - 648 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -band_minimizer.F:658:25: - - 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) - | 2 -...... - 658 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -band_minimizer.F:661:25: - - 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) - | 2 -...... - 661 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling c_bybminimize0.F... +Compiling c_bybminimize.F... +Compiling c_bybminimize2.F... +Compiling c_sdminimize.F... +Compiling c_nominimize.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -29937,11 +29844,6 @@ 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) -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, @@ -29958,6 +29860,30 @@ 319 | > dcpl_mb(rho_junk(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +band_minimizer.F:648:25: + + 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) + | 2 +...... + 648 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +band_minimizer.F:658:25: + + 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) + | 2 +...... + 658 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +band_minimizer.F:661:25: + + 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) + | 2 +...... + 661 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a 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 @@ -30126,40 +30052,19 @@ Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... -Compiling integrate_kbpp_band_ray.F... Compiling kbpp_band_ray.F... +Compiling integrate_kbpp_band_ray.F... Compiling integrate_kbpp_band_local_new.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_nonlocal_new.F... +Compiling kbpp_band_stress.F... +Compiling cpsp_stress_formatter_auto.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... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -30199,11 +30104,37 @@ 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_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... +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_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -30227,15 +30158,11 @@ 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_band_stress_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... Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -30285,7 +30212,55 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling integrate_kbpp_e_band_nonlocal.F... -Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_nonlocal_new.F... +kbpp_e_band.F:125:48: + + 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 125 | 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_e_band.F:126:49: + + 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:386:23: + + 384 | call iwrite(2,psp_type,1) + | 2 + 385 | call iwrite(2,version,1) + 386 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:389:23: + + 387 | call dwrite(2,unita,9) + | 2 + 388 | call cwrite(2,atom,2) + 389 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:390:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 390 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:405:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 405 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -30349,59 +30324,14 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling integrate_kbpp_e_band_nonlocal_new.F... -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | 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_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbpp_e_band_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... +Compiling integrate_kbpp_e_band_stress_nonlocal.F... kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -30425,10 +30355,6 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_e_band_stress_local.F... -Compiling integrate_kbpp_e_band_stress_local_new.F... -Compiling integrate_kbpp_e_band_stress_ray.F... -Compiling integrate_kbpp_e_band_stress_nonlocal.F... 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 ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a cpsp_formatter_auto.o borbs_formatter.o kbpp_band.o kbpp_band_orb.o setup_kbpp_band.o integrate_kbpp_band_local.o integrate_kbpp_band_nonlocal.o integrate_kbpp_band_orb.o kbpp_band_ray.o integrate_kbpp_band_ray.o integrate_kbpp_band_local_new.o integrate_kbpp_band_nonlocal_new.o cpsp_stress_formatter_auto.o kbpp_band_stress.o integrate_kbpp_band_stress_local.o integrate_kbpp_band_stress_nonlocal.o integrate_kbpp_band_stress_ray.o integrate_kbpp_band_stress_local_new.o integrate_kbpp_band_stress_nonlocal_new.o HGH_band_local.o HGH_band_nonlocal.o Tesseral_band.o Spherical_band.o hghpp_band.o rkbpp_band.o kbpp_e_band.o integrate_kbpp_e_band_nonlocal.o integrate_kbpp_e_band_nonlocal_new.o integrate_kbpp_e_band_local.o integrate_kbpp_e_band_local_new.o integrate_kbpp_e_band_ray.o kbpp_e_band_stress.o integrate_kbpp_e_band_stress_local.o integrate_kbpp_e_band_stress_local_new.o integrate_kbpp_e_band_stress_ray.o integrate_kbpp_e_band_stress_nonlocal.o integrate_kbpp_e_band_stress_nonlocal_new.o @@ -30555,13 +30481,6 @@ 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_adjust.F:169:19: - - 168 | call iread(5,version,1) - | 2 - 169 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_new.F:307:30: 189 | call dwrite(6,unita,9) @@ -30570,6 +30489,21 @@ 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) + | 2 + 169 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:172:19: 168 | call iread(5,version,1) @@ -30593,14 +30527,6 @@ 182 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F: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:227:22: 168 | call iread(5,version,1) @@ -31215,6 +31141,14 @@ Compiling c_check.F... Compiling cpsi_read.F... Compiling cpsi_write.F... +Compiling crho_read.F... +Compiling crho_write.F... +Compiling cpsi_new.F... +Compiling v_cpsi_new.F... +Compiling v_cpsi_read.F... +Compiling v_cpsi_write.F... +Compiling c_rho_symmetrizer.F... +Compiling cpsi_printeigall.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -31225,85 +31159,82 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -cpsi_write.F:108:26: +crho_read.F:87:25: - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 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:117:26: +crho_read.F:110:56: - 107 | call iwrite(6,version,1) - | 2 + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 ...... - 117 | call iwrite(6,ne,2) - | 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:310:26: +crho_write.F:90:26: - 107 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 -...... - 310 | call iwrite(6,nfft,3) + 90 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: +v_cpsi_write.F:92:23: - 107 | call iwrite(6,version,1) - | 2 -...... - 319 | call iwrite(6,ne,2) - | 1 + 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) -cpsi_write.F:449:23: +v_cpsi_write.F:101:23: - 107 | call iwrite(6,version,1) - | 2 + 91 | call iwrite(6,version,1) + | 2 ...... - 449 | call iwrite(6,nfft,3) + 101 | 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:458:23: +v_cpsi_read.F:90:22: - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 + 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) -cpsi_write.F:462:24: +v_cpsi_read.F:93:22: - 107 | call iwrite(6,version,1) - | 2 + 89 | call iread(5,version,1) + | 2 ...... - 462 | call iwrite(37,nfft,3) - | 1 + 93 | call iread(5,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: +v_cpsi_read.F:103:49: - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 + 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) -cpsi_write.F:589:23: +v_cpsi_read.F:109:49: - 107 | call iwrite(6,version,1) - | 2 + 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 ...... - 589 | call iwrite(6,nfft,3) - | 1 + 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) -cpsi_write.F:598:23: +v_cpsi_read.F:203:50: - 107 | call iwrite(6,version,1) - | 2 + 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(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) + 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)). cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -31407,7 +31338,6 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling crho_read.F... BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -31424,24 +31354,117 @@ 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)). -crho_read.F:87:25: +cpsi_write.F:108:26: - 86 | call iread(5,version,1) - | 2 - 87 | call iread(5,nfft,3) - | 1 + 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) -crho_read.F:110:56: +cpsi_write.F:117:26: - 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 + 107 | call iwrite(6,version,1) + | 2 ...... - 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 + 117 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling crho_write.F... -Compiling cpsi_new.F... -Compiling v_cpsi_new.F... +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) +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)). cpsi_KS.F:3326:33: 3324 | > dcpl_mb(r1(1))) @@ -31508,13 +31531,6 @@ 1622 | > dbl_mb(psi1_shift+(i-1)*nshift)) | 1 Warning: Type mismatch in argument 'horb' at (1); passed REAL(8) to COMPLEX(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) cpsi_KS.F:1202:24: 1202 | > tau_t) @@ -31548,38 +31564,6 @@ 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) -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 @@ -31590,64 +31574,6 @@ 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag | ^ note: 'denergy' was declared here -Compiling v_cpsi_read.F... -Compiling v_cpsi_write.F... -Compiling c_rho_symmetrizer.F... -v_cpsi_read.F:90:22: - - 89 | call iread(5,version,1) - | 2 - 90 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:93:22: - - 89 | call iread(5,version,1) - | 2 -...... - 93 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:103:49: - - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 102 | msglen = 3 - 103 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:109:49: - - 101 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 109 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_read.F:203:50: - - 185 | call cpsi_data_add(psi0_tag,nbq,q,dcpl_mb(tmp2(1))) - | 2 -...... - 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling cpsi_printeigall.F... -v_cpsi_write.F:92:23: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_write.F:101:23: - - 91 | call iwrite(6,version,1) - | 2 -...... - 101 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -31915,8 +31841,8 @@ ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libband.a Making all in dplot Compiling band_dplot_input.F... -Compiling band_dplot_iteration.F... Compiling band_dplot.F... +Compiling band_dplot_iteration.F... band_dplot_input.F:304:42: 82 | value = rtdb_put(rtdb,'band_dplot:count',mt_int,1,count) @@ -32103,6 +32029,21 @@ Compiling chi_write.F... Compiling chi_new.F... Compiling chi_expander.F... +chi_write.F:86:23: + + 85 | call iwrite(6,version,1) + | 2 + 86 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_write.F:89:23: + + 85 | call iwrite(6,version,1) + | 2 +...... + 89 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:60:19: 59 | call iread(5,version,1) @@ -32118,13 +32059,6 @@ 63 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_write.F:86:23: - - 85 | call iwrite(6,version,1) - | 2 - 86 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:72:20: 71 | call iwrite(6,version,1) @@ -32132,14 +32066,6 @@ 72 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -chi_write.F:89:23: - - 85 | call iwrite(6,version,1) - | 2 -...... - 89 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:75:20: 71 | call iwrite(6,version,1) @@ -32278,18 +32204,23 @@ Compiling scfftb.F... Compiling dcfftf.F... Compiling scfftf.F... -Compiling scffti.F... Compiling dcffti.F... +Compiling scffti.F... Compiling dcftb1.F... Compiling scftb1.F... Compiling dcftf1.F... Compiling scftf1.F... Compiling dcfti1.F... +Compiling dpssb.F... Compiling scfti1.F... Compiling spssb.F... -Compiling dpssb2.F... Compiling spssb2.F... -Compiling dpssb.F... +Compiling dpssb3.F... +Compiling dpssb2.F... +Compiling spssb3.F... +Compiling dpssb4.F... +Compiling spssb4.F... +Compiling dpssb5.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -32306,7 +32237,6 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssb3.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -32339,126 +32269,124 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssb3.F... -Compiling dpssb4.F... -Compiling spssb4.F... -Compiling dpssb5.F... -dpssb4.F:51:43: +dpssb5.F:81:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 + 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:52:41: +dpssb5.F:82:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 + 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:53:43: +dpssb5.F:83:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 + 83 | 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) -dpssb4.F:54:41: +dpssb5.F:84:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 + 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:55:43: +dpssb5.F:85:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 + 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:56:41: +dpssb5.F:86:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 + 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssb5.F... -dpssb5.F:81:43: +dpssb5.F:87:43: 54 | do 103 i=2,ido,2 | 2 ...... - 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:82:41: +dpssb5.F:88:41: 54 | do 103 i=2,ido,2 | 2 ...... - 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:83:43: +Compiling spssb5.F... +dpssb4.F:51:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 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) -dpssb5.F:84:41: +dpssb4.F:52:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:85:43: +dpssb4.F:53:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 + 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:86:41: +dpssb4.F:54:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 + 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:87:43: +dpssb4.F:55:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 + 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) -dpssb5.F:88:41: +dpssb4.F:56:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 + 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 dpssf.F... -Compiling spssf.F... Compiling dpssf2.F... +Compiling spssf.F... +Compiling spssf2.F... +Compiling dpssf3.F... dpssf2.F:25:41: 20 | do 103 i=2,ido,2 @@ -32475,8 +32403,6 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssf2.F... -Compiling dpssf3.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -32512,124 +32438,124 @@ Compiling spssf3.F... Compiling dpssf4.F... Compiling spssf4.F... -dpssf4.F:51:43: +Compiling dpssf5.F... +Compiling spssf5.F... +Compiling srfftb.F... +Compiling drfftb.F... +Compiling drfftf.F... +dpssf5.F:76:43: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 + 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:52:41: +dpssf5.F:77:41: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 + 77 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:53:43: +dpssf5.F:78:43: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 + 78 | 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) -dpssf4.F:54:41: +dpssf5.F:79:41: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 + 79 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:55:43: +dpssf5.F:80:43: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 + 80 | ch(i-1,k,4) = wa3(i-1)*dr4+wa3(i)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf4.F:56:41: +dpssf5.F:81:41: - 34 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 + 81 | ch(i,k,4) = wa3(i-1)*di4-wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dpssf5.F... -dpssf5.F:76:43: +dpssf5.F:82:43: 49 | do 103 i=2,ido,2 | 2 ...... - 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 + 82 | ch(i-1,k,5) = wa4(i-1)*dr5+wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:77:41: +dpssf5.F:83:41: 49 | do 103 i=2,ido,2 | 2 ...... - 77 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 + 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) -dpssf5.F:78:43: +Compiling srfftf.F... +dpssf4.F:51:43: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 78 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 + 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) -dpssf5.F:79:41: +dpssf4.F:52:41: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 79 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 + 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:80:43: +dpssf4.F:53:43: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 80 | ch(i-1,k,4) = wa3(i-1)*dr4+wa3(i)*di4 + 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:81:41: +dpssf4.F:54:41: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 81 | ch(i,k,4) = wa3(i-1)*di4-wa3(i)*dr4 + 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf5.F:82:43: +dpssf4.F:55:43: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 82 | ch(i-1,k,5) = wa4(i-1)*dr5+wa4(i)*di5 + 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) -dpssf5.F:83:41: +dpssf4.F:56:41: - 49 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 + 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 spssf5.F... -Compiling drfftb.F... -Compiling srfftb.F... -Compiling drfftf.F... -Compiling srfftf.F... Compiling drffti.F... Compiling srffti.F... Compiling drftb1.F... @@ -32640,6 +32566,8 @@ Compiling srfti1.F... Compiling dradb2.F... Compiling sradb2.F... +Compiling dradb3.F... +Compiling sradb3.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -32656,8 +32584,6 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb3.F... -Compiling sradb3.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -32692,6 +32618,8 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dradb4.F... Compiling sradb4.F... +Compiling dradb5.F... +Compiling sradb5.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -32740,9 +32668,6 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling dradb5.F... -Compiling sradb5.F... -Compiling dradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -32807,8 +32732,10 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradbg.F... Compiling sradbg.F... Compiling dradf2.F... +Compiling sradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -32824,8 +32751,9 @@ 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... +Compiling sradf3.F... +Compiling dradf4.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -32857,11 +32785,8 @@ 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) @@ -32972,6 +32897,7 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf5.F... Compiling dradfg.F... Compiling sradfg.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libpfft.lock @@ -32983,8 +32909,8 @@ Compiling drain.F... Compiling fillup.F... Compiling mapfil.F... -Compiling mapchk.F... Compiling prlst2.F... +Compiling mapchk.F... Compiling xstop.F... Compiling pairup.F... Compiling gexit.F... @@ -32992,14 +32918,14 @@ Compiling lstcnt.F... Compiling lstind.F... Compiling pfft.F... -Compiling prfft3.F... Compiling pfft3d.F... +Compiling prfft3.F... Compiling prfft.F... Compiling prffti.F... Compiling chk3d.F... Compiling mfftc1.F... -Compiling mcfftr.F... Compiling mfftr1.F... +Compiling mcfftr.F... Compiling mrfftr.F... Compiling pfft1i.F... Compiling pfft1.F... @@ -33027,11 +32953,11 @@ Compiling ana_bond.F... Compiling ana_chgdst.F... Compiling ana_data.F... -Compiling ana_diel.F... Compiling ana_define.F... +Compiling ana_diel.F... Compiling ana_esppt.F... -Compiling ana_groups.F... Compiling ana_finish.F... +Compiling ana_groups.F... Compiling ana_hbond.F... Compiling ana_index.F... Compiling ana_init.F... @@ -33039,9 +32965,24 @@ Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... -Compiling ana_rama.F... Compiling ana_rdhdr.F... +Compiling ana_rama.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... +ana_rdfram.F:194:29: + + 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -33057,28 +32998,11 @@ 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ana_rdfram.F... -Compiling ana_rdref.F... -ana_pltgrd.F:159:29: - - 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 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_rdtop.F... -ana_rdfram.F:194:29: - - 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling ana_report.F... -Compiling ana_rmsdev.F... -Compiling ana_rtdbin.F... -Compiling ana_select.F... +Compiling ana_tag.F... +Compiling ana_task.F... +Compiling ana_torsion.F... +Compiling ana_wtfram.F... +Compiling ana_wthdr.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -33087,11 +33011,14 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling ana_sizref.F... -Compiling ana_tag.F... -Compiling ana_task.F... -Compiling ana_torsion.F... -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)). ana_tag.F:124:29: 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) @@ -33099,6 +33026,11 @@ 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_wrtpdb.F... +Compiling ana_wrtxyz.F... +Compiling ana_xaver.F... +Compiling ana_covar.F... +Compiling analyz.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -33114,12 +33046,6 @@ 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling ana_wthdr.F... -Compiling ana_wrtpdb.F... -Compiling ana_wrtxyz.F... -Compiling ana_xaver.F... -Compiling ana_covar.F... -Compiling analyz.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libanalyze.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libanalyze.a ana_angle.o ana_atrad.o ana_bond.o ana_chgdst.o ana_data.o ana_define.o ana_diel.o ana_esppt.o ana_finish.o ana_groups.o ana_hbond.o ana_index.o ana_init.o ana_inirms.o ana_initx.o ana_input.o ana_pltgrd.o ana_rama.o ana_rdhdr.o ana_rdf.o ana_rdfram.o ana_rdref.o ana_rdtop.o ana_report.o ana_rmsdev.o ana_rtdbin.o ana_select.o ana_sizref.o ana_tag.o ana_task.o ana_torsion.o ana_wtfram.o ana_wthdr.o ana_wrtpdb.o ana_wrtxyz.o ana_xaver.o ana_covar.o analyz.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libanalyze.a @@ -33316,13 +33242,19 @@ Compiling cf_forcep.F... Compiling cf_hopping.F... Compiling cf_induce.F... +Compiling cf_list.F... Compiling cf_init.F... Compiling cf_main.F... -Compiling cf_list.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) @@ -33331,34 +33263,6 @@ 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling cf_grid.F... -cf_init.F:520:28: - - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 - 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) - 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -cf_init.F:267:28: - - 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -cf_init.F:335:28: - - 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) - | 1 -...... - 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling cf_rdtop.F... -Compiling cf_uhop.F... -Compiling pme_init.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -33375,8 +33279,6 @@ 472 | call ga_brdcst(mcf_69,iffld,numbi,0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling pme_fft.F... -Compiling pme_grid.F... pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) @@ -33409,6 +33311,30 @@ 486 | call ga_put(ga_flg,il,ih,jl+iflag,jl+iflag,icolr,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +cf_init.F:520:28: + + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 + 519 | call ga_brdcst(mcf_61,jpmf,4*numpmf*npmfa*lenint,0) + 520 | call ga_brdcst(mcf_62,rpmf,18*numpmf*lendbl,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +cf_init.F:267:28: + + 267 | call ga_brdcst(mcf_55,ndrs,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +...... + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +cf_init.F:335:28: + + 335 | call ga_brdcst(mcf_75,nbias,ma_sizeof(mt_int,1,mt_byte),0) + | 1 +...... + 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_main.F:3457:29: 2990 | call ga_brdcst(mrg_d47,itarget,ma_sizeof(mt_int,1,mt_byte),0) @@ -33552,78 +33478,6 @@ Making libraries in space Compiling sp_init.F... Compiling sp_main.F... -sp_main.F:3870:15: - - 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) - | 2 -...... - 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -sp_main.F:3397:7: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -sp_main.F:3397:23: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -sp_main.F:3254:51: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -sp_main.F:3254:69: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -sp_main.F:2895:7: - - 2880 | + isga(ndxda+1),msa) - | 2 -...... - 2895 | + xs(ndxda+1,1),msa) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -sp_main.F:2187:7: - - 2180 | + iwl(indexw,1),mwm,handle_iw) - | 2 -...... - 2187 | + xw(indexw,1,1),mwm,handle_w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -sp_main.F:706:43: - - 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) - | 2 -...... - 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -sp_main.F:1986:26: - - 1986 | call ga_igop(msp_23,nfold,1,'+') - | 1 -...... - 3585 | call ga_igop(msp_14,nlst,2*npp,'+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:4070:54: 4057 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) @@ -33719,6 +33573,78 @@ 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +sp_main.F:3870:15: + + 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) + | 2 +...... + 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +sp_main.F:3397:7: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +sp_main.F:3397:23: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +sp_main.F:3254:51: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +sp_main.F:3254:69: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +sp_main.F:2895:7: + + 2880 | + isga(ndxda+1),msa) + | 2 +...... + 2895 | + xs(ndxda+1,1),msa) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +sp_main.F:2187:7: + + 2180 | + iwl(indexw,1),mwm,handle_iw) + | 2 +...... + 2187 | + xw(indexw,1,1),mwm,handle_w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +sp_main.F:706:43: + + 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) + | 2 +...... + 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +sp_main.F:1986:26: + + 1986 | call ga_igop(msp_23,nfold,1,'+') + | 1 +...... + 3585 | call ga_igop(msp_14,nlst,2*npp,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libspace.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libspace.a sp_init.o sp_main.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libspace.a @@ -33735,14 +33661,6 @@ 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... @@ -33756,6 +33674,14 @@ Compiling pot2.F... Compiling rotmat.F... Compiling rotg.F... +drdy_input.F:113:55: + + 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) + | 2 +...... + 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). Compiling rotf.F... Compiling restor.F... Compiling drdy_nwc_get.F... @@ -33764,33 +33690,33 @@ Compiling setpth.F... Compiling diagf.F... Compiling pmlqsp.F... +Compiling mxlneq.F... Compiling pmclqa.F... Compiling path.F... -Compiling mxlneq.F... -Compiling pot1.F... Compiling path2.F... +Compiling pot1.F... Compiling euler.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 pmlqa.F... -Compiling rsp.F... Compiling dsdt.F... +Compiling rsp.F... Compiling pmcube.F... Compiling fdiag.F... Compiling potsp.F... Compiling projct.F... Compiling pythag.F... -Compiling sumout.F... +Compiling getstr.F... Compiling io.F... +Compiling sumout.F... Compiling wfiles.F... -Compiling getstr.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)) @@ -33878,14 +33804,24 @@ Compiling qmmm.F... Compiling task_qmmm_gradient.F... Compiling mm_interface.F... -Compiling qmmm_data.F... Compiling qmmm_link.F... +Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... -Compiling qmmm_main.F... Compiling qmmm_check_forces.F... +Compiling qmmm_main.F... Compiling qmmm_bq.F... +Compiling qmmm_esp.F... +Compiling qmmm_cons.F... +Compiling qmmm_geom.F... +Compiling qmmm_bq_data.F... +Compiling task_qmmm_optimize.F... +Compiling task_qmmm_dynamics.F... +Compiling qmmm_output.F... +Compiling mm_utils.F... +Compiling qmmm_input.F... +Compiling qmmm_pes.F... qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -33907,8 +33843,28 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) -Compiling qmmm_esp.F... -Compiling qmmm_cons.F... +qmmm_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) +Compiling qmmm_property.F... qmmm_bq.F:66:34: 42 | > mt_dbl,3*n,c)) @@ -33917,7 +33873,40 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling qmmm_geom.F... +task_qmmm_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: + + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(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)). +Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.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)). qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -33939,17 +33928,6 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling qmmm_bq_data.F... -Compiling task_qmmm_optimize.F... -qmmm_check_forces.F:100:56: - - 47 | > mt_int,1,nregion)) - | 2 -...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling task_qmmm_dynamics.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -33974,23 +33952,62 @@ 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_dynamics.F:110:28: +qmmm_check_forces.F:100:56: - 102 | > mt_int,1,nregion)) + 47 | > mt_int,1,nregion)) + | 2 +...... + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +task_qmmm_optimize.F:173:32: + + 166 | > mt_dbl,1,etol)) | 2 ...... - 110 | $ 1, oesp)) + 173 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +task_qmmm_optimize.F:687:28: + + 166 | > mt_dbl,1,etol)) + | 2 +...... + 687 | + 2,rb)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -task_qmmm_dynamics.F:44:57: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 ...... - 265 | + 1,r)) - | 2 + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +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)). -Compiling qmmm_output.F... +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)). task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -34007,8 +34024,6 @@ 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(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)) @@ -34025,45 +34040,6 @@ 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_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_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)) - | 2 -...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -34172,6 +34148,14 @@ 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_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)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -34182,11 +34166,27 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_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) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +task_qmmm_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)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -34207,6 +34207,14 @@ 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_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) qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -34227,72 +34235,14 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_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)). -Compiling task_qmmm_fep.F... -Compiling task_qmmm_abc.F... -task_qmmm_optimize.F:173:32: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 173 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -task_qmmm_optimize.F:687:28: +qmmm_cons.F:230:28: - 166 | > mt_dbl,1,etol)) - | 2 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 687 | + 2,rb)) + 230 | + mt_int,nr,int_mb(i_ires))) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:608:58: - - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -...... - 767 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -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) qmmm_geom.F:703:28: 703 | > 0, @@ -34327,30 +34277,6 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) -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)). mm_interface.F:2716:35: 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') @@ -34391,30 +34317,24 @@ Compiling qmd_init.F... Compiling qmd_driver.F... Compiling qmd_main.F... -Compiling task_qmd.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_geom_store.F... -Compiling qmd_start.F... Compiling qmd_thermostat.F... -Compiling qmd_nucl_dt2.F... -qmd_gradient.F:43:51: - - 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) - | 2 - 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) - 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_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)). +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... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34430,14 +34350,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmd_driver.F:135:55: - - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 -...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34453,6 +34365,14 @@ 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_gradient.F:43:51: + + 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) + | 2 + 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) + 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, @@ -34483,14 +34403,9 @@ 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] -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_sumno.F... +Compiling qmd_fix_momentum.F... +Compiling qmd_freeze_inactive.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34521,8 +34436,20 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_kinetic.F... -Compiling qmd_write_trj.F... +Compiling qmd_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... +qmd_driver.F:135:55: + + 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34538,26 +34465,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_write_rst.F... -qmd_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)). -Compiling qmd_ran1.F... -Compiling qmd_gasdev.F... -Compiling qmd_randomize.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34573,6 +34480,14 @@ 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_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, @@ -34618,6 +34533,16 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmd_tddft_enmo.F... +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, @@ -34633,6 +34558,7 @@ 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_namd_input.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34648,6 +34574,22 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +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, @@ -34663,6 +34605,7 @@ 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_set_den.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34678,6 +34621,9 @@ 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_coords_vels.F... +Compiling qmd_civecs_read.F... +Compiling qmd_property.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34693,11 +34639,30 @@ 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... -Compiling qmd_gamdev.F... -Compiling qmd_sumno.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_tdks_enmo.F:302:49: + + 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) + | 2 +...... + 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). +qmd_tdks_enmo.F:43:51: + + 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) + | 1 +...... + 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34708,13 +34673,11 @@ 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_fix_momentum.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_freeze_inactive.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34730,9 +34693,7 @@ 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_cavity.F... -Compiling qmd_energy.F... -Compiling qmd_coup.F... +Compiling qmd_ext.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34748,8 +34709,14 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_move_civecs.F... -Compiling qmd_elec_prop.F... +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, @@ -34780,20 +34747,6 @@ 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_tdks_enmo.F... -Compiling qmd_tddft_enmo.F... -Compiling qmd_namd_init.F... -Compiling qmd_namd_input.F... -Compiling qmd_set_den.F... -Compiling qmd_coords_vels.F... -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, @@ -34809,22 +34762,6 @@ 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_tdks_enmo.F:302:49: - - 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) - | 2 -...... - 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -qmd_tdks_enmo.F:43:51: - - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) - | 1 -...... - 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34930,15 +34867,14 @@ 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_input.F:46:52: +qmd_tddft_enmo.F:70:50: - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 + 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) + | 1 ...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling qmd_civecs_read.F... + 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34954,8 +34890,6 @@ 34 | common/qmd_thermostats/do_berendsen,tau, | 1 Warning: Padding of 4 bytes required before 'friction' in COMMON 'qmd_thermostats' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmd_property.F... -Compiling qmd_ext.F... qmd_common.fh:34:29: 34 | common/qmd_thermostats/do_berendsen,tau, @@ -34971,14 +34905,6 @@ 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, @@ -35047,11 +34973,14 @@ Compiling et_calc.F... Compiling et_calc_fmo.F... Compiling et_fmo_util.F... -Compiling et_det.F... Compiling et_input.F... +Compiling et_det.F... Compiling et_2e.F... Compiling et_movecs_read.F... Compiling et_vectors_inp.F... +Compiling et_fock.F... +Compiling et_dens_prod.F... +Compiling et_omega2_mult.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -35060,17 +34989,6 @@ 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)). -Compiling et_fock.F... -Compiling et_dens_prod.F... -Compiling et_omega2_mult.F... -et_calc.F:632:53: - - 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then - | 2 -...... - 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -35079,13 +34997,21 @@ 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 + | 2 +...... + 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). 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 ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libetrans.a Making libraries in tce -Compiling tce_init.F... Compiling tce_input.F... +Compiling tce_init.F... Compiling tce_energy.F... Compiling tce_energy_fragment.F... Making all in include @@ -35281,6 +35207,16 @@ 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 dratoga.F... +Compiling gatodra.F... tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35297,24 +35233,6 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling tce_tile.F... -Compiling tce_ao1e.F... -Compiling tce_ao2e.F... -Compiling tce_filename.F... -Compiling tce_mo1e.F... -Compiling createfile.F... -Compiling reconcilefile.F... -Compiling deletefile.F... -Compiling dratoga.F... -tce_tile.F:207:50: - - 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 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... @@ -35330,6 +35248,14 @@ Compiling tce_guess_t2.F... Compiling tce_zero.F... Compiling tce_print_x1.F... +tce_tile.F:207:50: + + 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 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 tce_print_x2.F... Compiling tce_residual_t1.F... Compiling tce_residual_t2.F... @@ -35352,6 +35278,9 @@ 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... +Making all in diis tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -35360,8 +35289,6 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_eom_tidy.F... -Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... @@ -35376,7 +35303,6 @@ Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... -Making all in diis Compiling tce_restricted.F... Compiling tce_hash.F... Compiling get_hash_block.F... @@ -35429,6 +35355,7 @@ Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... Compiling tce_fock_destroy.F... +Compiling tce_diis.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35446,8 +35373,8 @@ Compiling tce_create_x2.F... Compiling tce_create_x3.F... Compiling tce_create_x4.F... -Compiling tce_create_y2.F... Compiling tce_create_y1.F... +Compiling tce_create_y2.F... Compiling tce_create_y3.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... @@ -35456,14 +35383,20 @@ Compiling tce_clone_x4.F... Compiling tce_clone_y1.F... Compiling tce_clone_y2.F... +Compiling tce_diis_init.F... Compiling tce_clone_y3.F... Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... Compiling tce_t2_offset_new.F... Compiling tce_t3_offset_new.F... +Compiling tce_jacobi_t2.F... Compiling tce_t4_offset_new.F... Compiling tce_x1_offset_new.F... Compiling tce_x2_offset_new.F... +Compiling tce_jacobi_t3.F... Compiling tce_x3_offset_new.F... Compiling tce_x4_offset_new.F... Compiling tce_y1_offset_new.F... @@ -35471,22 +35404,29 @@ Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... +Compiling tce_jacobi_t4.F... +Compiling tce_jacobi_l1.F... Compiling tce_ccsdt_driver.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_l2.F... +Compiling tce_jacobi_l3.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_l4.F... Compiling tce_ccsdt_symm_polar.F... Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... Compiling tce_ao2e_new.F... Compiling tce_mo2e_new.F... Compiling tce_tile_new.F... @@ -35494,16 +35434,13 @@ 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_jacobi_x3.F... Compiling tce_ao2e_disk.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)). Compiling tce_mo2e_disk.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... +Compiling tce_mo2e_disk_2eorb.F... +Compiling tce_mo2e_incore_2eorb.F... tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -35544,30 +35481,36 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.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)). +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... +Compiling tce_jacobi_y4.F... Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_jacobi_t3a.F... Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_jacobi_x3a.F... Compiling tce_mo2e_offset_intorb_hybrid.F... Compiling tce_mo2e_2emet3.F... -Compiling tce_diis.F... Compiling tce_mo2e_2emet3_n5.F... +Compiling t2_2_y2.F... Compiling tce_mo2e_2emet4.F... Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.F... Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... -Compiling tce_diis_init.F... Compiling ccsd_lr_alpha.F... -Compiling tce_diis_switch.F... Compiling ccsd_qr_beta.F... -Compiling tce_diis_tidy.F... Compiling tce_dgeev.F... Compiling tce_schmidt.F... -Compiling tce_jacobi_t1.F... Compiling tensor_read_write.F... -Compiling tce_diis_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -35584,45 +35527,28 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling tce_diis_act.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... +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 Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Compiling tce_t2a_offset.F... +ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a +Making all in diis2 Compiling tce_x2a_offset.F... Compiling new_ga4ind_N5.F... -Compiling tce_jacobi_t2.F... Compiling new4ind_N5_osu.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... -Compiling tce_jacobi_t3.F... Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +Compiling ma_transpose.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_eom_yguess.F... -Compiling ma_transpose.F... -Compiling tce_jacobi_t4.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... -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... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a -ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a -Making all in diis2 Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... @@ -35630,8 +35556,8 @@ Compiling tce_jacobi_tr4.F... Compiling tce_jacobi_lr1.F... Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr4.F... Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_lr4.F... Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a tce_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a @@ -35646,9 +35572,18 @@ 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_hhpp_mo.F... Compiling ccsd_2pdm_hphp_mo.F... +Compiling ccsd_2pdm_hppp_mo.F... +Compiling ccsd_2pdm_pphh_mo.F... +Compiling ccsd_2pdm_pphp_mo.F... +Compiling ccsd_2pdm_pppp_mo.F... +Compiling zvec_x_a_a.F... +Compiling zvec_x_a_b_a.F... +Compiling zvec_x_a_b_b.F... +Compiling zvec_x_a_c_a.F... +Compiling zvec_x_a_c_b.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -35665,15 +35600,6 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling ccsd_2pdm_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... @@ -35715,8 +35641,8 @@ Compiling wdm_hp_mo_b_b_b.F... Compiling wdm_hp_mo_b_c.F... Compiling wdm_hp_mo_b_d_a.F... -Compiling wdm_hp_mo_b_e_a.F... Compiling wdm_hp_mo_b_d_b.F... +Compiling wdm_hp_mo_b_e_a.F... Compiling wdm_hp_mo_b_e_b.F... Compiling wdm_hp_mo_b_f.F... Compiling wdm_hp_mo_c.F... @@ -35724,8 +35650,8 @@ Compiling wdm_pp_mo_b_a_a.F... Compiling wdm_pp_mo_b_a_b.F... Compiling wdm_pp_mo_b_b_a.F... -Compiling wdm_pp_mo_b_c.F... Compiling wdm_pp_mo_b_b_b.F... +Compiling wdm_pp_mo_b_c.F... Compiling wdm_pp_mo_b_d_a.F... Compiling wdm_pp_mo_b_d_b.F... Compiling wdm_pp_mo_b_e_a.F... @@ -35748,8 +35674,8 @@ Compiling put_2pdm_hhhp.F... Compiling put_2pdm_hhpp.F... Compiling put_2pdm_hphh.F... -Compiling put_2pdm_hppp.F... Compiling put_2pdm_hphp.F... +Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphh.F... Compiling put_2pdm_pphp.F... Compiling put_2pdm_pppp.F... @@ -35762,9 +35688,9 @@ Compiling put_1pwdm_hp.F... Compiling ao_tiles.F... Compiling btrans1.F... +Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... -Compiling ao_1prdm_write.F... Compiling tce_grad1.F... Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... @@ -35774,6 +35700,12 @@ Compiling eomccsd_gradients.F... Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... +Compiling tce_eomccsd_1prdm.F... +Compiling eomccsd_2pdm_hhhh_mo.F... +Compiling eomccsd_2pdm_hhhp_mo.F... +Compiling eomccsd_2pdm_hhpp_mo.F... +Compiling eomccsd_2pdm_hphh_mo.F... +Compiling eomccsd_2pdm_hphp_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -35782,12 +35714,6 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling 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... Compiling eomccsd_2pdm_pphp_mo.F... @@ -35812,9 +35738,9 @@ Compiling ccsd_1prdm.F... Compiling ccsd_1prdm_hh.F... Compiling ccsd_1prdm_hp.F... +Compiling ccsd_1prdm_ph.F... Compiling ccsd_1prdm_pp.F... Compiling icsd_t1.F... -Compiling ccsd_1prdm_ph.F... Compiling icsd_t2.F... Compiling ccsd_kernels.F... Compiling ccsd_t2_8.F... @@ -35844,10 +35770,10 @@ Compiling eomccsd_density1.F... Compiling eomccsd_denominator.F... Compiling cc2_x1.F... +Compiling cc2_x2.F... Compiling eomccsd_1prdm.F... Compiling eomccsd_1prdm_hh.F... Compiling eomccsd_1prdm_hp.F... -Compiling cc2_x2.F... Compiling eomccsd_1prdm_ph.F... Compiling eomccsd_1prdm_pp.F... Compiling eomccsd_x1_old.F... @@ -35871,6 +35797,16 @@ Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... Compiling ccsd2_q_left.F... +Compiling ccsd2_q_right.F... +Compiling ccsdt2_q.F... +Compiling ccsdt2_q_left.F... +Compiling ccsdt2_q_right.F... +Compiling cr_ccsd_t_D.F... +Compiling cr_ccsd_t_E.F... +Compiling cr_ccsd_t_N.F... +Compiling lr_ccsd_tq.F... +Compiling cr_qcisd_t.F... +Compiling m2_dot_m1t1.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -35881,7 +35817,16 @@ 32 | integer k_right,l_right | ^ note: 'k_right' declared here -Compiling ccsd2_q_right.F... +ccsdt2_q.F:77:72: + + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +ccsdt2_q.F:42:21: + + 42 | integer k_right,l_right + | ^ +note: 'k_right' declared here ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -35902,6 +35847,23 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsd_t_restart.F... +ccsd_t_restart.F:82:21: + + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +ccsd_t_restart.F:87:23: + + 62 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 87 | 1 size_table,dbl_mb(k_triples_table))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -35912,17 +35874,6 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsdt2_q.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) @@ -35933,15 +35884,17 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsdt2_q_left.F... -Compiling ccsdt2_q_right.F... -Compiling cr_ccsd_t_D.F... -Compiling cr_ccsd_t_E.F... -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... +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... 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) @@ -35962,33 +35915,6 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here -ccsd_t_restart.F:82:21: - - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 1 size_table,dbl_mb(k_triples_table))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(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 @@ -36004,6 +35930,18 @@ Compiling q3rexpt2.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 cr_eomccsd_t_n2_1_3.F... cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -36024,6 +35962,10 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here +Compiling cr_eomccsd_t_n2_1_3_1.F... +Compiling offset_cr_eomccsd_t_n2_1_3_1.F... +Compiling cr_eomccsd_t_n2_1_3_2.F... +Compiling cr_eomccsd_t_n2_1_3_2_1.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -36044,22 +35986,6 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here -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... @@ -36160,44 +36086,44 @@ Compiling cr_ccsd_t_N_6dts.F... Compiling cr_ccsd_t_E_6dts.F... Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... -cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: +cr_eomccsd_t_6dts.F:280:72: - 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: +cr_eomccsd_t_6dts.F:95:21: - 91 | integer k_right,l_right !r0*M3(T1,T2) + 95 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: +cr_eomccsd_t_6dts.F:294:72: - 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: +cr_eomccsd_t_6dts.F:97:20: - 93 | integer k_left,l_left + 97 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_t_6dts.F:280:72: +cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: - 280 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 276 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:95:21: +cr_eomccsd_t_6dts_d4d5_parallel.F:91:21: - 95 | integer k_right,l_right !r0*M3(T1,T2) + 91 | integer k_right,l_right !r0*M3(T1,T2) | ^ note: 'k_right' declared here -cr_eomccsd_t_6dts.F:294:72: +cr_eomccsd_t_6dts_d4d5_parallel.F:290:72: - 294 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 290 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_6dts.F:97:20: +cr_eomccsd_t_6dts_d4d5_parallel.F:93:20: - 97 | integer k_left,l_left + 93 | integer k_left,l_left | ^ note: 'k_left' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock @@ -36214,84 +36140,84 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:22: +emb2.F:83:22: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:19: +emb2.F:81:19: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^ note: 'k_den' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:20: +emb2.F:129:20: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:25: +emb2.F:131:25: - 128 | integer l_c1v,k_c1v + 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: +emb1.F:81:22: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:19: +emb1.F:79:19: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^ note: 'k_den' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:20: +emb1.F:126:20: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:25: +emb1.F:128:25: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.lock @@ -36428,37 +36354,37 @@ 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:253:72: - - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:84:21: +cr_eomccsd_tasim.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_t_act.F:267:72: +cr_eomccsd_tasim.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:84:21: - - 84 | integer k_right,l_right - | ^ -note: 'k_right' declared here -cr_eomccsd_t_act.F:86:20: +cr_eomccsd_tasim.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_tasim.F:267:72: +cr_eomccsd_t_act.F:253:72: + + 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +cr_eomccsd_t_act.F:84:21: + + 84 | integer k_right,l_right + | ^ +note: 'k_right' declared here +cr_eomccsd_t_act.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:86:20: +cr_eomccsd_t_act.F:86:20: 86 | integer k_left,l_left | ^ @@ -36613,8 +36539,8 @@ Compiling ccsdt_t3_8_1_3.F... Compiling ccsdt_t3_8_1_4.F... Compiling ccsdt_t3_8_2.F... -Compiling OFFSET_ccsdt_t3_8_2_1.F... Compiling ccsdt_t3_8_2_1.F... +Compiling OFFSET_ccsdt_t3_8_2_1.F... Compiling ccsdt_t3_8_2_2.F... Compiling ccsdt_t3_8_3.F... Compiling ccsdt_t3_8_3_1.F... @@ -36731,16 +36657,16 @@ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a ccsdt_e.o ccsdt_t1.o ccsdt_t2.o ccsdt_t3.o ccsdt_t1a.o ccsdt_t2a.o ccsdt_t3a.o ccsdt_t3_1.o ccsdt_t3_1_1.o OFFSET_ccsdt_t3_1_1.o ccsdt_t3_1_2.o ccsdt_t3_1_2_1.o OFFSET_ccsdt_t3_1_2_1.o ccsdt_t3_1_2_2.o ccsdt_t3_1_2_2_1.o OFFSET_ccsdt_t3_1_2_2_1.o ccsdt_t3_1_2_2_2.o ccsdt_t3_1_2_3.o ccsdt_t3_1_3.o ccsdt_t3_1_3_1.o OFFSET_ccsdt_t3_1_3_1.o ccsdt_t3_1_3_2.o ccsdt_t3_1_4.o ccsdt_t3_1_4_1.o OFFSET_ccsdt_t3_1_4_1.o ccsdt_t3_1_4_2.o ccsdt_t3_1_5.o ccsdt_t3_1_5_1.o OFFSET_ccsdt_t3_1_5_1.o ccsdt_t3_1_5_2.o ccsdt_t3_1_6.o ccsdt_t3_1_7.o ccsdt_t3_2.o ccsdt_t3_2_1.o OFFSET_ccsdt_t3_2_1.o ccsdt_t3_2_2.o ccsdt_t3_2_3.o ccsdt_t3_2_3_1.o OFFSET_ccsdt_t3_2_3_1.o ccsdt_t3_2_3_2.o ccsdt_t3_2_4.o ccsdt_t3_2_5.o ccsdt_t3_3.o ccsdt_t3_3_1.o OFFSET_ccsdt_t3_3_1.o ccsdt_t3_3_2.o ccsdt_t3_3_2_1.o OFFSET_ccsdt_t3_3_2_1.o ccsdt_t3_3_2_2.o ccsdt_t3_3_3.o ccsdt_t3_3_4.o ccsdt_t3_4.o ccsdt_t3_4_1.o OFFSET_ccsdt_t3_4_1.o ccsdt_t3_4_2.o ccsdt_t3_4_3.o ccsdt_t3_5.o ccsdt_t3_5_1.o OFFSET_ccsdt_t3_5_1.o ccsdt_t3_5_2.o ccsdt_t3_5_2_1.o OFFSET_ccsdt_t3_5_2_1.o ccsdt_t3_5_2_2.o ccsdt_t3_5_3.o ccsdt_t3_6.o ccsdt_t3_6_1.o OFFSET_ccsdt_t3_6_1.o ccsdt_t3_6_2.o ccsdt_t3_6_3.o ccsdt_t3_7.o ccsdt_t3_8.o ccsdt_t3_8_1.o OFFSET_ccsdt_t3_8_1.o ccsdt_t3_8_1_1.o OFFSET_ccsdt_t3_8_1_1.o ccsdt_t3_8_1_2.o ccsdt_t3_8_1_2_1.o OFFSET_ccsdt_t3_8_1_2_1.o ccsdt_t3_8_1_2_2.o ccsdt_t3_8_1_3.o ccsdt_t3_8_1_4.o ccsdt_t3_8_2.o ccsdt_t3_8_2_1.o OFFSET_ccsdt_t3_8_2_1.o ccsdt_t3_8_2_2.o ccsdt_t3_8_3.o ccsdt_t3_8_3_1.o OFFSET_ccsdt_t3_8_3_1.o ccsdt_t3_8_3_2.o ccsdt_t3_8_4.o ccsdt_t3_8_5.o ccsdt_t3_8_5_1.o OFFSET_ccsdt_t3_8_5_1.o ccsdt_t3_9.o ccsdt_t3_9_1.o OFFSET_ccsdt_t3_9_1.o ccsdt_t3a_1.o ccsdt_t3a_1_1.o OFFSET_ccsdt_t3a_1_1.o ccsdt_t3a_1_2.o ccsdt_t3a_1_2_1.o OFFSET_ccsdt_t3a_1_2_1.o ccsdt_t3a_1_2_2.o ccsdt_t3a_1_2_2_1.o OFFSET_ccsdt_t3a_1_2_2_1.o ccsdt_t3a_1_2_2_2.o ccsdt_t3a_1_2_3.o ccsdt_t3a_1_3.o ccsdt_t3a_1_3_1.o OFFSET_ccsdt_t3a_1_3_1.o ccsdt_t3a_1_3_2.o ccsdt_t3a_1_4.o ccsdt_t3a_1_4_1.o OFFSET_ccsdt_t3a_1_4_1.o ccsdt_t3a_1_4_2.o ccsdt_t3a_1_5.o ccsdt_t3a_1_5_1.o OFFSET_ccsdt_t3a_1_5_1.o ccsdt_t3a_1_5_2.o ccsdt_t3a_1_6.o ccsdt_t3a_1_7.o ccsdt_t3a_2.o ccsdt_t3a_2_1.o OFFSET_ccsdt_t3a_2_1.o ccsdt_t3a_2_2.o ccsdt_t3a_2_3.o ccsdt_t3a_2_3_1.o OFFSET_ccsdt_t3a_2_3_1.o ccsdt_t3a_2_3_2.o ccsdt_t3a_2_4.o ccsdt_t3a_2_5.o ccsdt_t3a_3.o ccsdt_t3a_3_1.o OFFSET_ccsdt_t3a_3_1.o ccsdt_t3a_3_2.o ccsdt_t3a_3_2_1.o OFFSET_ccsdt_t3a_3_2_1.o ccsdt_t3a_3_2_2.o ccsdt_t3a_3_3.o ccsdt_t3a_3_4.o ccsdt_t3a_4.o ccsdt_t3a_4_1.o OFFSET_ccsdt_t3a_4_1.o ccsdt_t3a_4_2.o ccsdt_t3a_4_3.o ccsdt_t3a_5.o ccsdt_t3a_5_1.o OFFSET_ccsdt_t3a_5_1.o ccsdt_t3a_5_2.o ccsdt_t3a_5_2_1.o OFFSET_ccsdt_t3a_5_2_1.o ccsdt_t3a_5_2_2.o ccsdt_t3a_5_3.o ccsdt_t3a_6.o ccsdt_t3a_6_1.o OFFSET_ccsdt_t3a_6_1.o ccsdt_t3a_6_2.o ccsdt_t3a_6_3.o ccsdt_t3a_7.o ccsdt_t3a_8.o ccsdt_t3a_8_1.o OFFSET_ccsdt_t3a_8_1.o ccsdt_t3a_8_1_1.o OFFSET_ccsdt_t3a_8_1_1.o ccsdt_t3a_8_1_2.o ccsdt_t3a_8_1_2_1.o OFFSET_ccsdt_t3a_8_1_2_1.o ccsdt_t3a_8_1_2_2.o ccsdt_t3a_8_1_3.o ccsdt_t3a_8_1_4.o ccsdt_t3a_8_2.o ccsdt_t3a_8_2_1.o OFFSET_ccsdt_t3a_8_2_1.o ccsdt_t3a_8_2_2.o ccsdt_t3a_8_3.o ccsdt_t3a_8_3_1.o OFFSET_ccsdt_t3a_8_3_1.o ccsdt_t3a_8_3_2.o ccsdt_t3a_8_4.o ccsdt_t3a_8_5.o ccsdt_t3a_8_5_1.o OFFSET_ccsdt_t3a_8_5_1.o ccsdt_t3a_9.o ccsdt_t3a_9_1.o OFFSET_ccsdt_t3a_9_1.o acolo.o acolo_o.o acolo_o_1p.o acolo_o_2p.o acolo_1p_2h.o acolo_2h.o acolo_1h.o acolo_1p_1h.o acolo_2p_1h.o acolo_1p.o acolo_1a_2h.o ranlib /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libtce.a Making all in ccsdt_lambda -Compiling ccsdt_lambda1.F... Compiling ccsdt_lambda3.F... -Compiling ccsdt_lambda1_1.F... Compiling ccsdt_density1.F... +Compiling ccsdt_lambda1.F... +Compiling ccsdt_lambda1_1.F... Compiling ccsdt_lambda1_2.F... Compiling ccsdt_lambda1_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_1.F... -Compiling OFFSET_ccsdt_lambda1_2_2_1.F... Compiling ccsdt_lambda1_2_2.F... Compiling ccsdt_lambda1_2_2_1.F... +Compiling OFFSET_ccsdt_lambda1_2_2_1.F... Compiling ccsdt_lambda1_2_2_2.F... Compiling ccsdt_lambda1_2_3.F... Compiling ccsdt_lambda1_2_4.F... @@ -36752,8 +36678,8 @@ Compiling ccsdt_lambda1_3_3_1.F... Compiling OFFSET_ccsdt_lambda1_3_3_1.F... Compiling ccsdt_lambda1_4.F... -Compiling ccsdt_lambda1_5_1.F... Compiling ccsdt_lambda1_5.F... +Compiling ccsdt_lambda1_5_1.F... Compiling OFFSET_ccsdt_lambda1_5_1.F... Compiling ccsdt_lambda1_5_2.F... Compiling ccsdt_lambda1_5_2_1.F... @@ -36969,8 +36895,8 @@ Compiling ccsdt_lambda1_15_4_1.F... Compiling OFFSET_ccsdt_lambda1_15_4_1.F... Compiling ccsdt_lambda1_16.F... -Compiling OFFSET_ccsdt_lambda1_16_1.F... Compiling ccsdt_lambda1_16_1.F... +Compiling OFFSET_ccsdt_lambda1_16_1.F... Compiling ccsdt_lambda1_16_2.F... Compiling ccsdt_lambda1_16_3.F... Compiling ccsdt_lambda1_16_3_1.F... @@ -37112,8 +37038,8 @@ Compiling ccsdt_lambda2_11_3.F... Compiling ccsdt_lambda2_11_3_1.F... Compiling OFFSET_ccsdt_lambda2_11_3_1.F... -Compiling ccsdt_lambda2_11_4.F... Compiling ccsdt_lambda2_11_3_2.F... +Compiling ccsdt_lambda2_11_4.F... Compiling ccsdt_lambda2_11_4_1.F... Compiling OFFSET_ccsdt_lambda2_11_4_1.F... Compiling ccsdt_lambda2_11_4_2.F... @@ -37340,8 +37266,8 @@ Compiling eomccsdt_y1_all12.F... Compiling eomccsdt_y1_all15.F... Compiling eomccsdt_y1_all18.F... -Compiling eomccsdt_y1_all3.F... Compiling eomccsdt_y1_all20.F... +Compiling eomccsdt_y1_all3.F... Compiling eomccsdt_y1_all6.F... Compiling eomccsdt_y1_all9.F... Compiling eomccsdt_y1.F... @@ -37386,8 +37312,8 @@ Compiling alpha_2_1_1.F... Compiling alpha_2_1.F... Compiling alpha_2_2_1_1.F... -Compiling alpha_2_2_1.F... Compiling alpha_2_2_1_2.F... +Compiling alpha_2_2_1.F... Compiling alpha_2_2_2_1.F... Compiling alpha_2_2_2_2.F... Compiling alpha_2_2_2.F... @@ -37433,8 +37359,8 @@ Compiling alpha_2_4.F... Compiling alpha_2_5_10_1_1.F... Compiling alpha_2_5_10_1.F... -Compiling alpha_2_5_10_2.F... Compiling alpha_2_5_10_2_1.F... +Compiling alpha_2_5_10_2.F... Compiling alpha_2_5_10_3_1.F... Compiling alpha_2_5_10_3.F... Compiling alpha_2_5_10_4_1.F... @@ -37531,9 +37457,9 @@ Compiling alpha_2_8_4_3_2.F... Compiling alpha_2_8_4_3.F... Compiling alpha_2_8_4_4_1.F... +Compiling alpha_2_8_4_4.F... Compiling alpha_2_8_4_5_1_1.F... Compiling alpha_2_8_4_5_1.F... -Compiling alpha_2_8_4_4.F... Compiling alpha_2_8_4_5.F... Compiling alpha_2_8_4.F... Compiling alpha_2_8_5_1_1.F... @@ -37635,8 +37561,8 @@ Compiling offset_alpha_2_7_2_1.F... Compiling offset_alpha_2_7_3_1.F... Compiling offset_alpha_2_7_4_1.F... -Compiling offset_alpha_2_7_5_1.F... Compiling offset_alpha_2_7_4_2_1.F... +Compiling offset_alpha_2_7_5_1.F... Compiling offset_alpha_2_7_6_1.F... Compiling offset_alpha_2_7_7_1_1.F... Compiling offset_alpha_2_7_7_1.F... @@ -37647,8 +37573,8 @@ Compiling offset_alpha_2_8_4_1_1.F... Compiling offset_alpha_2_8_4_1_2_1.F... Compiling offset_alpha_2_8_4_1.F... -Compiling offset_alpha_2_8_4_3_1.F... Compiling offset_alpha_2_8_4_2_1.F... +Compiling offset_alpha_2_8_4_3_1.F... Compiling offset_alpha_2_8_4_3_2_1.F... Compiling offset_alpha_2_8_4_4_1.F... Compiling offset_alpha_2_8_4_5_1_1.F... @@ -37698,8 +37624,8 @@ Compiling ccsd_o2.F... Compiling eomccsd_o1.F... Compiling eomccsd_o2.F... -Compiling ccsdt_o2.F... Compiling ccsdt_o1.F... +Compiling ccsdt_o2.F... Compiling ccsdt_o3.F... Compiling ccsdtq_o1.F... Compiling ccsdtq_o2.F... @@ -37731,6 +37657,16 @@ 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... tce_mrcc_tile.F:180:50: 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -37739,9 +37675,12 @@ 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling tce_subnxtask.F... -Compiling tce_mrcc_sublock.c... -Compiling eaf_mrcc.F... +Compiling tce_mrcc_jacobi_t1.F... +Compiling tce_mrcc_jacobi_t2.F... +Compiling tce_mrcc_gacp.F... +Compiling tce_mrcc_daxfile.F... +Compiling tce_mrcc_diis_tidy.F... +Compiling tce_jacobi_sub_t1.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -37763,17 +37702,15 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -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... +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... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -37790,17 +37727,6 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). -Compiling tce_mrcc_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... @@ -37867,21 +37793,30 @@ Making libraries in bq Making libraries in mm Compiling mm_input.F... +Compiling mm_data.F... Compiling mm_coords.F... Compiling mm_vdw.F... -Compiling mm_data.F... Compiling mm_bond.F... +Compiling mm_bond_coords.F... Compiling mm_link.F... Compiling mm_geom.F... -Compiling mm_bond_coords.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, @@ -37897,6 +37832,19 @@ 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_link.F:550:49: 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) @@ -37915,20 +37863,6 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -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) -Compiling mm_cons.F... mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -37955,14 +37889,6 @@ 6 | common /mm_bq_data/ nbq, | 1 Warning: Padding of 4 bytes required before 'e_bq' in COMMON 'mm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -mm_cons.F:68:29: - - 35 | if (.not. rtdb_get(irtdb,'qmmm:n_spring',mt_int,1,ns)) - | 2 -...... - 68 | + ns,dbl_mb(i_as))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmm.a mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libmm.a @@ -38163,6 +38089,58 @@ Compiling qmr_complex.F... Compiling matvecReal.F... Compiling matvecComplex.F... +Compiling dimqm_EqmE.F... +Compiling t2.F... +Compiling pphilo.F... +Compiling dimqm_fldpot.F... +Compiling dimqm_EqmN.F... +Compiling dimqm_printAtomicDipoles.F... +Compiling dimqm_energy.F... +Compiling dimqm_printDipole.F... +Compiling dimqm_Dens2Dipoles.F... +Compiling dimqm_indDipoles.F... +dimqm_input.F:159:55: + + 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +qmr_complex.F:215:41: + + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 +...... + 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... +Compiling dimqm_lclfld.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)). +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) + | 2 + 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). matvecComplex.F:63:62: 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -38170,6 +38148,8 @@ 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(8)). +Compiling seeded_qmr_real.F... +Compiling qmr_seed_real.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -38204,40 +38184,6 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -dimqm_input.F:159:55: - - 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -matvecReal.F:59:62: - - 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/REAL(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... -Compiling t2.F... -Compiling pphilo.F... -qmr_complex.F:215:41: - - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 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_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -38262,45 +38208,34 @@ 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dimqm_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... -dimqm_printAtomicDipoles.F:63:23: +dimqm_printAtoms.F:39:59: - 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.F... + 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(*)). Compiling seeded_qmr_real_augment.F... -Compiling qmr_seed_real.F... -Compiling qmr_seed_complex.F... Compiling dimqm_tidy.F... -seeded_qmr_real_augment.F:130:62: +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... +qmr_seed_real.F:188:37: - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 ...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 + 188 | $ 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)). dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -38357,15 +38292,35 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling seeded_qmr_complex.F... -dimqm_printAtoms.F:39:59: +seeded_qmr_real.F:121:38: - 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(*)). + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). +Compiling dim_grid_quadv0b.F... +Compiling dimqm_seeding.F... +Compiling dimqm_rohf.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 dimqm_util.F... +Compiling dimqm_addop_uhf.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -38382,26 +38337,30 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dimqm_broadcast.F... -seeded_qmr_real.F:121:38: +dimqm_broadcast.F:33:32: - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 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 CubicSpline.F... -qmr_seed_real.F:188:37: + 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). +dimqm_lclfld.F:199:21: - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 + 81 | call ga_zero(g_dipel_i) + | 2 ...... - 188 | $ mt_dbl, 1,sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling dim_fock_xc.F... -Compiling dim_getv.F... + 199 | call ga_zero(g_dim_r) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_util.F:73:57: + + 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 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_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -38425,39 +38384,27 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_tabcd.F... -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dim_eval_fnl.F... -Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... -dimqm_broadcast.F:33:32: +dimqm_rohf.F:136:59: - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 + 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) + | 2 ...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 + 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling dim_grid_quadv0b.F... -Compiling dimqm_seeding.F... -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... -dimqm_util.F:73:57: +dim_grid_quadv0.F:279:24: - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 + 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 ...... - 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)). + 279 | $ dbl_mb(k_dimxyz))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). +dim_grid_quadv0.F:7:37: + + 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_addop_uhf.F:454:33: 449 | $ g_dcv, 1, nbf, 1, nbf, @@ -38522,27 +38469,6 @@ 999 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dim_grid_quadv0.F:279:24: - - 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 279 | $ dbl_mb(k_dimxyz))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -dim_grid_quadv0.F:7:37: - - 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)). Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdimqm.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdimqm.a 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 ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX/libdimqm.a @@ -38586,11 +38512,24 @@ Compiling gw_defaults.F... Compiling gw_init.F... Compiling gw_finalize.F... +Compiling gw_memory.F... Compiling gw_vxc.F... Compiling gw_donewton.F... -Compiling gw_memory.F... Compiling gw_cdgw.F... +Compiling gw_cdgw_newton.F... Compiling gw_cdgw_buildin.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.)) @@ -38631,33 +38570,6 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_defaults.F:29:46: - - 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. - | 2 -...... - 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(4)/LOGICAL(4)). -Compiling gw_cdgw_graph.F... -Compiling gw_cdgw_newton.F... -Compiling gw_analytic.F... -gw_init.F:83:56: - - 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) - | 2 -...... - 83 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -gw_init.F:325:34: - - 165 | call int_init(pars%rtdb, 1, cd_bas_han) - | 2 -...... - 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -38673,7 +38585,6 @@ 173 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(4)/INTEGER(4)). -Compiling gw_analytic_graph.F... gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -38690,7 +38601,14 @@ 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). -Compiling gw_analytic_newton.F... +gw_init.F:83:56: + + 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) + | 2 +...... + 83 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). gw_analytic_newton.F:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -38706,17 +38624,38 @@ 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_init.F:325:34: + + 165 | call int_init(pars%rtdb, 1, cd_bas_han) + | 2 +...... + 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling gw_ri_init.F... Compiling gw_invdiag.F... +Compiling gw_tools.F... Compiling gw_analytic_wmn.F... Compiling gw_analytic_sigmac.F... -Compiling gw_tools.F... Compiling gw_analytic_addrpa.F... Compiling gw_analytic_ovscale.F... Compiling gw_analytic_rpa.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_buildpi.F... +Compiling gw_cdgw_buildin_graph.F... +Compiling gw_cdgw_buildrn_minres.F... +gw_cdgw_buildrn_minres.F:207:28: + + 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) + | 2 +...... + 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(4)). gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -38745,19 +38684,6 @@ 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). -Compiling gw_cdgw_buildrn_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)). 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 @@ -38803,15 +38729,15 @@ Compiling ylascl.F... Compiling ylange.F... Compiling ytrevc.F... -Compiling yorghr.F... Compiling yhseqr.F... +Compiling yorghr.F... Compiling ygehrd.F... Compiling ysterf.F... Compiling ylarnv.F... Compiling ylagtf.F... Compiling ylagts.F... -Compiling ypotri.F... Compiling yasum.F... +Compiling ypotri.F... Compiling ypotrf.F... Compiling ysygv.F... Compiling ygeev.F... @@ -38819,15 +38745,15 @@ Compiling ygels.F... Compiling ygelss.F... Compiling ygtsv.F... -Compiling ypftri.F... Compiling ypftrf.F... +Compiling ypftri.F... Compiling ytfsm.F... Compiling ygetrf.F... Compiling ygetri.F... Compiling ygetrs.F... Compiling ifily.F... -Compiling jscal.F... Compiling jaxpy.F... +Compiling jscal.F... Compiling jgemm.F... Compiling jheev.F... Compiling jcopy.F... @@ -38845,8 +38771,8 @@ Compiling ysymm.F... Compiling ysymv.F... Compiling ysyr2k.F... -Compiling ytrmm.F... Compiling ytrtri.F... +Compiling ytrmm.F... Compiling jlacp2.F... Compiling ysyrk.F... Compiling jsyrk.F... @@ -39094,29 +39020,8 @@ 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 -ESP comparison failed ---- esp_temp.ok.q 2024-11-08 15:26:54.105704179 -1200 -+++ esp_temp.q 2024-11-08 15:26:54.113703905 -1200 -@@ -1,10 +1,10 @@ - 9 5 -- C -0.0000 -nan -0.0000 -nan -nan -0.0000 -nan -nan -- H -nan -0.0000 -0.0000 -nan -nan -nan -nan -nan -- H -0.0000 -0.0000 -0.0000 -nan -nan -nan -nan -nan -- H -0.0000 -nan -0.0000 -nan -nan -nan -nan -nan -- C -0.0000 -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -- H -nan -nan -0.0000 -nan -nan -nan -nan -nan -- H -0.0000 -nan -nan -nan -nan -nan -nan -nan -- S -nan -0.0000 -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -- H -nan -0.0000 -nan -nan -nan -nan -nan -nan -+ C 0.0000 nan 0.0000 nan nan 0.0000 nan nan -+ H nan 0.0000 0.0000 nan nan nan nan nan -+ H 0.0000 0.0000 0.0000 nan nan nan nan nan -+ H 0.0000 nan 0.0000 nan nan nan nan nan -+ C 0.0000 nan 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -+ H nan nan 0.0000 nan nan nan nan nan -+ H 0.0000 nan nan nan nan nan nan nan -+ S nan 0.0000 nan 0.0000 0.0000 0.0000 0.0000 0.0000 -+ H nan 0.0000 nan nan nan nan nan nan +ESP charges match + Running tests/esp_uhf/esp_uhf @@ -39126,28 +39031,28 @@ verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations ESP comparison failed ---- esp_temp.ok.q 2024-11-08 15:27:28.152540171 -1200 -+++ esp_temp.q 2024-11-08 15:27:28.160539897 -1200 +--- esp_temp.ok.q 2025-12-12 21:44:17.418309812 +1400 ++++ esp_temp.q 2025-12-12 21:44:17.522309812 +1400 @@ -1,10 +1,10 @@ 9 5 -- C -681682776396984172584159646465217453121033933319380830309565124161195735029380758777913722681399862173665312326474809257414308686248700966911836651312598740958782209034204134412863384455491410073118492419749830967035490518430488375160704553285635341530466430976041355138216231275886499109821074734653733164580666793409702129808945638809956031156685619470609902895459066832253968524245275530329593590103663774334675213482849569685123987942684989829812057694936313347124616993804175447382764486418940147638806244001977773266357981844836021239959865475063449238680706832043332738562232374268672936675368893850173200317500840877376129218104174854904373135173152941628652826576053740128047402899376082779564671986563288491001193844915201054395510795172507052412748206025546741326400668813447147858968702832419206635548149519366128656473303947444922449609112618455804217535085934869073874944572605739777886635221281414882583951058305840296891864814894953101842889140278434046641888903400488630360961858450792572360579822548750540036849622398564939673435257605731558323310789448378939688066055825769949346491869267327006448446532983981246870947326920014710406978336403984406597629752219255893033065941045228253575494473221937250928131301057485536672237497354757843177051654025497285998082816384194255117412349785437941882470038125859118700498384087845713484745687823052254831803345959669472688892984922236149544572050464081000965789445203140642251900527659685240629210519302485869876957241229627706635135694945465651124868563951977167822756968875776800286789216400960389894689504053660965588910125311302706903966489485022957379820661970347167451861636209109399289963770052939812075462062041797099590691159226074819333233547388104909265061898857865204241563632949786753179819057315398026109616901802235127680281429280346087315576165824482335168340849677456482555333596544865294832629102491807695777229535317328828909563730511257092777925192340175743288497231304634691857785121855546345573847103846376722129615540925814734838367538262406756413728271698139399413515494380753185864560798734225351447764676759934585854695562703720258778561561328888030794899015920870028803888697452711166797415942516277084053337147143347716771339532556755025298940521620543695634890029414294705616903509759813456591740832298223982526120513444565165517960469108172029864284694749180469350864114565651578455786088504918847583301789438512311888370371576340898289433112962975112622524312277420471218973990308443057517616464701384437868844338663605909664098685548537726312072222510405291853556249377162662375913543900821713763287008138806537125332496346621671796036567624783899438270066160742264943377956033038828766432791244230399551214531118611850501180212983796883837214514950944855742577166906605492600651540195770315003203546967903624767681909915001324774652345222666084533780860347406380630250130559138212994088618242982430599612277642741817501063795673346963271322168074248999244639424223856108331181259661709244223886692429312384243604909418805738038240515004456195133219569004458141799289303374735151929010925961314984986580516489261030266694205396052075870809784286587489807172033154628994448294895962744447382823672431532039670665883517732734476585172649925989233498486204922677065927374557552588153501499663082947714432457111683194136841480374316588875686979528977207603938831983916058259569843787995126981511277050907348849590792322452193851667392885163938387868969158130139437161437876446279829283157457881451901046806549199150541450001347843538786771963857662094419298306098778338839169329035272899908148880747453820450869240246193286087655639781857908582863620099500154559864339835236371174640711390421729828229829080603654153854436018454953115667126627762430708529227991156884319468586508597027315141583719002795138141072297171883226903332006014701978852192681984.0000-681577139850548321622125024414167911861989258425456515965103000496782668704696864961719779583417710231957714450020602245617320542640837799098852713350564569664991765946171290404644981814045607944433198255329346613118453051844257633321384540556115902779023368839803785861632141694228939340983840196520653904333289557679596313898139921476703624971260976053104890862605963606161651108145516623082702589523417024768548993586574159299707623520913177994709996914791375821407244968014358911631353817839178157972448030891531731512425689016962309583507283651963306855768521571433749690303353651919501346897697748875558462185462999101288590345673016027351780683297155245779095357122561445082539540947774067969946298155195341590542048560292712056613086943255716276343919595449734000365251191903560435714115102062153623835154642522310978376613306288148258731726864437833988139034001726190569343922476633947185468805429410740729161279115625248506818095847953916638951734043517259948360582543696770963310830932761804961783445766311356779238867772400198238558244076935904409834813895097434833979706312075731400716654825953808719989973137603896152640216051981316614341078709331189783684590567566710995795844705313339333759866394416658495721920815047536921767825577568359611155203278703146485806859291476064604976204654534665801767086128995012519953994400979571415121755663249044331452917205661909113187633601860389025371567250071240546222060246207940990308813725595074532797003842162807498607687714901251224412210515334334481541644885236428991488584977701900772427258431397425485770385779936468252333946504789039208834409010534444418186992903272075817478338444171939593494356956780216452382924451620213493745691958865745392677157919020597174747770024515228189844492932161145133074593805556414457218741930966946571595204790672180681400896029563787619944857636359563102586469144472997035612932834529077371280887717249210351688514523111518077236834329258526066757100241713915454889583679779244582393660080466168614379584816721269412970929862416370983436444546780514513980696907533540005316202259001477000415845082709678551303091682576688608594374507818339156272346993423105950578414212942212381801032930775018667348282964156557709372848068544654069145202392507973540193915740820921915257111425109483765395167353305331870363601126241198742666957458494979017962825856139116578936138969214398191048956807777602500029374164445015488487157834873343761287953767157088243827108643733716305780469794406024002991413866777747381004322741014679570000366920347749395207621982678856040413689486272196516696449621111821139337181113287250284647386368959102983148709408746983853217429273075461128475581682949002796582163692949437234357291420189329409548184571908661848061615259336845972822166453654268176542853743290940155277128392143445384227985415335035420716127433890352010475384856576021063105848709592919811191806516881021863746488151078310650303645183075844725558827699020690716705140895397944726122351977730474625196909982192113771025938789610817186362219951913257413775887015892987314080007823242517876889354112036652227541789376428825423059973632191373681313302027579408317131087520139560141501419735370005103518292488957048462460206618736462069662359125218903582329273316648183957692007697545601238765908576894255710698984657902302263217022578672633423149387445301622871656946332022152378718055783901731115223322392762869170561915976879742956115629047738007782106846220052969368314760869214316038116267254499289777149544871975941696205412320686954378277854882803679955422570236480122873901765356468608911767094098579986300891233669522943855300537089238038107814718417555170416500815716580664009981435482231554356133676551935081600232132372966302907370559238753139826230183050738577943994397783132678989955960564769609253366719666238235194028244230294633627507893133639680.0000 -nan -nan -nan -nan -nan -nan -- H -681904703827277918300763891072832089893406974695495348203501390914207198418487360493210738114748646034119781741025312936473326990311197578787260774230578086209418720285654468871832477431577026580209364216727533675075746937199817161719540421277302895603218227287689512347795453389981829292115155777799971787788887298611350947245215592601554232563671937817716393088973602128947039975408989091201069521361602410667119103484946391073590201033370615123690103695575855427933504827746766763161460554254963572252975726630046479391702507250700761023913018003927514463796969889217574486607661097490120838133056326457552163720997378777430640843791152032782097150504102145299130500509868665189885634294747924334118046086113801764592936036992010040789652150145400882033339182420777374757315242181244333706600276519341876777371021200900280924367697696704747077252786201168729492946711570341042297105698213583907911511121224745424262977991100160817901988588970787132808588835056381236356019248107821795071552229635716166694206787994948417459371847002810333754997600772280758532867014721425450033168144165163936762171291318106311365386916928150114552604243230513536809539064173959109026987736051706714872625814889828098562240861870231653546249886141058873028495662215822886671387361652238812268674520386281751006684686964865497617279267850116078259669900729119263147487144586808376932849761095847077158540671186187882746821497255930765103592498435243307019519827476566133122293820859257954622286721695888775254901557570803664977717612918093886199879621350438173326028832554753259454439759780085730947630368246329852829761560741148089235755366741409430422761195255366794998562607964842869089166410887698837520595710724283601441464603220259743872897433348466712628367100165443979453221334001686313896254528448582082227671138174425911276374064341307888696366857355562437942109512220068064276828116588850442068598991911394777418831218993023820193806376112196915933097686934631381633826660111352057896619698816559911371360123151111167233538036036466091329292432008491952590585729625318612649906801974405755519145983958144943995298860068837581180702673137850660626988101595039885222907422663531294007686409766667245391516992512326391548753059693659357052961162733290552167954945903075567668308286561421271095826507749945101108436446824343330277467309976721670233282431063533222943515140812729568773058519673642191285561143980362186047894173711139641141770118164550781132239351038822224956659629695443521741675434701140757712472084723102304198403708026644041502951641988725119255039283955298246358444224421600947640247202072579625691917753961302437542198626457975521824413626250633957158280326032252099647628907305841043884778460551760489674434940848021962586519631840884567613690341281157352330868050201624619122559745539348497723966685871515954550672651243985954844503499699268727660316376942755035181224080824923755661743337761848882746041012274326835530854312759842938777914364727344057481267712827895662019452664669062789954387437400587528404462352662174622751280794519687274369105074667552275825020498822597023219232882561249096594651542258315207666387276996968998016045252278857632245911393218797799068520439271228356448431463731963103203742194849031641866039241787125309380517426269449094103578569294637002739766510044954332391995853383849085870097769966119570668907231754770322218249763487238595169223544912748235383262542415694686848931586122406876659619121659588164855511373990933210636161200758259505785850980843398238040409091966631458943004003415513533767275853867465249208173331377753442237345176315966531790926976362358369762113449725304324796548899417968451152250905261537597157316225027202463866906094143751101596687514590191940981205572706243434432320045205003616571573914400596050676943253036072550146658248306879125107099167066784549672798503567360.0000-681644707410968492263871463029793520049178198639891151332043226659830080305444114394783401567468339024521377284482336540292190332366316528725517465010281686268565698752988143511516718059810636545149254561843175945761774903006046727635222573867896558291548704355498080738141938664172197854922735977086837150329817582766651463504636060759849896672474082112429857335591166757667534088670880124142710570751321785133903099685054785233747982650246936640686621982513636951214447641156986838372055140493009229590120840681247315220464949351320132872209927459850663753921431653484474638791129621680537294980712888620400556513414198991818744140082888847125659149760901600149360443947133809297100943794049826741800475752366149813664123765583448052681689707494936337031060666653613041113439977149919629077909607035763016214061295556702167383934956377823284490884579240554014409387021646619534974908884016738525963389084902198370306364602707803839145273601280232475423717061266887235857910900933568542106715378338171661270083762083733026594535620761799689492321738748939038264465120982264536267825716961236429269645597662820922900842525839811199424042984524462291199180147944029717414543510101001864347814408728119829430454861957971941051652873723174812092931310102408531680919740633107645479946296793201670891263769637065153903443620069610214187789464243307956385605311896302081190920277403782572255102548205350507287567915592958944725902959223582056775866262667702575970326239252187622469778113757764618454323126659874456570785325700820250486187640443315178173705991593202224182673046280915978356926760516122280784774777712846991999229536502386458504652280340282330143996017640712379154236282318372204409227379525430536094070431153629885332741225770216121938131606782042147591588425424481392205485020175726924938917532697907996223903288949418101139353796984231401215485171868731207825453864237696722443881092352149278372196930249061908548369878920106708002171348664249632998090751577294703901719508037724309433992209562991975397462803034577370133628746331725162324452204733582655788489733452052813981703928877703468589133897313477325470566378847961662468368037810493075293509762200015436117505868237728753423789018759822770077815883875394021102048768714006754825542735058191055970860332764870862488534331515129366399305811383401978289302197875202793836508244023577213876875617475751837680786366297139150352842986075438600096832294307287486885427042749973583259925071429612112843383880431660898031885529489794238160646608772182487899489387912503534407696460777315893165545066603832635927054276485097682706411024019537615262261655576775520737186706218331151634185022677922102016710623108721816198583783220283033769968158851500087340725096935704055760106430348262026000310348153708023336759298502794978586076296397364857479318418303680794934178874915635734984336934327151494328430459862677250273672314532932633875374284067444443844749046687522005709192421292228842016235826462067177913531604148442580057833585540991593228825563978198905592034274103208183004619660848886222078847134949729256206999407123685302865463858797019138463044461662900791855884218300481014012841688880292227776799831095989893123118176704354374377327243530015031257568308258569471377372774867953993305777087076653408053221025893185410929657130782666473074549337726719015500751832425451454521563383614183188915840580341864404464279936005898706136366624480041049853706753690521386065278194394386979786801241240496042249164607862368516549489629506611316616319214745085489335370785389886492301874903543383386154683541677869597908226475398581264087157356580462712463764688445800750597487967645500877678975461217920409611258908983912873103958199525907301016478963319937388788919515352062695406854490063864530881972299131403527988856857759875310791873510735826600201426634062820334446461379936256.0000 -nan-681358889518016389427346050505208707330596344266216773508026995203978566475811389249752102856056433319731478314116405566588338549413830714391399450653965390158712746445428461510772048735944525061391944944498211454726366290524919834546388158441326481682266933939644063256200515745974947584863315495229543434927347603367139214763491461461585383083037000997121732548383928553953266831905177687803038654155462713958473960725886613061320131259980717174332885791695904862466089627808899457160611948593668051880212774463556247111808330949030216986655940595764982975612301036560670666216987975605967382183019246135603893303279281854296037242555623506675925949523677767981907929252074499015947463413173881155092081907372427427512445778597558397309169742158815405091500861756385724572187157167216963050548318165562956269409649426186353333833647921652856555283206020074920052469068691320479938906018533065312671994238934627512778089544585024857393785116239126914036543575937913209651112466880222436596844899271014201538493273452124724306226506389282485904018519260812469455182166109916665560514411841608714809454859500910480475353740785331670911414152667262442173127008153989383415396933595214428427654783227270708982944087961307716023541505366312626295420837742768920940776510039186166856912597376889896143246199540848252118390835014548072497093366304928224738149495157499445861533404108976202041293013767210185681576891071010640290433747977643082058699071963644183250147237778272311807504363832382872184037315080243330778164720346315862321305823860147848507848905236248062821524120004903823859797307670769633004336930513880474826402529349451916899338922862544426590822144335677935878750403337796360561856255733714438175845816216079386929317750696203384032296523875750221020487031594935243224448260306933314772749059938848940048665135317401497506636160713134105005758289284211714954203131532403747115424872660594329818976182453872406068030395500904592801280440487576125103340937611525876459363189205866372858436719326971321517462251502879450692459966067553482653579728174619802137576510955927537783769428387818033835184839770493322739520224492855521431650454675803503401579340898774091935383307152425436307828468171438692147236768655354971302514586971614722677964756580352363803687021169464497979706744915744394360704868506574018656407402438804000902975343079150683563254816161588931870549620365104653869245013012135666416438301803432307344119338602750575611231480849597797960715592279238128701637219487752302030526262064212716564926619971937382789117643432225640095055418360842410753810385834781557745653922311727002955350916562101122533234571776479974840561918430669126800159308141951485969805747099386233359586794367757937896777901089887442324161994783753906108352348820940443395308771626315804843800091519021863732757356696432950149765386212148652087370813939990502643941257582789520674098225276301721205850208784031781730752656417540035241405723077628422814689311314036639455338737931753446881355733235021407502792370771696871448921231690560942718901036802407268804288076591577414442611450471750903917391688653511048140979659611590488893168727968934038304915535644919278556830724119746895843096061900820627964980789605270340036481482796943005867854495460151626527639015361287114122016467387793280088630147950754971578235910666349918366136657251751865085699162079294481435913899512201085764279869452991023342213353965882418243647159831555966385691011476244446008408050492932265394176332109221026820314359620510908217008937044081864807309813783796422207575183119580434567155395634344202146924897903973221076405846161546220713938814613983345642672760727806860938058843307170736380403228184684280971349946796314333444131835335004792239183458091261197120629647757726860842902206227654575508606944833247871089483308913223284311362443583712505781151420383232.0000-681322573732384242984853480279182104054474078906676488428396140335120529391667953707088241415881566461528795624232271458870780594929891053296668984479525357788195875863665836622156411875248471030016948556292372305165097753975795531033084449555502339609212179375679011702229057135660292348444784868409554915705131088815442680417530103333575106685289088254775114776421040109134583450355589320536760868765238648859044442497927590002662848487689076723789648309685665063915267660753315837190490534326181527609610824766178212089764897265241048761350128524950845111024552471328879074937165352338815019981433335574263792821448604805006366898973116902931115079314609341737859773464829056036811578935392950175784658039596717304577289331973656932691765715177856594609430983642788583526475536974808703082088744370251055576252291101511447839392463863961830369976364517339940913324506591389757861148446360604286209094773023033732960964295209782677038020010858510720762713639030424177082899017924480531512867543329968354243477535463085904543183067981209373111191780463350077540019402509200304187701514823384172271347353600629552753287504436173599905303594534051034678691220585356530007174749048026430656095713523930151443995457669178531168503403724206697051667530643682834689633987192898503542213321971646197112621909305955941198342458024346109289282115561457821534398875388990482056008889927262626264161238846137577974103784840767683108073937461756512910975961508162956518565296741685808363232085578518411218226989125001539537603861391433584978787687306108816559069826904745945541857969797931282970417393597974146148472211183960159421242686592629365299279873265767502674022173176165342284598755015995506696524880434860765481592005832503480456255455426621539957266339349021012951400434555544363406247996108567375361100178121654389001519525012181854348969198816031176382256077464719684144730894673551816553219455830013459349766987095256309303482070973366499544458860948880586395455679255132490719820474861832195820072178428070645729082146547852472940000641265133704825771710255200799468859020795218902745181341178202555140348234779999852029799513538069964763471572856931323449952234603752846663144697039606349966336713563529228954662888346653793706853073495681604083599798607398763209408558481926937695617865513993782687024878627538015432463704866983658462176485375826283936310534846503932439202163334750056195128680926141251261373016592163831959115600969160125778301249299609570128610817327711935667503145428432940075242308699580814104754845914146268530349718385143170439975272291021480830487956585628229964640145179004718791285060275612977716645146002223635646258667546548477093418737973564122200775784429448017247793186125722146904887541738446285642992530976680080189093629908357831094612878059655638085697348376056247999884219663379623909592377743609109765213736623008051138745233377610964474249429199985193975946126949256382140534055352367273812879994862239980609024860052408506051653181076086348220211366249118838453678561392037352446002394037022865570761338083477851686283010352260302243541630109875727463925274303874708166521652489596530111370794455965900725878118153012581969798615008077552230719926539791795907572900142335408506834470416860672257631703450316875417599369784118286023318629731555769808139316276487102904150031445697758072151235013331399815294792879223864621386536782648169306579557878006511595620319409569628231724073381224049723073277702757005208454740381376494416036455986059340205346690088705013731487979576971588818990768808855804267667396136337490020765587158791625122974325856045909794163905743786132314234613676640359801085324812705639726776924327073465058259981801126556136672390300411976650161055772920341694965056459119119508874433662517386798842114393763321567874011967961080760735177113466637504314390353939315557402790592512.0000-681297011857421075274720410702353724984257922224889769756023384086842943077617583942902693759518727029225214154520116724505798496884207589082421863098785108301352218330136553421292293312980318391980427559156969355243343024563472639680778767568698356274682188486283901760103144477918792500994191461374699544261904165289934620900560071542297940207398516544995773518244100944819614216417961930691950518751164363147605756855966138503435824470540872740209720510614785282448058212730722849684598489646334546420455107610490395752881445053742033828645536416456879720958470544104765373407790069733561602959692556270707451449908465734005245951500537224402023613198927638254907301156027484929581697095262628204317003720832893810594834345646987300075911398691894129878754516815249512446035789591661586972474016670304035713681598676390906355566430328590249020895082296355317228339826290550944348186138732802756242336950028505819001694121600963797646771943150194309208543500355136158069225436775312958614658808062158954054477059558391607853213987911234020899544696666143320135180469362224632931608909350831592469308667071193686809935506800263089453919592570985131967499954340387832030631869747456276941147293120431407731489305972892387275074420197615878316702326954364925742906650454008027398026034777903778659024619794044720478006272230807741495175118972923254409968595686864588384012176064764256494698516695044008683170968215416651754149507688560011515878871294585513000354967155020735198028170105006551206672012426477758425271252294166267248062290661560487825068927447759146354456309257346330337173596866303703858453741790644015671519768896118604999327230023859225164172991139399633390366778872497256861150800055571269640557830328289368054068414124492011677882010398795588044228109489981982585274450149345078328254522449174482615768448459221725854790064501794572818555534526072205560655494353994864061903771403447196186122963027453764124093869556604959303370636525343788057085291069360460217056863257487979518775690243542237817383049493760785443221887571971542527408937925604383931909190498731228585272674936950234446528167054859146295153906368732077786801679934619127849745004423847790118633159727017420995597604697495581132114502555260906483651550800944209717670781534508777143269975692667970108651993923893513965800061628183084543780079261255386517347954502752478771954246452753775489307259742968106038178474622855868047961938667592778285576011097803296590887387939186632586353354679982294012701811816125997759894203959452938207226942875485553034136756060911967015400840121156260329304848265461138350826428345416573213737241546196768673631611175958251517315171730030217518318837866909952782895437383804778354421618267940470903752898355871126118466811603345549449197388086148051599446181027983683168218422346122109174896604411920699814320359389224435632283389647750514265647605181710435347382048416290058387020095497237239890384210376824560597439588651067809590322280889808772602572788620162608107917395278379193631846434901878178015565126394177474740583223149736258822160118544203849421848663398005355023598753405557928638177873734853918786802288348557561209069736174829068272105591022250061439942586135691106096408894593104416107359177417743596469722475897473812197571467869809789313012014792063759929037969777105041917202369099707046530114806302699932370573974868482620877158606199756938221175350265539096759843485440046359439881634773873076840836766456813188889554879771603387991388773752515679028799269050871072403479303999945103502783933324553223577437795545765030719298607722494834522524537070815241063612539292072496824091433960659617551299233264548905182155730493732030724190062214770809212374794477118014907440019982284148898326023972445544180809713870746649867328073477307619974641782796350858503607159952100180131708102565469056831434486972416.0000-681298861074864153602839661559832775850513791910553733353019991845809631038896545956935247011818699820288693459117047523476260135644100184254953465121341469222073380798392925556637643372058227772705265045128681676180583796588348393735920280870097810135890811464964061957646857231038379871666933258383482686863006388354261940434193567046167370575249986062490405212945953289763857121295611621858050359768388047531671826401420192949239733627875566596139278293376620216881537757458571104459054071487830046809264656364346005444552191537255564414959828780654159355392215846947570935078265248105431721334316264966965246132352487240617802481215247050378712507542835890288320035321193377692030134350675028178860279935940728849175001351055925674123118292399960120931766820782827589315141367076443913348826988109693409330040709401257995183953614258952721858763499533991565560667306183416783908091536556432394345583028852183199330201906490925518723792721173156815177964915729414472890162867638662958348224937576446140206348460143670823153361378640872027071116327948212946031476393624631389475474596878768373520976005849442327800102859988661018654168356160029170177696373681970703215196982752378456913275460664582446277592189259185814224580073306022087535159187781794976892519399750444507973096132001875902324762260035483544314508393855089441185397653423777521705317096979426455062146771161345542093998427751390859822049092241442460945288576026129298129549481048012548035021174053568739950923474354941035396833095309289428785552933711296937633819378026005804436574784157763587155690823276590510544464711886710664371231903496592440390004109771544543937870960703897832607317656935439183210381294357982347268501943582697261791460109315544307032325067950460372332083892592165979400663175879862825287004447410588806165962765434521222992636645756967892636804417976198495455197332360012239724453697558233644412854505437433488965621301453556896515100060231178448718888918138444444827182077774637664701989833469525276130104244244985304060868439474175349451364379140165639042557102158131617253037249024208122912708687505541879662176413255360029203694142595763928375349397632362702513243536997012664011092104594649482097664478840926494066138735354631938728180249883937297443177603760442579679201542805269921324127408509852355771505601834187296459336465818505597927452731333654116147591937806432761655212281187013960316022495961754531308841517352246344326965307568720364749886721210814638729829165781956472583613804724087268491953973231997817047953577695029028518530707901604654880064069595434489016875511820505688119025956689972331320675718806896494275903649757179080863693808810774973673342842482980852218040087578540080948617863736673097663279461211726716079836399411052616931785514901186496453837061272984624423640941833899872151451016642516655467297124073929158410772609045372579013496901448142379621410129015899651748338468386396604025506698857110451046626813332617013848360906183954930420060420861168448858949380015315020647336340230034455454390527732520008180311843921445995872108343112658052872440203026257819440871572944698462877501597492677407921631693826710700588395934641835790725800382489969817544369049559335706953039909297903701369286951698437136282764879417843581868443087886579186195759334310312626208915727267552392707760776151774687407169976864753429287566453397018739368048647827149378083894783561943565755138515693146785403370233902915072043248868975871652855811526960693499403275112252252719088546774214768887271155047073372564902275947891467585391832573069853181681094319677950046143229050968217591690028139209572887275317320523037548311640307543133480423808069490069315282872948813662412810867371410809932025603032453466822986109637065082181377056788739195920729944858204186027964218310156012214735396709149976511612944844924498859811322072137728.0000-681440127062765777699689884275236101162692350897109408132522088576013326852723802120100810637328526382919861239570283774761875791981548828519143783981546629821337332308853491134786719147657868125426518811387484443276099317857785446937035645566940266293174068591171206745163673320719175880711018680627337596911495615209345260176413279463488443176431961404466889118434414950673187683732980731508927006655853260782551781548494297057611152618331135273878930381586999735902253195699281996711529615417421114593991443959050596686883346800088409959466411799964717581084281587868050173067875966705536269928352283926670171602692640933546512033456238494325895895259895024584339769286731738793449386770166748658666434642813190860925327802487114865306160159365852044901180471940695852818245800240135102421558912542365145753786312501022127678866483915399034246052005765366907004089735127926904184916205657385383075640816679989128444745739182998645613208646667283463110443480369340636461956671306013823093012451520205106509223041028674435509113064134024188473763455684886477254474312529093037303557220974489117637835143332618618478403821984736899277337244584053754105707905579214818296982358337029538306234532234632136231584588263047103465791693501478537106835848223391308712135967786695209869562738477554814929852802362450862156675206915453957088695919652783593645985186101430523395473814086346592094405883707028540753506867335219863848945919000779683684648372402859194278832592986460332138480574488972007381089224216410179440962390180954554029513909848896913906087897417256155810365771624578635191294314476764896680092519390792897729205312217219352256231421808635140891838329865619277072689454290267944669332716709816266107246856456997580179811642835458782644155287356122988743706108389103562827456291936923963143400313002938243878138440960361948512338547250622246519194510972984710957819007526315584221545337071492889811337768698160106454732631471345478758579529175816086448037359968933212617957644812648340820580852135187625285543213444362377601249127551726562273828769881740247096884538604299852410254433182125621272950188632640123918032578777659880817664717260066579429511823134758550496774612088848100797069846915239242222477452293108132962000408798517402604535968734115561194526198327409882067612446644604399792932149748112994810069374284338200210283978434072199299186089503430957855846780862195899882518705371749804981614328436060349061861368034911029143364251905407120089843795544972436277930560388728916955859913823436229474271326130313736697413058753628481260456162615029229423180525468461826929046994858254184903609187615964402069995252309060615207780746021925693366098187415337129519940967103366450624518728208534067739288678049029114453913369988770961325498978645732581047286301205119532062255446611954222204379492211320526167474060747490893186826708870447740856193683600012157944587190408494227397553385279399181573604089832494905148218105798217366067942661451640176093315956474919604924384696036163635526016033546542085865361977490644013063117327603271438121253090350028086431763916256286471706374595804753608361004286094877256804741705364399021402316942522460300853204851961557605438978643945963447982676074119430544200496126388334511234440906575258269620553828902124595719258262428363546193641081951496914258990449884114240139830126411869324528907303783917308152950018740455642476242432300202148759798522420262275942363644910628677392061673454725616530010684190154078411568263011215824095912937745337575676581785776563676925954749739316877891062467186883484363846664315238081726086450971431343561601411837340389222876233456973157722167640553592686476798024112003648989116478521062700160996676036159513090699099661061523831255132393930563165137548445283690272991291849572856171326792790480040386728393864135911357347952293555078963754835116032.0000 -- H -681904703827277918300763891072832089893406974695495348203501390914207198418487360493210738114748646034119781741025312936473326990311197578787260774230578086209418720285654468871832477431577026580209364216727533675075746937199817161719540421277302895603218227287689512347795453389981829292115155777799971787788887298611350947245215592601554232563671937817716393088973602128947039975408989091201069521361602410667119103484946391073590201033370615123690103695575855427933504827746766763161460554254963572252975726630046479391702507250700761023913018003927514463796969889217574486607661097490120838133056326457552163720997378777430640843791152032782097150504102145299130500509868665189885634294747924334118046086113801764592936036992010040789652150145400882033339182420777374757315242181244333706600276519341876777371021200900280924367697696704747077252786201168729492946711570341042297105698213583907911511121224745424262977991100160817901988588970787132808588835056381236356019248107821795071552229635716166694206787994948417459371847002810333754997600772280758532867014721425450033168144165163936762171291318106311365386916928150114552604243230513536809539064173959109026987736051706714872625814889828098562240861870231653546249886141058873028495662215822886671387361652238812268674520386281751006684686964865497617279267850116078259669900729119263147487144586808376932849761095847077158540671186187882746821497255930765103592498435243307019519827476566133122293820859257954622286721695888775254901557570803664977717612918093886199879621350438173326028832554753259454439759780085730947630368246329852829761560741148089235755366741409430422761195255366794998562607964842869089166410887698837520595710724283601441464603220259743872897433348466712628367100165443979453221334001686313896254528448582082227671138174425911276374064341307888696366857355562437942109512220068064276828116588850442068598991911394777418831218993023820193806376112196915933097686934631381633826660111352057896619698816559911371360123151111167233538036036466091329292432008491952590585729625318612649906801974405755519145983958144943995298860068837581180702673137850660626988101595039885222907422663531294007686409766667245391516992512326391548753059693659357052961162733290552167954945903075567668308286561421271095826507749945101108436446824343330277467309976721670233282431063533222943515140812729568773058519673642191285561143980362186047894173711139641141770118164550781132239351038822224956659629695443521741675434701140757712472084723102304198403708026644041502951641988725119255039283955298246358444224421600947640247202072579625691917753961302437542198626457975521824413626250633957158280326032252099647628907305841043884778460551760489674434940848021962586519631840884567613690341281157352330868050201624619122559745539348497723966685871515954550672651243985954844503499699268727660316376942755035181224080824923755661743337761848882746041012274326835530854312759842938777914364727344057481267712827895662019452664669062789954387437400587528404462352662174622751280794519687274369105074667552275825020498822597023219232882561249096594651542258315207666387276996968998016045252278857632245911393218797799068520439271228356448431463731963103203742194849031641866039241787125309380517426269449094103578569294637002739766510044954332391995853383849085870097769966119570668907231754770322218249763487238595169223544912748235383262542415694686848931586122406876659619121659588164855511373990933210636161200758259505785850980843398238040409091966631458943004003415513533767275853867465249208173331377753442237345176315966531790926976362358369762113449725304324796548899417968451152250905261537597157316225027202463866906094143751101596687514590191940981205572706243434432320045205003616571573914400596050676943253036072550146658248306879125107099167066784549672798503567360.0000-681644707410968492263871463029793520049178198639891151332043226659830080305444114394783401567468339024521377284482336540292190332366316528725517465010281686268565698752988143511516718059810636545149254561843175945761774903006046727635222573867896558291548704355498080738141938664172197854922735977086837150329817582766651463504636060759849896672474082112429857335591166757667534088670880124142710570751321785133903099685054785233747982650246936640686621982513636951214447641156986838372055140493009229590120840681247315220464949351320132872209927459850663753921431653484474638791129621680537294980712888620400556513414198991818744140082888847125659149760901600149360443947133809297100943794049826741800475752366149813664123765583448052681689707494936337031060666653613041113439977149919629077909607035763016214061295556702167383934956377823284490884579240554014409387021646619534974908884016738525963389084902198370306364602707803839145273601280232475423717061266887235857910900933568542106715378338171661270083762083733026594535620761799689492321738748939038264465120982264536267825716961236429269645597662820922900842525839811199424042984524462291199180147944029717414543510101001864347814408728119829430454861957971941051652873723174812092931310102408531680919740633107645479946296793201670891263769637065153903443620069610214187789464243307956385605311896302081190920277403782572255102548205350507287567915592958944725902959223582056775866262667702575970326239252187622469778113757764618454323126659874456570785325700820250486187640443315178173705991593202224182673046280915978356926760516122280784774777712846991999229536502386458504652280340282330143996017640712379154236282318372204409227379525430536094070431153629885332741225770216121938131606782042147591588425424481392205485020175726924938917532697907996223903288949418101139353796984231401215485171868731207825453864237696722443881092352149278372196930249061908548369878920106708002171348664249632998090751577294703901719508037724309433992209562991975397462803034577370133628746331725162324452204733582655788489733452052813981703928877703468589133897313477325470566378847961662468368037810493075293509762200015436117505868237728753423789018759822770077815883875394021102048768714006754825542735058191055970860332764870862488534331515129366399305811383401978289302197875202793836508244023577213876875617475751837680786366297139150352842986075438600096832294307287486885427042749973583259925071429612112843383880431660898031885529489794238160646608772182487899489387912503534407696460777315893165545066603832635927054276485097682706411024019537615262261655576775520737186706218331151634185022677922102016710623108721816198583783220283033769968158851500087340725096935704055760106430348262026000310348153708023336759298502794978586076296397364857479318418303680794934178874915635734984336934327151494328430459862677250273672314532932633875374284067444443844749046687522005709192421292228842016235826462067177913531604148442580057833585540991593228825563978198905592034274103208183004619660848886222078847134949729256206999407123685302865463858797019138463044461662900791855884218300481014012841688880292227776799831095989893123118176704354374377327243530015031257568308258569471377372774867953993305777087076653408053221025893185410929657130782666473074549337726719015500751832425451454521563383614183188915840580341864404464279936005898706136366624480041049853706753690521386065278194394386979786801241240496042249164607862368516549489629506611316616319214745085489335370785389886492301874903543383386154683541677869597908226475398581264087157356580462712463764688445800750597487967645500877678975461217920409611258908983912873103958199525907301016478963319937388788919515352062695406854490063864530881972299131403527988856857759875310791873510735826600201426634062820334446461379936256.0000-681765944951486621578238890737053335263042387200652314848455399319857196599020989301490102426324794262352438237699135626847132723365573560154425080740439960475010998337740233819435545259149510573820875639320478429425563439247532192248396084522266335851403456542119667676700441435198334578793098170597789653545369577357699120308915947652006494688517131806368322832771864345573939136592685960278603649380553362297585028450946906420827968482287117557513903585708547467933442390165578060867039913992911985035011040724011510971758834990261321872508343175536926529927371921480169475528265924785178247277813636030967906627077039993438151345556175612597668987455123823974333855837744242323364633297006130412638468233043397291772402481932358018666936895984764275444843566936828165338441339968180896648598117031504188894472173848532220412202796377784085850532988610882532754476629499893533900103325417319250883187643757410825610447062781911048174653008602809273053931907873000751762386753969339467406585489366186065161772573524450038479914480711277431793418616047652460265029828921754520198602759668186537374905543098920317703195627003711692397675696251391531938048736326840364550299772040003611572708828873601826338118571690956904930470276674389791730033403579951461543836069629708678131953834487088959402432540310664433823188759281030942766345205388379205689507580921087469515873478394919810748401769838787030991025317795670502716523953973987455836140737071232410961035294693958772688205491677940417197961770518538129984042721743735121016284525370444157244746541317980734145622184303361163684724868171095903347319775925465405831243988905117118911237771456657290131900159646922297438756487268165006463588378493922076222940174633330840450620505186586362789342217061870868588305449743173710848054637828221753927819333398050200584057927301642261957905781046799513201638861082064669940579679286150688333714809583541964406075260104128555888703791379846839928287725550925081904080075756415912756995034273014298864812524326405695042835601230450394074627944355252681248514665000564133011639184698401861722691909913704237955034510292532175909940760259631176632476846563126127279056393578073689490470001638047017876781034968231799099035363267127344274774072646829747513747577779702732078747306561616788430490363621667035258021274649799164590025206828167722542531041612515355554478518285592832677182699688882352887881662248397405162206627437256891644114524329334853833604000703915300077878799836086888092002264174092325662034311605990600839651596298061281503551385349394422515089656974526067590760570947111350931619568812003308350907620846579295296095915116357828162422904290366191796920470392195965885146609883172081060858746842819515563046360529160739645216611576584511708462656230961264135445622843766335084050946964252797280966784408490904016612247864531266701699696491845569378198261755305183115802159360936975500935691955286569328081490495252161401813931970199847057219420911857082595564876959394393691930162291009098508463970775703960613917957167943619261944841194880976535695210816776908937415621060988546908866107681707692479866450399566136496840956132499054718465758296484957924173529177454631033186235417201656181634738671430385304888558624824324821701684915319650452213783113392825952665142952530786171168657614307525658862512075454579137034069731271456849350235978282332043603630272789429963223915150107953028994236921561669373033978499044611683738657920176210438957500888054744336238022363379162544128267603353944281803978850768238587365815189574382547878383412731405049730312787380448754875290424956999457667096342050758785260786246315636001877556513075723565137719205111115217255981195480430613038146131929710225493818180214880313072241720658235556218906273194435727641396213882333939073852622836578623621054716451240928597926378703656741796577280000.0000-681355347555375416233874045012987874364567580906097017150542627734801113707444017393815913353606415661421882890162387137614890493730375753046765468266158186779704599611854302341856919587918597127022680062463460084034615529162385760670265000761108420374418171961757338064868874682556127730190944603469676667225137196302465579395078859825561654478684133492086007434443161254879425383734767291114574887787346229212933148830509603763302989296453777010306659425489050342629209472369265992370969858005044080851148497646969568602002549164076309696508977042788878450812875762088915253717514199986876496753374650821496654808366065931729711977374208836294035661437963028424366481667258913293683443734939275729201357296507969529220060382950287442794344599767704163761094121514083771867895676404406407403171762490679729616877470587456568229555087459337256910293337702140600526761234252370418047849754890690460876793884837692491128742482898186190251791917120420030682183536058897806653264100313379278791284988161393529062819376418906361210700907543205040762623489871314753183945571877315259267997656695561792032502388381278063226332381637640204536811548810269993837215413241384063512553788398738916164706326769003256795324738057334085168662923873773082863322945140594678317170847401877815838700477924979612245222348557807825104439951887457237126720863504084338167476487136601556521252772548332725957263441235022182788594406461311448480210209524712391257861836949353218109697514902340144424799967467482083518703230542679655233272310479858428362112213766982948303580894069689138409520908389079217494320082101763467363788569711077839659753415835317338072361640691858524900443495871561157375006672510058630283260123146341918107546398108513811662257114866532995609246271595939858825733266477253745569530166772996134457720314535617824344898629471808635826150393203504697026198862240427499972166134276352886239728292523646661080535134378485174782444320725366897662501936030932233961462594477025442188581302898872895681800934520631455528189448655235735356419907802032492151900580102642129916013383064019638398647258160772374929120408203332739152813933449962330937397443080006312361761556055039447074551966173383252075451952498252980993042877800724358348323024556811637988944127663087224025970726153578283883947887768291246343405789271400162056012643566536649767558793942316287517677565137310019913955420873720461777469074222919415193833272402365965034898285459806099617916527443998376248606739375412232552068848143725623440740445822659269180769307147723706579401105967685111952036324125334374668066828254452151479516036196782851565486309620717990098974903426701420739381482593678321953262172428077424032256641927152106187960535050502827428782465486463669582534730615823407172363457493483743320252327895267622508133393682346661983176255558317609500504792635981468025164281763904912547420241251102036006905772945052367381757493016070758439485328083156216753703824758145543600762127296711852980929219883580973458139472603746440365311783654425284302303883671372468591860976878418932271731271489594874018660530285977395942698063292719877330494287487978947155100152096951897360159195520749936743976022780166644154105124799586862805160722190654497228564968151882040176944571695517628666983028764324891515929127072777447285752726503944629299015107466946656152330644009889420848943641750347247552331159739454455739628530428035203053139719422696050230284739142452538900158255033356065296931576039775124515807600533059337063854283534739214086258037312116921952057566942873944417879038626018235871346388180474397486859830133045910271291517269490704060394305164099287723777861551753076633357887631224963858054819581533386397840541501912668809381435857068464145777416576800139417303701087320858607425628216425882459800791026603072336515783701384451653730939169253177168591732080640.0000-681322573732384242984853480279182104054474078906676488428396140335120529391667953707088241415881566461528795624232271458870780594929891053296668984479525357788195875863665836622156411875248471030016948556292372305165097753975795531033084449555502339609212179375679011702229057135660292348444784868409554915705131088815442680417530103333575106685289088254775114776421040109134583450355589320536760868765238648859044442497927590002662848487689076723789648309685665063915267660753315837190490534326181527609610824766178212089764897265241048761350128524950845111024552471328879074937165352338815019981433335574263792821448604805006366898973116902931115079314609341737859773464829056036811578935392950175784658039596717304577289331973656932691765715177856594609430983642788583526475536974808703082088744370251055576252291101511447839392463863961830369976364517339940913324506591389757861148446360604286209094773023033732960964295209782677038020010858510720762713639030424177082899017924480531512867543329968354243477535463085904543183067981209373111191780463350077540019402509200304187701514823384172271347353600629552753287504436173599905303594534051034678691220585356530007174749048026430656095713523930151443995457669178531168503403724206697051667530643682834689633987192898503542213321971646197112621909305955941198342458024346109289282115561457821534398875388990482056008889927262626264161238846137577974103784840767683108073937461756512910975961508162956518565296741685808363232085578518411218226989125001539537603861391433584978787687306108816559069826904745945541857969797931282970417393597974146148472211183960159421242686592629365299279873265767502674022173176165342284598755015995506696524880434860765481592005832503480456255455426621539957266339349021012951400434555544363406247996108567375361100178121654389001519525012181854348969198816031176382256077464719684144730894673551816553219455830013459349766987095256309303482070973366499544458860948880586395455679255132490719820474861832195820072178428070645729082146547852472940000641265133704825771710255200799468859020795218902745181341178202555140348234779999852029799513538069964763471572856931323449952234603752846663144697039606349966336713563529228954662888346653793706853073495681604083599798607398763209408558481926937695617865513993782687024878627538015432463704866983658462176485375826283936310534846503932439202163334750056195128680926141251261373016592163831959115600969160125778301249299609570128610817327711935667503145428432940075242308699580814104754845914146268530349718385143170439975272291021480830487956585628229964640145179004718791285060275612977716645146002223635646258667546548477093418737973564122200775784429448017247793186125722146904887541738446285642992530976680080189093629908357831094612878059655638085697348376056247999884219663379623909592377743609109765213736623008051138745233377610964474249429199985193975946126949256382140534055352367273812879994862239980609024860052408506051653181076086348220211366249118838453678561392037352446002394037022865570761338083477851686283010352260302243541630109875727463925274303874708166521652489596530111370794455965900725878118153012581969798615008077552230719926539791795907572900142335408506834470416860672257631703450316875417599369784118286023318629731555769808139316276487102904150031445697758072151235013331399815294792879223864621386536782648169306579557878006511595620319409569628231724073381224049723073277702757005208454740381376494416036455986059340205346690088705013731487979576971588818990768808855804267667396136337490020765587158791625122974325856045909794163905743786132314234613676640359801085324812705639726776924327073465058259981801126556136672390300411976650161055772920341694965056459119119508874433662517386798842114393763321567874011967961080760735177113466637504314390353939315557402790592512.0000-681293569468027037070424919364489806021084453907211317285357563223588039466885915505714994301323020055143726712670930370415157122118255310337961740609035661737838769959793865490087664703520051996347974861510925831728694613805249256310310267040991966612127828210319592565950527376282871381230040255595729258235617743852210852479320353980929434887502410568182931949037585611863821438910914086034938831862469958543691285223165491749530349580024692640149386023632081461117448576590079251461819796149836606971404603249306198625620945325655527289908900767282731690914348273726429521411192664080360439215188009579793752720736298591792414255805343234400598974349670643048135945897393189755145403948600522918641311971521429802079752740427701535652190384525156739578673003923901826091291095303254676412427686450113432912578524077994077283417432567586097956542315819564282898694812914215391986898163795936002502629907153145312482625465754689758625162278396725373294250622780639594436928913442368115233956334867072812703828657278555095593349169167769087297028726792244982844649545343666395580035974111699403820431119078699386563001628290823979663143990380936643667043816276132575880381931379359106288327366430671523439007106856462442679156085007074798116548590457537560304177051287045739253453324006749675050026116854709816679228696950211848848563209065423840195844667620354411124420416850933031023183932724276156085433194949183929599324591214315326884949800158911672109376643176304692854328608578206362611088641639380435137403136137260019815338157930134530370098821124775040853113674295462205947559106075032210434957399636646398762277461511122963292610324679484332170283207143303286873013034684638455341515563757213237126399355270864518608475969970700893475489100342572435179323299790817596260663419367411634262052849095101700681827232408332757867687611468596976780866790068911461802997894454584278813815511158118804625311848688611474735510047536790538562213637708152327965299046406895714782954391985210011651067247087372553992675428573126884141769686380421759092648854735800820618322385132154899418418474683744513465688023572196254020640623871030227782005848456375931296575518035438889839945986811517845239498356128544978511796420226178374175881014565329968114252008633319174612115014026815890649919121937951907887766068667220638941307410646707235029442629812693548302450707486661727575409052572240599320663310204649083077928072003987865372461490779550992684291783903006282151900229916350059740152070734910187024723795764114428595249244326120262741414585737009093427221305346369458921156256241325788064710209665964752282692143738042078136819486139455094631451379221068247090544145337946732530951673941002289396691711542807184959755304030362862973439259387205093880012468632742121547254950842760026846644063761635825414427749045612635025182784460219785307799824766725853502432517273542592284832625372054091271142356744349171357232082294538107632907511946233406581315793981958533010335446177723068655780141321779164554022629801984977939286267553667765174758546761591197101005421438688332472011092611985698394876828784869721444512484182360880236506302393429066751588672943814997033952712956399125553703252853556682280621376399145876498190192350919955494150922590202632254306893081461975036749120000359754122268920253446895346886234978961056791135910517791057799066409714113919415094773669526998800018095151989049706673888989585071745672934443664746597181633467271311403229765205980871926304950486512209869746554868886136805711943670847475813613606723339578669433770209467751605975159564653797274446947405590370842365027526180055560083532024834534969791017145973169502755887201631137166034642138420763651966893530561617104270074854946099437024378415654326923243261833491015236487168969502420746018445585393689702146508449179060092296536809827770351009478475776.0000-681298861074864153602839661559832775850513791910553733353019991845809631038896545956935247011818699820288693459117047523476260135644100184254953465121341469222073380798392925556637643372058227772705265045128681676180583796588348393735920280870097810135890811464964061957646857231038379871666933258383482686863006388354261940434193567046167370575249986062490405212945953289763857121295611621858050359768388047531671826401420192949239733627875566596139278293376620216881537757458571104459054071487830046809264656364346005444552191537255564414959828780654159355392215846947570935078265248105431721334316264966965246132352487240617802481215247050378712507542835890288320035321193377692030134350675028178860279935940728849175001351055925674123118292399960120931766820782827589315141367076443913348826988109693409330040709401257995183953614258952721858763499533991565560667306183416783908091536556432394345583028852183199330201906490925518723792721173156815177964915729414472890162867638662958348224937576446140206348460143670823153361378640872027071116327948212946031476393624631389475474596878768373520976005849442327800102859988661018654168356160029170177696373681970703215196982752378456913275460664582446277592189259185814224580073306022087535159187781794976892519399750444507973096132001875902324762260035483544314508393855089441185397653423777521705317096979426455062146771161345542093998427751390859822049092241442460945288576026129298129549481048012548035021174053568739950923474354941035396833095309289428785552933711296937633819378026005804436574784157763587155690823276590510544464711886710664371231903496592440390004109771544543937870960703897832607317656935439183210381294357982347268501943582697261791460109315544307032325067950460372332083892592165979400663175879862825287004447410588806165962765434521222992636645756967892636804417976198495455197332360012239724453697558233644412854505437433488965621301453556896515100060231178448718888918138444444827182077774637664701989833469525276130104244244985304060868439474175349451364379140165639042557102158131617253037249024208122912708687505541879662176413255360029203694142595763928375349397632362702513243536997012664011092104594649482097664478840926494066138735354631938728180249883937297443177603760442579679201542805269921324127408509852355771505601834187296459336465818505597927452731333654116147591937806432761655212281187013960316022495961754531308841517352246344326965307568720364749886721210814638729829165781956472583613804724087268491953973231997817047953577695029028518530707901604654880064069595434489016875511820505688119025956689972331320675718806896494275903649757179080863693808810774973673342842482980852218040087578540080948617863736673097663279461211726716079836399411052616931785514901186496453837061272984624423640941833899872151451016642516655467297124073929158410772609045372579013496901448142379621410129015899651748338468386396604025506698857110451046626813332617013848360906183954930420060420861168448858949380015315020647336340230034455454390527732520008180311843921445995872108343112658052872440203026257819440871572944698462877501597492677407921631693826710700588395934641835790725800382489969817544369049559335706953039909297903701369286951698437136282764879417843581868443087886579186195759334310312626208915727267552392707760776151774687407169976864753429287566453397018739368048647827149378083894783561943565755138515693146785403370233902915072043248868975871652855811526960693499403275112252252719088546774214768887271155047073372564902275947891467585391832573069853181681094319677950046143229050968217591690028139209572887275317320523037548311640307543133480423808069490069315282872948813662412810867371410809932025603032453466822986109637065082181377056788739195920729944858204186027964218310156012214735396709149976511612944844924498859811322072137728.0000-681440127062765777699689884275236101162692350897109408132522088576013326852723802120100810637328526382919861239570283774761875791981548828519143783981546629821337332308853491134786719147657868125426518811387484443276099317857785446937035645566940266293174068591171206745163673320719175880711018680627337596911495615209345260176413279463488443176431961404466889118434414950673187683732980731508927006655853260782551781548494297057611152618331135273878930381586999735902253195699281996711529615417421114593991443959050596686883346800088409959466411799964717581084281587868050173067875966705536269928352283926670171602692640933546512033456238494325895895259895024584339769286731738793449386770166748658666434642813190860925327802487114865306160159365852044901180471940695852818245800240135102421558912542365145753786312501022127678866483915399034246052005765366907004089735127926904184916205657385383075640816679989128444745739182998645613208646667283463110443480369340636461956671306013823093012451520205106509223041028674435509113064134024188473763455684886477254474312529093037303557220974489117637835143332618618478403821984736899277337244584053754105707905579214818296982358337029538306234532234632136231584588263047103465791693501478537106835848223391308712135967786695209869562738477554814929852802362450862156675206915453957088695919652783593645985186101430523395473814086346592094405883707028540753506867335219863848945919000779683684648372402859194278832592986460332138480574488972007381089224216410179440962390180954554029513909848896913906087897417256155810365771624578635191294314476764896680092519390792897729205312217219352256231421808635140891838329865619277072689454290267944669332716709816266107246856456997580179811642835458782644155287356122988743706108389103562827456291936923963143400313002938243878138440960361948512338547250622246519194510972984710957819007526315584221545337071492889811337768698160106454732631471345478758579529175816086448037359968933212617957644812648340820580852135187625285543213444362377601249127551726562273828769881740247096884538604299852410254433182125621272950188632640123918032578777659880817664717260066579429511823134758550496774612088848100797069846915239242222477452293108132962000408798517402604535968734115561194526198327409882067612446644604399792932149748112994810069374284338200210283978434072199299186089503430957855846780862195899882518705371749804981614328436060349061861368034911029143364251905407120089843795544972436277930560388728916955859913823436229474271326130313736697413058753628481260456162615029229423180525468461826929046994858254184903609187615964402069995252309060615207780746021925693366098187415337129519940967103366450624518728208534067739288678049029114453913369988770961325498978645732581047286301205119532062255446611954222204379492211320526167474060747490893186826708870447740856193683600012157944587190408494227397553385279399181573604089832494905148218105798217366067942661451640176093315956474919604924384696036163635526016033546542085865361977490644013063117327603271438121253090350028086431763916256286471706374595804753608361004286094877256804741705364399021402316942522460300853204851961557605438978643945963447982676074119430544200496126388334511234440906575258269620553828902124595719258262428363546193641081951496914258990449884114240139830126411869324528907303783917308152950018740455642476242432300202148759798522420262275942363644910628677392061673454725616530010684190154078411568263011215824095912937745337575676581785776563676925954749739316877891062467186883484363846664315238081726086450971431343561601411837340389222876233456973157722167640553592686476798024112003648989116478521062700160996676036159513090699099661061523831255132393930563165137548445283690272991291849572856171326792790480040386728393864135911357347952293555078963754835116032.0000 -- H -681156613579242741769635803325961082239113861206491956456184354974234358993312056587014368806609743151799969976080450064630199436355844172065948459294072413325755147433331508061768282268691858651040754107454046029123279399094813557329024002180246073325458540438814671781292382363780426044401795055206746296469095139845586668707795447853820669141776061944531804411864616971440267131466696591036482807783967312300139933776414741363857565650602313065214836720423743158526670566878947949869927544273278363101550853515213779235664753238071072586510612659337334104119457323403618121354616113506441487103225498156798076626813814184188764330953209836377592107844128942695005718104601653661093072230280007193417912665004677562047838666252477994590292324042008746166823234682267656907330191011678583497099913196685594245602020511983994295103286720910273729849480805878762287572040045031515502148009594073166710967740270711587961801324086794848367296910332170191308766284181493126704366495159234940801104774774631497727756598301174019300137702528261321302055438226985149913792375847875870015976070615048010583953037307343394450758684589527187490217540427528720049616026893582063979048144462032729625802390761954661192729276272233199717345665633769203040201668011450078345153015890779415348261661288766954104666228134449700071205411482816235398236368435556962025519547593813486873582331265839144647936043385097010761734667546279399574789929683773794413563785553760767864925890198035354369383545064563035093437321689521496400960506500908080512484400088590132682467400901828535561515589191072558583708043438160313762254498654790774534149837893884986532374541009340623287956259023837655457971678250978980949030836220149805726855811327823392880036238978581850992868282277265738729362384706099065301516707039825373663589872690741398158819388873744170958193351130056793058793718318107029280431196214391100519282922856107974208762297699587855489457165328501582749413359218713670432623505614452189556553176928432911769784532303677959484959535111480815171943324267978924394199475122375510306234090676075004505701714402014483920364166168088105375134596339155777275508511674379654258098645665350756093394665911583945284553506669941376974247309556022438042640095284667071726110159319181360747841475962137483173055286587571710704205224179485020477703764221952526467045402318092113425181611444856401909390802521408889617955440078424993623014583336189243125882194588352713318771798404476227303918262470905689149924740459818680983771613380256339843401698645452413482537693587011865843705848728435811896865403281489827459525628476700013353091224089091057657080375529547480281319633703270275725463871000594522257204738314219270290364957937454562079435972070115585864437289074201757698928112013441440158418411591159474314880353301893568479592835833554121395676864132536559003571222672533321366061949654556600656532600037719460381895844808406737652612744130607026543683766719455847458057053083480960239677697279394587982547044608346357211418477740420646639236150539793022093140413684291966964506458365424198757837028787714224101048040857885606052551064877101884305079050767841296194690178663973047673257630525467953004861420028128847376407392432366985055360910461438390770500692743308638528939963567191147168654999434035385145167089701900703293694513447002588641125339788123279634652274527153512207281269815484434857829016049728991220398692541672525039650315202905445073414077661727689367305167747242592275641851522797125204104448649016145955563416201858810136466100309047785054933316201488790208629686970071459509516059944960774135471337146707312082382217850093052410581445229059904330829923128591330521694165641695144546535025198797066871990961803284209127320152193898838889108857088740379682362026803953586419913990884135960517943304437160055107989715020099885181099621482496.0000-682129697580149153058760027549091579367763579019634751667176725239138967822797828418322512493229462929352642468744760417829509693205953499297923049419787499709731568409125349291778417053315552576596360632350261283508516429805763450680768791901367736979573504341702066736057822881490038310671205256431709828550688006816980444789071165441887111320803366933126578671731517917324282932218653680784465162941447973224374581533839155954958384598905885847115983754317014228803582297707772248533942008129220190384157712596976721108854383549394247868301858605560333023729626813445751031991039540479335786505643237448783567633101041660921516394741324677468954360753767663635503350852552877997169555029516223662752452195146384672337528853925402214991790248165250554170728559351491286353515816999713065107697501453152907743009913686289041177856761755232599018429592216517761102901242597155976924728002813717863159980735306901256169749309951311866138189788611463619922541766663238796048812878882464437824042020359108146884791652272292186007798054142447018292704398067347066231294136266131695615318533223235000337076097914740216669972868195658476718111676794939211702659478879238192353008502990822756994618727314203391844176294597414851537965952368171806182746468621432188369878067547147419689914161219704872738146179634314154246226719852022647621304419107048697255860580969325547272034833858752819978391573908218557925273570062530772069828067415227282068773213063665187349487317546190677661558448324193121598330841623663100431697197551821942810937772464059749429101493794972281564684315886174019634578924369229205701521385112248936827642476496211245408743886790230744820410716462513976636075409640589133404315767417286518777713512968554730545122532943574031026281915559990749754289938044568541145002158879041829855275339784250714216286690840900568413336031995749480737261764208354270439759804848229941613270642217609415783846834013053545510719058586141144105374222914990037719739873588409607740399603458573049992650011007948497707914085732261968261136158490857211492793044625995304633439435334385855353017472346088238475322105956742801814302942969213835874029192373503353730440140395380149168664365141856577919460158999301299474568465993771052717826148728994141043841393184746725704225103604921273188454772048468921812434533581464704361765935038368306326109413203172554183096653766783665363929451173928837110789587674084110341171015981549860607511770239632988270223983800527211230854810929183935211846994447951153350596287145930381605717762916025568602749821791084981025639626384083106942413041435011759924909090877577112947815963451816300231288174186823357085524855055135933549437728669116887325675307081195444965904301345785228576412760883533930582164249243190393430322339253374203096821295318476242356698874043897149097394743673656776410591663527040122580931260362716049234669333794641833410877890531535864129903352304932334396235275674437572492714035281631675852290556379424474196464467888571367668051632030399014154081140860783770515055715781015825107498859970124230155626654275268438069662510273674285410049558830963015562961392806264238182455288983081681080935307904811093383217526374933947683109940747333525254727572823564129157842023180624585213368274294296995181551067381959976390257594515967564331919544711696945891876435568849528049154665992992638629985644080969226986553263785927420512228513921945236646623683553627583463040447404533948072203342540191500166245916499680171815132776895733480092955820434879770107404064245155730860977551102490446296766920932738992855331777385223386408651494444802489630577951849046639787747484765554707112936751480783771856286636617731161524977241253039918936416114046984475301927570166053977432668987977373475108337788845803640741491714196525782913442391262576902489996610744232165025167112297198154119615269044224.0000 -nan-681276513993302029807826042961952944279097356047748985875972111413234019331106835830981246999454992520763335230114495910901062518080924717430970922407207806951968369153315666890787712226339245215977843031919415371800803517087609261041242470041762001573736371209124600049410352070863344612441763527413637965266582245780764480469016616723895054823790664260584701331007735518636128765054147774319687758289633447269672001571442107187483006868642191011739642607842123968275290025676669175378247950847629542154830480059843065752045599875463532057849924641703833161914975665293509905950284063901576962258108458344989216714078480871053311896783097933588675421037636432889786053597144435566062181364418409419610019540449682339360617047277384600626262371928629225425076735011025682708830497346971797435983931587371424858518969866228986853301114818925694283269768278120625551291250269144609359752568067131938706794403365707823531588959660073946639876332876794447730050217745198916694650396300831617088520339100074548968870063859398703333663936295803443339473428650826718131015837531851982133022693029223069190494220633307473399846593626753674230929774331196367387078824619844907140580417006971250217347308708833283426291947319551167761989581279599027744138004929170268772747897477731718210150293077511692351616795649518769461409349343075605882895560607592952429189906874498872585061418823819579212030398041134172891183698528833136261101985931495581949175464919342479771986122552148545059278412282710219084625076312897584764919920642272245204770504383675817242178624457999843314099682786258733459709372553141163329798943878765928919879903482942306873178849807162058838284690561163184913126268674442004092904049614303975771118763458194358013034762106538239454919375881131564758234358635134426413958343378074306774993888385356363501301333131070402481448693357095527872843387830674616383003538043522421532005545535103747277214922539339581162266767533338964330854464228863889025978347798325079685319252769656422239800891015092619055911221731516666754177583932438287540906904234803323260106866073085010936681336946903953856339094573916665103757850079342797950468506262664167437696437576182169802125905177356578632335950444015798989746062050530422494926678852039837908844686170256851551939410623097025996496902927496972556230539244696924480639109418944023580434751151866837920749872427819970770277711692358700905992110861136203535006971731614949784570620900742027636517561982844343645391355909668143385696963610410922198790138191085949330920120387652926855385165732385850149131119759296780444161943070324158929810355044985665349445848772084311675319630426858247360222428079292283815571137937311491286654925407192172271960528232059699093858448649136072257788848832742617369674689589663649911765715917777238457997078348199728564322260257923053981342916946635121634715119555327449180360275126409579538346462133317207129016094725635103279567703919950090088685916599134397671853673186342854169683883457605110456988554930566864705355152803656322361151211868457468977951860697954592195208047507570241680650042322852260166530578838320113655679279752572114483247458546012799968582020439726861473096689533776468269091828706342168482940043176190325171968726139125298854159374144530215583853467578786779512788626166117070380245813745894508420899706140935063224684834945080812602044843665851800564200604635838250810214222560011169842802072982850576933807663114672333325403748416426642698521267358761819390123490402216651682242429545979299635605649299008059105699285203925341887719101858417948257693060028042511828843515562844231701621366618360180970129056911602204201918463456264151881938629983328739404583208643171994987150664054803065968313952962182375771763518151133254899583982944108274136359700229909888229979126365048159478821561892655610200015517468358471614395196637184.0000-681322573732384242984853480279182104054474078906676488428396140335120529391667953707088241415881566461528795624232271458870780594929891053296668984479525357788195875863665836622156411875248471030016948556292372305165097753975795531033084449555502339609212179375679011702229057135660292348444784868409554915705131088815442680417530103333575106685289088254775114776421040109134583450355589320536760868765238648859044442497927590002662848487689076723789648309685665063915267660753315837190490534326181527609610824766178212089764897265241048761350128524950845111024552471328879074937165352338815019981433335574263792821448604805006366898973116902931115079314609341737859773464829056036811578935392950175784658039596717304577289331973656932691765715177856594609430983642788583526475536974808703082088744370251055576252291101511447839392463863961830369976364517339940913324506591389757861148446360604286209094773023033732960964295209782677038020010858510720762713639030424177082899017924480531512867543329968354243477535463085904543183067981209373111191780463350077540019402509200304187701514823384172271347353600629552753287504436173599905303594534051034678691220585356530007174749048026430656095713523930151443995457669178531168503403724206697051667530643682834689633987192898503542213321971646197112621909305955941198342458024346109289282115561457821534398875388990482056008889927262626264161238846137577974103784840767683108073937461756512910975961508162956518565296741685808363232085578518411218226989125001539537603861391433584978787687306108816559069826904745945541857969797931282970417393597974146148472211183960159421242686592629365299279873265767502674022173176165342284598755015995506696524880434860765481592005832503480456255455426621539957266339349021012951400434555544363406247996108567375361100178121654389001519525012181854348969198816031176382256077464719684144730894673551816553219455830013459349766987095256309303482070973366499544458860948880586395455679255132490719820474861832195820072178428070645729082146547852472940000641265133704825771710255200799468859020795218902745181341178202555140348234779999852029799513538069964763471572856931323449952234603752846663144697039606349966336713563529228954662888346653793706853073495681604083599798607398763209408558481926937695617865513993782687024878627538015432463704866983658462176485375826283936310534846503932439202163334750056195128680926141251261373016592163831959115600969160125778301249299609570128610817327711935667503145428432940075242308699580814104754845914146268530349718385143170439975272291021480830487956585628229964640145179004718791285060275612977716645146002223635646258667546548477093418737973564122200775784429448017247793186125722146904887541738446285642992530976680080189093629908357831094612878059655638085697348376056247999884219663379623909592377743609109765213736623008051138745233377610964474249429199985193975946126949256382140534055352367273812879994862239980609024860052408506051653181076086348220211366249118838453678561392037352446002394037022865570761338083477851686283010352260302243541630109875727463925274303874708166521652489596530111370794455965900725878118153012581969798615008077552230719926539791795907572900142335408506834470416860672257631703450316875417599369784118286023318629731555769808139316276487102904150031445697758072151235013331399815294792879223864621386536782648169306579557878006511595620319409569628231724073381224049723073277702757005208454740381376494416036455986059340205346690088705013731487979576971588818990768808855804267667396136337490020765587158791625122974325856045909794163905743786132314234613676640359801085324812705639726776924327073465058259981801126556136672390300411976650161055772920341694965056459119119508874433662517386798842114393763321567874011967961080760735177113466637504314390353939315557402790592512.0000-681302602183998996725312681350093192771020267402602470799568985117304752995253872927189111104950575611686224423705787745220048711836543748830788405206995209637193814068047251208482503663883706389429534034485843093482769230095127267398500280069219025257693066780170126101592025258033043205595849089029298981306664338330636731964111859968486043347779924616219824257598592990951024768777149801621739710894631254606638360935825135733165317172414701667420781781397318422934157168867226824003914198079720147218335881770848761404583297101249709278070351317088612390176718227565348146303391455829206551726600897503900296363876435573946736831168149803584248737379441284986364523683803790863205375705964930817489180520555447793523940374596582659901303622371129281560958444418536726825635887574895496384454243188242636123552800692451248622802489514232717728736851753350232618188386265958304533594419784715895503202020885776367133999402351615174088100652135640322508662414889550735656585319946080932154082387466889417733704261043205204331063591320147752481390090026670772561180051953858355897272862638085103006066884043315191829932345303853722947130151421008449061546473142204785699033025496489127477845693810377274831300937508809280094330406152399098160555014610815694554777354983456183147314994160215451481981513107327309239303364562775052627071452848176763775098117405354851273369940847359589331083121474720566570576731793331193589001461958732701971475204495164943809643959999223120444910640528786920912257739450961792029296195609900152022496535263491033284740832895689587259476293720703848293147787684076397007998419529836211999217767100610288161361851083845605283750747623866940771805556001167084096110116601098517471040306255473036618477363618134867178775277033693348024228395221568783264568636959903522731385377353876304996185349154088039593101746502806844987382099339798227151460450538637661688363317412186048120088380874013924949149053264494151689215806901141291549028735448592957083831689341157249611052289599661831431092286067776380116676155113812669829167499151966919825715435530984851387236129577092345457086133061317047043901541181431248263583537563632172423059740221366684964290242669591104248999427964824469143803330139416503254708446371518403795119690291811589899798443568520430643096541164530494423247781250208317335412567272420602640270772653289599468630158265662164632341156723536836704821230349833053368573188048667068894378727708788702556553692501404999148763811547610226817879772625455028461706495382626513560092883736691836425817635414412779286678928823416176578750520943237301507637166308882368145184869598936615929679011290632457301088669124067583791693267612357743679686230632476509606844808455720390378765008347976988376600514302770508383649107323189571742666998888651559946817907113267076921138098537450852462611243054722022205998207049152301094158837761447514383655766068763592565741404561942108564817992127246286436040648692487265999892776558117478998819389611100035060482491571074670796305103888380087229647223465759068283132751874177954338696619613985702331185381249833459431606706545795305836404990101752457624140307725083123225952394078792654098829816158546573901075985545867793346289359195191747407417787965639845687236321628106891969751532267022341345171118771486205414852551297891461967507895698330505305940379108924749844270080242546973867797927062358939413001811175057726232610269708023737430779519850963914841335817108513678099944012012941482267574708644995950499034155550615114265518038801279014457324447012849771958377614581974804710115658257951838591695648873966313409913264524171710127738749852536010482328359913800979546181543779459300161222617421770147658288530953561918943794677586016791083876773353445787042734261637502176080639439496110818537268352833738540045816858817289382840360421801071463301768573616128.0000-681298861074864153602839661559832775850513791910553733353019991845809631038896545956935247011818699820288693459117047523476260135644100184254953465121341469222073380798392925556637643372058227772705265045128681676180583796588348393735920280870097810135890811464964061957646857231038379871666933258383482686863006388354261940434193567046167370575249986062490405212945953289763857121295611621858050359768388047531671826401420192949239733627875566596139278293376620216881537757458571104459054071487830046809264656364346005444552191537255564414959828780654159355392215846947570935078265248105431721334316264966965246132352487240617802481215247050378712507542835890288320035321193377692030134350675028178860279935940728849175001351055925674123118292399960120931766820782827589315141367076443913348826988109693409330040709401257995183953614258952721858763499533991565560667306183416783908091536556432394345583028852183199330201906490925518723792721173156815177964915729414472890162867638662958348224937576446140206348460143670823153361378640872027071116327948212946031476393624631389475474596878768373520976005849442327800102859988661018654168356160029170177696373681970703215196982752378456913275460664582446277592189259185814224580073306022087535159187781794976892519399750444507973096132001875902324762260035483544314508393855089441185397653423777521705317096979426455062146771161345542093998427751390859822049092241442460945288576026129298129549481048012548035021174053568739950923474354941035396833095309289428785552933711296937633819378026005804436574784157763587155690823276590510544464711886710664371231903496592440390004109771544543937870960703897832607317656935439183210381294357982347268501943582697261791460109315544307032325067950460372332083892592165979400663175879862825287004447410588806165962765434521222992636645756967892636804417976198495455197332360012239724453697558233644412854505437433488965621301453556896515100060231178448718888918138444444827182077774637664701989833469525276130104244244985304060868439474175349451364379140165639042557102158131617253037249024208122912708687505541879662176413255360029203694142595763928375349397632362702513243536997012664011092104594649482097664478840926494066138735354631938728180249883937297443177603760442579679201542805269921324127408509852355771505601834187296459336465818505597927452731333654116147591937806432761655212281187013960316022495961754531308841517352246344326965307568720364749886721210814638729829165781956472583613804724087268491953973231997817047953577695029028518530707901604654880064069595434489016875511820505688119025956689972331320675718806896494275903649757179080863693808810774973673342842482980852218040087578540080948617863736673097663279461211726716079836399411052616931785514901186496453837061272984624423640941833899872151451016642516655467297124073929158410772609045372579013496901448142379621410129015899651748338468386396604025506698857110451046626813332617013848360906183954930420060420861168448858949380015315020647336340230034455454390527732520008180311843921445995872108343112658052872440203026257819440871572944698462877501597492677407921631693826710700588395934641835790725800382489969817544369049559335706953039909297903701369286951698437136282764879417843581868443087886579186195759334310312626208915727267552392707760776151774687407169976864753429287566453397018739368048647827149378083894783561943565755138515693146785403370233902915072043248868975871652855811526960693499403275112252252719088546774214768887271155047073372564902275947891467585391832573069853181681094319677950046143229050968217591690028139209572887275317320523037548311640307543133480423808069490069315282872948813662412810867371410809932025603032453466822986109637065082181377056788739195920729944858204186027964218310156012214735396709149976511612944844924498859811322072137728.0000-681440127062765777699689884275236101162692350897109408132522088576013326852723802120100810637328526382919861239570283774761875791981548828519143783981546629821337332308853491134786719147657868125426518811387484443276099317857785446937035645566940266293174068591171206745163673320719175880711018680627337596911495615209345260176413279463488443176431961404466889118434414950673187683732980731508927006655853260782551781548494297057611152618331135273878930381586999735902253195699281996711529615417421114593991443959050596686883346800088409959466411799964717581084281587868050173067875966705536269928352283926670171602692640933546512033456238494325895895259895024584339769286731738793449386770166748658666434642813190860925327802487114865306160159365852044901180471940695852818245800240135102421558912542365145753786312501022127678866483915399034246052005765366907004089735127926904184916205657385383075640816679989128444745739182998645613208646667283463110443480369340636461956671306013823093012451520205106509223041028674435509113064134024188473763455684886477254474312529093037303557220974489117637835143332618618478403821984736899277337244584053754105707905579214818296982358337029538306234532234632136231584588263047103465791693501478537106835848223391308712135967786695209869562738477554814929852802362450862156675206915453957088695919652783593645985186101430523395473814086346592094405883707028540753506867335219863848945919000779683684648372402859194278832592986460332138480574488972007381089224216410179440962390180954554029513909848896913906087897417256155810365771624578635191294314476764896680092519390792897729205312217219352256231421808635140891838329865619277072689454290267944669332716709816266107246856456997580179811642835458782644155287356122988743706108389103562827456291936923963143400313002938243878138440960361948512338547250622246519194510972984710957819007526315584221545337071492889811337768698160106454732631471345478758579529175816086448037359968933212617957644812648340820580852135187625285543213444362377601249127551726562273828769881740247096884538604299852410254433182125621272950188632640123918032578777659880817664717260066579429511823134758550496774612088848100797069846915239242222477452293108132962000408798517402604535968734115561194526198327409882067612446644604399792932149748112994810069374284338200210283978434072199299186089503430957855846780862195899882518705371749804981614328436060349061861368034911029143364251905407120089843795544972436277930560388728916955859913823436229474271326130313736697413058753628481260456162615029229423180525468461826929046994858254184903609187615964402069995252309060615207780746021925693366098187415337129519940967103366450624518728208534067739288678049029114453913369988770961325498978645732581047286301205119532062255446611954222204379492211320526167474060747490893186826708870447740856193683600012157944587190408494227397553385279399181573604089832494905148218105798217366067942661451640176093315956474919604924384696036163635526016033546542085865361977490644013063117327603271438121253090350028086431763916256286471706374595804753608361004286094877256804741705364399021402316942522460300853204851961557605438978643945963447982676074119430544200496126388334511234440906575258269620553828902124595719258262428363546193641081951496914258990449884114240139830126411869324528907303783917308152950018740455642476242432300202148759798522420262275942363644910628677392061673454725616530010684190154078411568263011215824095912937745337575676581785776563676925954749739316877891062467186883484363846664315238081726086450971431343561601411837340389222876233456973157722167640553592686476798024112003648989116478521062700160996676036159513090699099661061523831255132393930563165137548445283690272991291849572856171326792790480040386728393864135911357347952293555078963754835116032.0000 -- C -nan-681967785257304928670639891993658022604841173937934834066610015001072108798684482437998018906615565995628044259920186390441810817740990056596402125570897495388898569195795194601578689353510350850978168235027798435564770054049873343809734233937638228129207670113669862424386475224590162651671131092723125543824054710846895642903940612648908482360463852174921153750767981458851168688382855222154476291579756522824760556223178389888380713788495777691950302344533664293607128374819688271522324145580496769096117856260190344127983113786099228967697760738867406856747147217238715773760578745240710484587029686289191803777143260536984984404206612125715786952905676226116876199026815879943158778750792742027794841143455730572835818999395649301966945770337107781802314717177646654697253748601494894641579223512531133458747045718328507742788523412703706369752073215292373501676915117653409225397560725990354538572901953560967758293852104490376179076335883524793457364580879130117225475811723827290805928657248541809600114980539467066977273608216375544115005658286292158691568381080221646064663421102135195177082436406267088649499664184412984576952879180720701287185196162983996300101660326310447059907724314069204443154574491887178229477224148229803163144484846339536288401744681598604966250376260674386506240437525503248933866593012446182792804581640151799145732840560263417473419536362816754229999379247611697552907996128921788309125775230530291312609766343259112221011705780052692322361882995884154805755108225175677440565084456595609927665837579183387755624154990706069203875415876100878458544572582893475999271096712825376265404170656537876588064791055590466989358084589105659147853881421589785498187314779798385496813830494200733361939859200674697117812974503525663119062530829249967285384798927470833010175149826638207540885126402940179125535356779458818485698202041002961508639010916093977772921461848552398348966643793034007329277562559377659731484376390396127360698547539487590889907320899765537305293197318205435842410476718196671378798710566157302052350729403919345236794590538877353132619922289751826687399745507809730876203203415020944043476934525160178069275327701954921053558292358686041574741978078140002722388388347422577136682929371226126093164618575055060693447533600720457712863560572176246241257934619107154082860409650945384950004614596618724766400846418113641717760878278748790239655035594730828517635429972998321387890761898769583836688199871290234857053734885711923349093151794298563427162577633595281411985014005146472457385565012570386300536992448519469202992199084550562514545570458506046066580579465664900514761957728429452928259590002577858179653117838147710685002659996365870679582045628202775788024126713803371529333220792003393942552826752876939730289906917697939011485303718476034571294857716411824726210691335232121618568023034018116493481867046995079391612749931938716082229464895607793406514010571369874471824845311512733885382806253989452116721374464098355258228487322197593065795789354370424368881555822818680719050641104417682997785792706784131401302249311528519755559038049357732516013107549604664241201837899186346267299387488257634940733374503783348968829412769558908753724661993618639583308873439123870718728922498474390960857999703237727492125773466915914903946924015064853826266737528216839100849209798627740767574270599786237984808859539138171955021271249633028814581220868539230336798440422240277355601252930536855949434861419775035806810767043794573931877824885156384012035261507895070314693024665336365089751064341781629942821396398008720723732268190667136407424989887371923732643798923323798738647186865441813044906699242930562000716898195877067043606799819458987254400119689713723724440739588574325069833773681748179141413839991643260093497420045888541493708767456589824093922374523868045360354788638720.0000 -nan-680347751644890707534030346982312481015656377220242479590434197611136944285104083992569864788036770822432444519966228473370848803305544980226117187592888061603715146154165442129837107717150403547265588884013531148749070394975660613798321191251149901111563469130662188583131118319333671954395690470629757278618986332518797793109168386623636569581736376301605941451748178054800276366750138784476974676147908266303063944061052021952233510023970638895420305479645968366170393901081123385458356925903884836998362246210551521758005378770241816249374797705124980894050171351853595828514956948193056445389727758608822082524198581234626103059838526339260061124025613187319118934324783727336865096020224911249001759823682988013434568857488322652661914381709877208290064625479755554826388731654053022954478304924612625852145287149097102256826664105459388847334581594604649152663291400276957995254681005037457180407217937944441997880802348492013693925193464678419765849244848513287810504284596577747957167006431792192760104801292663167935366532137374656230212346294954556743812088700751701301171107025518167771840356244691079182681364912207337616254550955471864566967867176649888929351702211207403340328495645710597859462409538621581478173084686997569401105028487181798364343788532994447493743327353099753035285717186624947045098532395605875135338404104317974153191787584904820647674557511512962266048154658422019408682319889381091807138753245434187488695632287386862663503935095368108716379597476205700716230386106791869114174402215764607323845234655274193649993756453434620714580167169661206196657682492634415401353119070220031979948591464762296807434050825657838852690919097136170753932539391371025059647084561069282919952209572581422631640839961837598797084068099831401904370337936723086506540785013598406367353116163096798149030909452269963432502295392526991082461945701595978129723557238620127108134699382747415779403192595770213975663774580836274512783743985812340511375176429013183468349012830894943977778982110631567619152779924615491068175267615065569397923780364036809262401537627356640302491547237672266513539987402218922194220117398734548756060572539938857136993421190301061986087146383794919057613294951700529415376306274888756612949560931249420482541669968102624116073667418240326057678032264866421752980846055988789083533882275608864193335619114491128718112599764748203730609039840195684742930635652725768824418864089684960995760812726119327450953391256315231515537759661109186120214402990870496682352708159045020915970042959537524892287308085847113779191735470708298131950606623367627289697929570356460989329194318348457821210568096504042125202505421779774506437827747904589522254583719719542969912751399615280253990788948393751954700256236084313063793204669917988004678642460817958399043594179884069303618990572599948414736890830097284639639082638934320823648981703683816895512759658649758174154799710717818857163376228191063145547264323924762604587326303966238425166689639638169865098283108018835175400035158422868926741066707325918789242435649886865906103284224575687611095699056440348007904452438505284327510651518039045350010182931926753325492932555919064164779839210485930467492860561902930935530606711115243875368230447377303873033635491089769534361418521192573282450717189837398420555568339456724814685546359186361570704520055982140873131500623626633426886486471505444140149452045144425408419859825199636338141889637213627530123277187939404647168838037642501827961713386952211684284481021162227032404930409959624908951968678066408158970232011626958213169098108203845955339808354676417753558022989493025705002406878888884384015240242184141358655557324433335203843070885019966771623098732446475548734333521200136606427933481442285198560543802102421780880324228013702183283051917173457636076962259941385129224965386275675189450570203136.0000 -nan -nan -nan -nan -- H -nan-681959335756065016795399708909095348142705551990284567122457946825036774871530944548285256505669897808030670323049361923666137547303498255627694708347770815524619013089216775849062133566650779071892617495913882665064074911566850353904706506292373763555613838636071910288866540273285553705893496296298851374394734195514262247614635977137756609594651240789974844158862840872706030103254715219612557999726862428175960056938144643205309826890880413262000128554614322077099489457685493495049427138567069718452118503171465490785395916819387090257837631675859967204044258029649592482590912889627191170972111351722773345106237447796917016148919968605064211604911722420072861835186733479573305710568041634073723053712273326297659252436887085905703200120985699286494258302221886357469428553333313635099226915435967513502749437932049380668822673542407428016634642413670744827604894709327606688747007776584308220585044088297534839663041857363991701683710030518030419404206460138801157614601096598368988705501848642756245854678718782746394388056273005377141541818974023117946901292486150881615067155116090178299310809992021458045262238021431765498440638781348921950929526794656055625441201601361705324389276192911276601182654672456921044484705271708085114642295600422460026047002927218300306198935621613924533189138672130189914234863325811898003116985043235473879412531221321028856951919949646540917695164662142854015642263512294304164695719939074009707338510631942477449142658290911557969743340849248224544722800124376093249757820886481972340269996913395676128384793841934730094370775572627135523432017721406718858138791172016698515489709982479552325407715935805060124775811217881711193602869720263210626389511015283606684426658155296953070867952936603753559041644468999144283019472388953357405287226171392275070469678546593072095541312158198988429664901411239653844106597852555050473316056781240096472821126975274160054812913170817620613639869471290784943781132521956572350303754575537520471781208602925561779441892256340453096967021908015425395077119997507354465241784771204287500452118806762509200191614927987897126142955390690001718391361998566760261596091277967130335074516888640169032652295435309266773837441921592446890430953192125431923891388532972438625598592319848733835554181979871856579169284487080092994589706680050409327966685125075687926707655884064730866742722070943912035231783835248942490024864438843257229759785910716496747734446184940172655186285906961162815463514241711928502663237452137189615994665090526510136657048109473261962115710235185044877687258975991749548723167048922547001011234118609572753460842980594123956843930999900567635642964683817162057137849374123385452781206126659538596195579674159837780857329588835939581095257828410320810844239709425381145386414438198544325088187112041064727065230377503167219733481419910614400625058119112047373270002506727591515917959672761283671998215702710325991263863481391203977364176254225783817845133072721043106675916575812357780177129760322383142124356371567945201349570630615300570180848403786413172943300055482488200954024083180296409262866554778004998288515359114748835920104421298787423619306877897128502187260699632714055348299945429550858922834358953429361808026058556052224878201148239115163240096587062357368011399360768476705953088159718672232862989466650846720120758909194024472952107856005712221896084274598147761779338354897250875108504203559013199803481271656741764958562311198476166422377046666254331741485615170439790036938623464425330459900934316913748785549151561348111708106091548987298450948591186160809389245319524497187393013819826040852218340778395308367094641171316178540264784869266534203692222269891267899082186591740902177069702998837830562814750362438463867171967289503319383255273206186500358712083052201599910132642251465707633530757432694939358846661951488.0000 -nan -nan -nan -nan -nan-681440127062765777699689884275236101162692350897109408132522088576013326852723802120100810637328526382919861239570283774761875791981548828519143783981546629821337332308853491134786719147657868125426518811387484443276099317857785446937035645566940266293174068591171206745163673320719175880711018680627337596911495615209345260176413279463488443176431961404466889118434414950673187683732980731508927006655853260782551781548494297057611152618331135273878930381586999735902253195699281996711529615417421114593991443959050596686883346800088409959466411799964717581084281587868050173067875966705536269928352283926670171602692640933546512033456238494325895895259895024584339769286731738793449386770166748658666434642813190860925327802487114865306160159365852044901180471940695852818245800240135102421558912542365145753786312501022127678866483915399034246052005765366907004089735127926904184916205657385383075640816679989128444745739182998645613208646667283463110443480369340636461956671306013823093012451520205106509223041028674435509113064134024188473763455684886477254474312529093037303557220974489117637835143332618618478403821984736899277337244584053754105707905579214818296982358337029538306234532234632136231584588263047103465791693501478537106835848223391308712135967786695209869562738477554814929852802362450862156675206915453957088695919652783593645985186101430523395473814086346592094405883707028540753506867335219863848945919000779683684648372402859194278832592986460332138480574488972007381089224216410179440962390180954554029513909848896913906087897417256155810365771624578635191294314476764896680092519390792897729205312217219352256231421808635140891838329865619277072689454290267944669332716709816266107246856456997580179811642835458782644155287356122988743706108389103562827456291936923963143400313002938243878138440960361948512338547250622246519194510972984710957819007526315584221545337071492889811337768698160106454732631471345478758579529175816086448037359968933212617957644812648340820580852135187625285543213444362377601249127551726562273828769881740247096884538604299852410254433182125621272950188632640123918032578777659880817664717260066579429511823134758550496774612088848100797069846915239242222477452293108132962000408798517402604535968734115561194526198327409882067612446644604399792932149748112994810069374284338200210283978434072199299186089503430957855846780862195899882518705371749804981614328436060349061861368034911029143364251905407120089843795544972436277930560388728916955859913823436229474271326130313736697413058753628481260456162615029229423180525468461826929046994858254184903609187615964402069995252309060615207780746021925693366098187415337129519940967103366450624518728208534067739288678049029114453913369988770961325498978645732581047286301205119532062255446611954222204379492211320526167474060747490893186826708870447740856193683600012157944587190408494227397553385279399181573604089832494905148218105798217366067942661451640176093315956474919604924384696036163635526016033546542085865361977490644013063117327603271438121253090350028086431763916256286471706374595804753608361004286094877256804741705364399021402316942522460300853204851961557605438978643945963447982676074119430544200496126388334511234440906575258269620553828902124595719258262428363546193641081951496914258990449884114240139830126411869324528907303783917308152950018740455642476242432300202148759798522420262275942363644910628677392061673454725616530010684190154078411568263011215824095912937745337575676581785776563676925954749739316877891062467186883484363846664315238081726086450971431343561601411837340389222876233456973157722167640553592686476798024112003648989116478521062700160996676036159513090699099661061523831255132393930563165137548445283690272991291849572856171326792790480040386728393864135911357347952293555078963754835116032.0000 -- H -nan-681959335756065016795399708909095348142705551990284567122457946825036774871530944548285256505669897808030670323049361923666137547303498255627694708347770815524619013089216775849062133566650779071892617495913882665064074911566850353904706506292373763555613838636071910288866540273285553705893496296298851374394734195514262247614635977137756609594651240789974844158862840872706030103254715219612557999726862428175960056938144643205309826890880413262000128554614322077099489457685493495049427138567069718452118503171465490785395916819387090257837631675859967204044258029649592482590912889627191170972111351722773345106237447796917016148919968605064211604911722420072861835186733479573305710568041634073723053712273326297659252436887085905703200120985699286494258302221886357469428553333313635099226915435967513502749437932049380668822673542407428016634642413670744827604894709327606688747007776584308220585044088297534839663041857363991701683710030518030419404206460138801157614601096598368988705501848642756245854678718782746394388056273005377141541818974023117946901292486150881615067155116090178299310809992021458045262238021431765498440638781348921950929526794656055625441201601361705324389276192911276601182654672456921044484705271708085114642295600422460026047002927218300306198935621613924533189138672130189914234863325811898003116985043235473879412531221321028856951919949646540917695164662142854015642263512294304164695719939074009707338510631942477449142658290911557969743340849248224544722800124376093249757820886481972340269996913395676128384793841934730094370775572627135523432017721406718858138791172016698515489709982479552325407715935805060124775811217881711193602869720263210626389511015283606684426658155296953070867952936603753559041644468999144283019472388953357405287226171392275070469678546593072095541312158198988429664901411239653844106597852555050473316056781240096472821126975274160054812913170817620613639869471290784943781132521956572350303754575537520471781208602925561779441892256340453096967021908015425395077119997507354465241784771204287500452118806762509200191614927987897126142955390690001718391361998566760261596091277967130335074516888640169032652295435309266773837441921592446890430953192125431923891388532972438625598592319848733835554181979871856579169284487080092994589706680050409327966685125075687926707655884064730866742722070943912035231783835248942490024864438843257229759785910716496747734446184940172655186285906961162815463514241711928502663237452137189615994665090526510136657048109473261962115710235185044877687258975991749548723167048922547001011234118609572753460842980594123956843930999900567635642964683817162057137849374123385452781206126659538596195579674159837780857329588835939581095257828410320810844239709425381145386414438198544325088187112041064727065230377503167219733481419910614400625058119112047373270002506727591515917959672761283671998215702710325991263863481391203977364176254225783817845133072721043106675916575812357780177129760322383142124356371567945201349570630615300570180848403786413172943300055482488200954024083180296409262866554778004998288515359114748835920104421298787423619306877897128502187260699632714055348299945429550858922834358953429361808026058556052224878201148239115163240096587062357368011399360768476705953088159718672232862989466650846720120758909194024472952107856005712221896084274598147761779338354897250875108504203559013199803481271656741764958562311198476166422377046666254331741485615170439790036938623464425330459900934316913748785549151561348111708106091548987298450948591186160809389245319524497187393013819826040852218340778395308367094641171316178540264784869266534203692222269891267899082186591740902177069702998837830562814750362438463867171967289503319383255273206186500358712083052201599910132642251465707633530757432694939358846661951488.0000-681767363870255445149328210431302237778113902578964081893333454749489807531689037157066432808035339894918836770905521515429491505776978406222329203238628506798371896193597310960564542967044301303261139136132062427827386920826771241341548712552497562058531025761251349115629272410609664555955281479287642799122086158370635435439709507284335675291657757579668376765856639097694747122537803666232956494861959285338846898249597676873261777990185785858689609546335466066249396398861704920255588943465214968160197000053052428015596484133274500615176967392642024340427675278790989551554204042885559032087239298899696214391451302538503245683634343669050661810713634264192289099548543755806537620678869405876856741635495696854349954519049854803005746688747746761246045271033675786873037780621849707749848954008014454996397761259175622005204659566642977656466329956743235368215631401331514536756460558255874799683336411602224163861157256317864880892204864100388622990538048435803240235719688779541536095311124179905094201330939917571093508123987492349818005520973824286888613491306139288730749128741441667925967478070620591371258808544306036092563064040392417681802791841293090562656211289834217057722736650090789131730518798735665369129415852788163149942439089220821762770056909645673285679370860322980861616102934164285379657132037386321891823709536971142163336896519239908020472306052867416940752928873174874330790320567695996067300368931413394107968152679340022583617861616933536010660938187245916547204007514271641239040039411361232706746873985645312994892799281030622557765954382216915556509029090260093721368100637352465963166442023673618452944568509909090853404834960348510787264075654284315794326274538878404120948059463877034744619874810988746424872567605259895423209836150537666135946267299960027349974971307460106184134115857232496033140478368010492207738075322826549886091572123810918599431164066399832217684897785883934598215099522069229612546867426696271107784537780616218898527268265314045360255931465328939413799783636309087697552909439434195027657899150299891217882987466479581659445147989335818908678971531524802923248677254803502814775047288452693662145557301449493250063627027936299146934040824703119134625178195716388626020986557470929229432898799755535817125276323251219982689804765307461270505217873523942450333574033770944660755511623690818075185687774044026753171935960152776245348320463703968427337854356298022271622267755068064889311388791213463860230094124566837004847913435006865425671821172876150885022482048526960752511944986977143498511702325319252806959590337883696228143324084259629647588388787184645047033710609094252433475640624899150486019487300016032981465906738992438138285761389329781629762813227954491577731220299696282576552634109407154545296449268250681364529575777101962146757031263346737336269007641747678593038546065249949036572273357749259424848889774671642881439247608795460497129876303418263034670036884485843241221000790813709836520929086235325197885426192694369304660420776504611610222612642462542685939097059176178753788877469637524486814629626628143251011896608224796476940229709618057717047791544005011521263236787186053819060053718866317753502985462917089606780707086475754303400486347539749156715852698191643977976218469274202594501268209491367071134286887838482292112535541239717270975570537060693073859695299738386936812420967367046111748371270313618498921801386014275608844205883877357794894264521894200438541024697433944105228489881266356286789465453565761275641921936730917887849384505946272618723410755771301684270139022827610857910140392925042651287821474983160796059295747404261348147683621966725259213717597777867670813709178070100173588955865054656885655461152948892190636035546734895443707973276386933046673071774591675818618116951238438759813443587347952404904149839099352431524491296768.0000 -nan -nan -nan -nan-681440127062765777699689884275236101162692350897109408132522088576013326852723802120100810637328526382919861239570283774761875791981548828519143783981546629821337332308853491134786719147657868125426518811387484443276099317857785446937035645566940266293174068591171206745163673320719175880711018680627337596911495615209345260176413279463488443176431961404466889118434414950673187683732980731508927006655853260782551781548494297057611152618331135273878930381586999735902253195699281996711529615417421114593991443959050596686883346800088409959466411799964717581084281587868050173067875966705536269928352283926670171602692640933546512033456238494325895895259895024584339769286731738793449386770166748658666434642813190860925327802487114865306160159365852044901180471940695852818245800240135102421558912542365145753786312501022127678866483915399034246052005765366907004089735127926904184916205657385383075640816679989128444745739182998645613208646667283463110443480369340636461956671306013823093012451520205106509223041028674435509113064134024188473763455684886477254474312529093037303557220974489117637835143332618618478403821984736899277337244584053754105707905579214818296982358337029538306234532234632136231584588263047103465791693501478537106835848223391308712135967786695209869562738477554814929852802362450862156675206915453957088695919652783593645985186101430523395473814086346592094405883707028540753506867335219863848945919000779683684648372402859194278832592986460332138480574488972007381089224216410179440962390180954554029513909848896913906087897417256155810365771624578635191294314476764896680092519390792897729205312217219352256231421808635140891838329865619277072689454290267944669332716709816266107246856456997580179811642835458782644155287356122988743706108389103562827456291936923963143400313002938243878138440960361948512338547250622246519194510972984710957819007526315584221545337071492889811337768698160106454732631471345478758579529175816086448037359968933212617957644812648340820580852135187625285543213444362377601249127551726562273828769881740247096884538604299852410254433182125621272950188632640123918032578777659880817664717260066579429511823134758550496774612088848100797069846915239242222477452293108132962000408798517402604535968734115561194526198327409882067612446644604399792932149748112994810069374284338200210283978434072199299186089503430957855846780862195899882518705371749804981614328436060349061861368034911029143364251905407120089843795544972436277930560388728916955859913823436229474271326130313736697413058753628481260456162615029229423180525468461826929046994858254184903609187615964402069995252309060615207780746021925693366098187415337129519940967103366450624518728208534067739288678049029114453913369988770961325498978645732581047286301205119532062255446611954222204379492211320526167474060747490893186826708870447740856193683600012157944587190408494227397553385279399181573604089832494905148218105798217366067942661451640176093315956474919604924384696036163635526016033546542085865361977490644013063117327603271438121253090350028086431763916256286471706374595804753608361004286094877256804741705364399021402316942522460300853204851961557605438978643945963447982676074119430544200496126388334511234440906575258269620553828902124595719258262428363546193641081951496914258990449884114240139830126411869324528907303783917308152950018740455642476242432300202148759798522420262275942363644910628677392061673454725616530010684190154078411568263011215824095912937745337575676581785776563676925954749739316877891062467186883484363846664315238081726086450971431343561601411837340389222876233456973157722167640553592686476798024112003648989116478521062700160996676036159513090699099661061523831255132393930563165137548445283690272991291849572856171326792790480040386728393864135911357347952293555078963754835116032.0000 -- S -nan -nan -nan-682265695965478546785128431491846609169376278047230279488365252038263268772267344146838652300706202087237680664448969920440770487183935986134504126339625664069893400263570382326522364224732087019111593480514037966202111220643867550191867426247595742263565501010315719511483049764335265157886525525529123658475306399255454551203079060552429143705321180013962963448767453609250471917000133238661282507887488975511781821882687923729206608765816976068879090097504662287125543377493009582601158947447566528763726567180156187514074819853768322828582152040594686068034908555564840941888476745144186261108579464551832580326743386022555426224592348188861006016784867718451918266099731656036107774089989910679053154649126875991535223990866223325860449734377892401087262625636245513951124638106797046921378238091475186283179031262711207764494765434578753705900315854945402160494569180239021289856077331054359956378238031173844509834724081219361868976275663072615081122721999862034281195548418785226444802519977418273472613285459952884797901683409759449925964523795976156408562738070341305924678225172853387179633931075715224625696829201247281789414756201448115267199367132280803876597607170040049945873913732425711368771490006604632218818657368890779077128904891160089408407961152571780300918247614896463004909210361105039666997384259463370160319346478281405251036074519582653168764739222197279215619703083573586002396489455079719638232420274237313249340126658015174809264907297737324916744696306729488330043094895814441015844417364613241609532965641742823298636843695695964138542061345994005719194456549220266824356171529595446297129363665883127323699213415911814628314447448119236699349848384806952119874597647255583326938856617335467972354302364542677105882080497900375566202208962362584151030599809105117303061555650466714113932687415515385608381988368026837938118322011795628246982151153834845073278814492634699406322868001362431547803004831099441798587675122774253153499925515434462437717856009028137756149485376922017460315358836365882711455783333540537936536568895957651785853068309221920678394511278043684512441576031245924794039211149207399040483100076415869809525262005456971676319164059585042997798130210944342579114397031413693530677105523663897762187538910039444573747004502610406657662666728272320532351327701968659892343079490218620884333311445535608748384398720150125755181219897167290813800751985585439107147762553391020427521453541791260115525839034610508761423787289332504761870463030618982921322658639278371879780691124974250600630923500192398507205357276273918172565735420892365141268723728372443077743704802165116301677907301112982475937435976847100959960283875793211446682819755826536262256903767145916397143843102277975129264394729878424904891006126711974588443991057088294158090414826424438226684476845434510056015848188145350884240037345159619736579081081120841950075465374166146691788006465608255061501070795600820904109534078487372585888777005720994320870812724435467505689682991206367309728603559726893921845035526252679746218068368804609934319005027949044123902014139260876992865374820223420301229909541587598766970494146059079630807806482081992500311199459571806889115222945456544971755986749979678678374656624692523985330438141476016168846223954395820091361926075678729763053749353236259120102625844817996379496956528981477669629604457257506535794070791885413974029054441497594393394994532691454962959896008024847031759732109585170584472461316580442189571633949537423253098682590343661106759164840059799412464070249689533469353143973338316000648682643541841819483387111086767293687364790586630907028688390706789258733221449346679314165459945252511266128263977828532807160821208150433019099922655398262064890522660500880248354372443678584752428949629273934669478937213175102007206747579027423731279740818508249615929335349248.0000-682264828255755256144010802142161682551108902126118791324129717011140727915464163616382108130278596166663476638860457972035481050048833996917640449185864221851349409159532086115406029560089134012211392904503152877482889295778712998117654354153085379578870581865052311661032474828802881614874942076377378559609225769502520605920783894960569839769025207264698375490901844391597717297498432147678194997766503375154540731929040425158098556030290641845457815162850867181229413802475116111784845590710045710517883437359839327474095116071911874596353395954258108979656327133304691633671939674944106329963370443682477761884626518729498820238697730855000968777700582446154762971311051372556432915149391108142454201248726903494833839265866959091244178873193196078067914685302857758093835270309922598537610665626702643765634710299151543600356228776153915673366691333184392797527529999610769533979579543723414009121675454671262329077311396036916240583046100270814144624508205662083111731085640290566664151702272940306298090080191719177406081336927553245311927268156222147704008636348767643259622310612356563400118984176353439083205854306903827880653107990978853734099353532771091922202440761690990949624461671365008529354217473964993032287050487121545511362525408631325655445193334560888862943939973271279635321765695125033712128903834695250977739941623508036480826885986884769055432334527867410989999864506184306257430747285696170436626758826673845497828481719620455836112830597121076591105321345885929169610788828825935569547971301257219325960916812664512117027484866351444147268938584687420257310788060199647173808916704079330023049023779095228628284295882332961813087219921771235854337346609728779662254036208557803427853021208429872675055179111699993461150861570015803307138544623995001556368468903659728743028380258290076445511569759718382518489504529456184302766934369543163290052100336429273951804423460480856598733229956605043597265550565367247349159714419180822636890546371430665619954870490167618501121612674580271619884779140396512092945601786155858989567483133087308102843292115992103913289058033220624466228513610537922628835175449279195524527716809315756381605156096176006143953611349634120975840759406427845436361959971233758017362983839761266084107541733646675403608787758296958798932641114043986528432544869165367887523648129898132934183659819028047066876427349626066069605868847369881216028823976864378191306622621412074318298510932790696634077217020881228835358586316833680260991114754003996904275198443681931400910951587475041836929290889060960452424901720430808319641687186921632384978474061788373872461779034403024948758146952766247273427174612700459493268308855433510823358993723424699709220679843319388344945981527726597371154373501511178043713575801317336604065587354747296532139568030912795910941259068201522400289894881572104994471235732873924110997017590983265203514978507729982624577606638874751482988710497991186711646357355589403026335541682252229350515467941745576401783555215525395743651479910994065375164930979206184364205475109480531854055173375769723315157494757817784974011171267940342318132085140366285954478578381770012549515921638790483382525776266304000491799585913490701207485608130547863731883011356767449015760971669130178491236621407721168595895566415190276973041933481720411755097785955020912271136427584843972153662650579111982193898761240281203042495260684395910644769823990190222199937229112434094279168561208877344514876306935502251256386453616557972529639920904130914946893327125161857122735513218387722506092387904613838996806471292751634214061038157144012097292456478401469120982696418834198565943463554034091679571606534213332189995913794859052370580031413781588609733250580220583730903201968762070822807006481196603300295218931090249900976502170628440995977795417446762343939216139298392727448891424768.0000-682262547850591075399472393989546563074969015487444134285800077848210378652896074021008080142048066053392306093681451112850053773888431555526100242088960953482211132910077914710824647179544101868991117256614356560650269054412324178372424865591700888587776062398605806522567083515464320509732873069581988493152674075552208823274918523030431995685327438842492709545720245876033264697727821835860019506007024130486031267121981173545010480832059640087781519157918198964921973240360381072226980140681595994733118081689499758798477618484780562624579846659895034161403104355265071798385956952158448408118832050498068774285288807658864449546693430055922521166386330863637223778503562752282039446351458375817707845093069022762102267711253562364744072270302471749162926349649870364781852719272258481112056489967412653863053055957595814926279433228738714456371244193673025433270663034981419190241688300242316991692742491882491356864690543531860675007301728192313668944902710007519776345647798988110436430488335280943135432889455384105321111737408062118900032665273920428376505149338349896216607846473136568420053934488259879199886437354983974594302537051880884911319006190000136017608858098485925893141186725276915529886634276166534737686783102178506521802606413321931089540588669127632195391605660386270648899401407506589226429462464224629950054500402935254017816541543024251749066160802424408530295338636807565525492964143718406286024531593914376921813580993264706671451233607549845862152614470153222720177457811023076393816810543969904899490491440467202141289094699044563256730140835141508402459141655066865061457764624207029803289823933913706988683320749246837824212925306079476731903782153718012776899229834842250788518801952060814275001400410293901830726346166127287440590088975051884593188918378870010430928932448646367312546082934175452528545697984379466364630765921471016591502018384233111575966952904591390765156972668638889959242920988188205967633097800314421432342387860614117939388902234172398528422305906453232136387415976545506691112193996598100360704405302173705185861724834889234942028782400615397687699562912492741889138354255508469347448476511508520040572766698247166558329405648256442609495274913053443256562516715900414268519148809916545700868748549485326104403972682166196584593357688643506160788306934510297284867753913701088917292087653487141886094927670177014476245598918952270128868256865497759193629756053713634752587419857262984327395341789096979487099113701216676757917071588075559320293760548685015997667324274342953029340711732266475352701969485695101592279854640681873354397080442052988701046851156737295573103183470560282684833255984370076217917217722759954363512233179017592805370975774022375009097514223629011804106333784389471910954692498076959356238516328929922277012370539367441702551379038597965775035190394292222910988062979642486086916898565760110444593496715755104360576920736175309075426686638248232571917505937389454215736212462988578606836644826139784142515327970867082702497322321098440969099845683375027809930786858690786036893272191502062120041326624285693994573093360334254992275445750271394877956327705351473621975284656571970024040763872771418947956179545065858761218617896513263216351619923724848579082999610682725654033025389295968551909888655739424713544599871105410261951353048206012848942246370725742898856611973281601376934139585863200314238190573209676180592314310131436111214302016219525975039794682872786095797781973002279380440457412410529063850058085129889327972884293101145000633249510044546643676950250160032102179023328719529366086447914704285151870272747283375398606917383316384999832879316136869410564140600901171578308345567627991531949309937615758829503503333335609221263422911699174618360206329094323813202882095005497939267319037093980061501335843252613185591092200570723648988042493952.0000-682262645645744315119222469890765880611657863191522071078762133714401188392456802317165371953446879645567473560978163245074407734027906805866658612985329501190469243526095153390987057710873527580424821356944158708851217076289258728646733815552699130758096088710617983196877034872215740553283449745703374557776870831852170350536147602858646393468249742057434753271485792216680534958485924437998492849274288050698206174241078501343608907687159160678438144873704973482712174579577997638377345664319184563828488015482452592823660833350107668222220093821695328415911865202069651105226992661666836688402178881823578169848253360384213617229074505607084146880574922404211693078328399100011272240931178163345858613448188722949080046292818098378265019250920385717754786284679968256807554365516291837437598327413781507732782415621201309467489224788610369278915157795479386862964062418562185323939473356541072340889102280697072856027182797397896578296403805240323801018120497377207761708008092023175930507709963904269876141175886725291549380541209841309061114620643089866743164494143875837935298879267407837240555682588840680283244968870803129265943527548704378177463743839305685598755989229603171227423304074722285447461160827167028831199569961278445079226674803078782634290299779467915318027736519875980028518750593338524222778156666589480504597229524500946896070454087378436210798617337034514307873457547784548967788867508024996180530039020206015149447390541036067349868866998576038776649259405171451242632234962487386045708608459173513358578177864348036739538902237706168896502532388847616322734341192945211794709358580455926303519756080627066344510221366396573279445799811752047971568967515588001701989047542017185368585760045309087945234634252184098153955037554098389024160082453487984566241639671422610809339082583277134363629193195478187330584486561736257295713899703431741186739317967043118179674966800094835709642306298173383370743648257071116859450839875746205266532274488341436633902654125239683659920858500298814514150386793856491448657268035683522521110383995648612596737127799561516001144443335523369972773299855117297700367740878549659057274877273404917836270267733655233091795230030979155254639158649078712240037653192030057413378891725705599998931919478914971469768065759781722601285246871706695806706264083554516739249705490611347652611291781186265438428521488702568908719973212590990176749419081912175632118730735878664461834168215362064685420178460710452925922215859672613756083952597326209737174460944669164651901687032417344907230952879928182045987845601440285012094250113015824590576574838803714134423352112022376201832756601710191660789999889407114895027060245286000524477706464096488374690892791911614566577337942188725885121673266333525424146691922464138313268389161185071082257546195564206407639530750665979731434851140980447555450731974347765729182687665094700123645297842199959648176639818030481488997457044113762491294019802172436935846300414718532449684499420709388751116453725463354257237897963392116502038089318030709320172684294146040666349887381118283820922921900411599042370231828653228005751430609163728422693509166285697447629558945437931496007593365953349577880532983363413243585024596850171602004345847553188720321926935982053123109220350122695157404453119689758099395417250530757317579759400095762984408527947676632283991289240007800568537663662528862517579434442102731812876281839995012259516685388032754367198137173947410266298342249117414192036744081182535024132737863581206308497610963424646551879150166938651902962590804760563305271669513536156394446527265784058216276509645129865706894789222177751976802649714719153509237386472382908219127005118998651892949314048987352632672890176009528689942822615073584594403729163852703350111013438505326151371094467848126144389832415855317126105110352784057550678083502080.0000-682262645645744315119222469890765880611657863191522071078762133714401188392456802317165371953446879645567473560978163245074407734027906805866658612985329501190469243526095153390987057710873527580424821356944158708851217076289258728646733815552699130758096088710617983196877034872215740553283449745703374557776870831852170350536147602858646393468249742057434753271485792216680534958485924437998492849274288050698206174241078501343608907687159160678438144873704973482712174579577997638377345664319184563828488015482452592823660833350107668222220093821695328415911865202069651105226992661666836688402178881823578169848253360384213617229074505607084146880574922404211693078328399100011272240931178163345858613448188722949080046292818098378265019250920385717754786284679968256807554365516291837437598327413781507732782415621201309467489224788610369278915157795479386862964062418562185323939473356541072340889102280697072856027182797397896578296403805240323801018120497377207761708008092023175930507709963904269876141175886725291549380541209841309061114620643089866743164494143875837935298879267407837240555682588840680283244968870803129265943527548704378177463743839305685598755989229603171227423304074722285447461160827167028831199569961278445079226674803078782634290299779467915318027736519875980028518750593338524222778156666589480504597229524500946896070454087378436210798617337034514307873457547784548967788867508024996180530039020206015149447390541036067349868866998576038776649259405171451242632234962487386045708608459173513358578177864348036739538902237706168896502532388847616322734341192945211794709358580455926303519756080627066344510221366396573279445799811752047971568967515588001701989047542017185368585760045309087945234634252184098153955037554098389024160082453487984566241639671422610809339082583277134363629193195478187330584486561736257295713899703431741186739317967043118179674966800094835709642306298173383370743648257071116859450839875746205266532274488341436633902654125239683659920858500298814514150386793856491448657268035683522521110383995648612596737127799561516001144443335523369972773299855117297700367740878549659057274877273404917836270267733655233091795230030979155254639158649078712240037653192030057413378891725705599998931919478914971469768065759781722601285246871706695806706264083554516739249705490611347652611291781186265438428521488702568908719973212590990176749419081912175632118730735878664461834168215362064685420178460710452925922215859672613756083952597326209737174460944669164651901687032417344907230952879928182045987845601440285012094250113015824590576574838803714134423352112022376201832756601710191660789999889407114895027060245286000524477706464096488374690892791911614566577337942188725885121673266333525424146691922464138313268389161185071082257546195564206407639530750665979731434851140980447555450731974347765729182687665094700123645297842199959648176639818030481488997457044113762491294019802172436935846300414718532449684499420709388751116453725463354257237897963392116502038089318030709320172684294146040666349887381118283820922921900411599042370231828653228005751430609163728422693509166285697447629558945437931496007593365953349577880532983363413243585024596850171602004345847553188720321926935982053123109220350122695157404453119689758099395417250530757317579759400095762984408527947676632283991289240007800568537663662528862517579434442102731812876281839995012259516685388032754367198137173947410266298342249117414192036744081182535024132737863581206308497610963424646551879150166938651902962590804760563305271669513536156394446527265784058216276509645129865706894789222177751976802649714719153509237386472382908219127005118998651892949314048987352632672890176009528689942822615073584594403729163852703350111013438505326151371094467848126144389832415855317126105110352784057550678083502080.0000 -- H -681781542389381509391718819886988416285529006190762429832692466836007767731764020146820463721488103374370020284845487816288181529200912559251117780505185645173192679140031015004039789802570110819200986384259485161220005851448034634559558168064089815709866395812683206692936709414503954151110939806256642062410089877564664281830502508718029035516066621456240096659162047456446469948604212989381648255005221870036237871033605547731465109456733007692620592081883768097502926753221606146777618272003977825844255350331430370254396293418248208908814015584119722442528042614288600756682842184625644726993656803871552230203149047108961367904388013292079406503177615944397148213272172494666930596944654994049729557869486110463822485495931880633729445937344881672912867272002517799954602945415814874550856250240332238811090055989852200178771096435568635976112773321915387488326309786421541502134663547688697972562507876429260229625753002029282696074584407969733177003768683641866625177281419666227794764242133390449707692912083691960352527538060721830223730104383678852549004991693265943976514484399811166235182095168386794209617434542660687316205110699381743072396259238767360430124697931938269008689188449070507475028954145576729272182274729859107113683401839916108104651318583947351090731291630313655953581618017744397189900762073344888259961235881618597673829490551797879224027707463892400070567869109490096815580303647221846441629520624404467068779700748460010977430141983671687388346963463574990624083361568066548603811447482406659077445837247980892154160111429397913442491228008144887646384284824093376872706445802393036956076934644725273815433118117539897841685508455713134537289479240356323005208019938405083747586319831739156748737994592341441448624824881825753987239298422720437885240601726525755090810651660971865592048070326369389770285499993324203197353000614204379577725030824213791679406096754584508752615182345435290716943789784256568311399585718839999410063534170618618147752210840799732190744536772624893247166301360889986484257851391383744926732366042934026692228257090683980113455678821585041489030140860809105163200844316451514714772074106679907657226945605797801769694435935467073962452101453431141620962034547922836290638680940283007185900761734549834064447715163195805935204724778415887367523092462495544952664927806321757522710959953236922769876037264857821046306516299273277216233489118669287198204047753636360027603091169623072154478236038903126196204271374618373868212902427632921423431001490410795880191536449282709416747818103971804701660117550301251059441802452404235243037872675429538910721442372977658670242024772333481991100193971545553625308843266864492338160601362562477868673352756391332899335947928770796723558792251116134788980306156550006744663468852768777438256115514698189974870467813856585233073993680164106174145858284443027521484364033344610304467446505843687432142457412261962924906462013016408174354358094881582589083268220246418990120225816784929574094266963670657560603845015051040884980586053434108059990496228628862909370820937905683081711512826373140911128091962392658083279870507100747294219120345499077424763309489030216919202079105085254733068609893961787052150683990934284911793154251238802213606539141819607328100368442605531015856575124325937176717276149113950016804259268971932368295101049731762669918032564913129170021853985748386903673329921253586426706892794650042814620184186247943321737810416260911859411592650644224706918290623025704513015606876168234506333436830474200100771724769650678552340836458095182248587285107803030693214525774619880229620104923756204157140862152615503917288117518529302338995620913003174983299166297320237123361815119482719455964474972491607765267087706040310287805201633161424112784605600595771313951746206537336946710438365509175101698275969996488105283437985792.0000 -nan -nan -nan -nan -nan -nan -nan -+ C -0.0000 -0.0000 -nan -nan -nan -nan -nan -nan -+ H -0.0000 -0.0000 -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -+ H -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -+ H -0.0000 -0.0000 -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -+ C -nan -0.0000 -nan -0.0000 -nan -nan -nan -nan -+ H -nan -0.0000 -nan -nan -nan -nan -nan -0.0000 -+ H -nan -0.0000 -0.0000 -nan -nan -nan -nan -0.0000 -+ S -nan -nan -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -+ H -0.0000 -nan -nan -nan -nan -nan -nan -nan +- C -0.0000 -0.0000 -nan -nan -nan -nan -nan -nan +- H -0.0000 -0.0000 -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 +- H -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 +- H -0.0000 -0.0000 -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 +- C -nan -0.0000 -nan -0.0000 -nan -nan -nan -nan +- H -nan -0.0000 -nan -nan -nan -nan -nan -0.0000 +- H -nan -0.0000 -0.0000 -nan -nan -nan -nan -0.0000 +- S -nan -nan -nan -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 +- H -0.0000 -nan -nan -nan -nan -nan -nan -nan ++ C 5063095618554681022274946416543700691173035925580480890973866214173557648673816147314081617508486043595631345633840697639710236091759058139332102341855632353005760416255011758770692593817939354254855939547859812898903901810898282625249145671486145943174699735584676696654595041140843792506189571332153673424224867692013911721295426998782896431415996536719942251211499075832467990132982418926404794938087864265015221402437077902707049337985623272545376308727509978634600132578615381507974545204905062175385244183508349954582949397392403207076378803670388765015949038770849058714599448741100471582787381395757261497095596410326716493425631098165809501912210874832173295391486405941567864624533933408297874370865527613994469008319424473001972779436894406991178384701163241625494354434230586308151416178271442352437195532138664445739271242141571090339120093022056818498505668346085781266771932544694072465476031051931528658862842685354613571918704758941028503768921294258417605033056331245472251599412369207458978558115394685310626799407555621374748685534892270900713363765644784674493120363372748349632717289834766761832901225454669043284245710905362631246228611773681742932595552189234533474729243362096769925184650650396777060331891362471565805360886465938368520791755796537682472014725106548153482717693050585709812488853759709421199732149866099610199840910909324663532946104643130453588850671772932995172713762581982925049486414414744146569815186527063077392447515832034107193115032248331773177992241196614416276494213579960994032808748569957041472372215115743737407772552746288814926277564744978676286441068845719131516626989026878978325909744132147913476614452138783704440441209399322011709141678032236366892168981380414046843531865554172651650961197250135518664084601106121416288773180057601089413519977587822522716114059595628110816110668770454404162400876444295073274436479880103704308758286998036774163095095201830132792075118621290619647573986850458149856024699365252162798959305901304466809799775177571739005335198272611247549697787833486512008173826384839440508066574532958022192880485929560258144750751699442279389960862751829442563176372137816049893787522286778090604766505039085797537620325299509078784883231404330450169439608824144932609413949494980490069846506200781986969390907569615307247648213203431451448977372886243541136778169058601426975923121568138891092902615294573196856958357314805857753050610411089028340054890922202443880857437671803373732408353839301763730719635000949769005857835291115163428348498316653404926692615237556981228875411439980708128405375134721317477116360041719061039422524284994368088977364093200883783780749383832569751512438267920203655382983788199872512902149635021187487690990435006549398371945602689551451190781915394624843815195420488238755871638979625077299325831887113962558404064747014362224173059127165008635413652451655748983846404231139368245989899312996502418496392881958627128631097188082824148432998316459237171564459973566656898714433614330358029096170039369460848792369135493549155069185495360265134236972074112176875043489627999682178419331044235958902004085153977584060070655486846120356192444022850955364080869189609390600112939488876350658143848684647461654703048067178112394901000675941820715053067823720409044266833243268566390462527729557849905583123005997265115145968267371465446767067314441147644822981675327405257777653384674296675911249248145124583332411107314209226845142664295603815799763762207207623603719273023728740819542608634146075024722396136347616067014005390093353871038058572638486682976189775440926518404551538451047078855960321496435348908865764646153069242387679533372890432917294123908697899894755008714939700073715739588899813100725051936153138865731823326130307963312381558799939897019370616295971912566110375333868824844060388062737337310281884042896650853574048099217736927939130930695647552448827653181275273862209045433595562442766336438295105790894046263459684599186824867491832590158706424338007408211845594394541894593146082097382341132597549688363971284589597418864285188025529783239532860123918904336263205418284332865321880032985469383235889524328058164838386957528453718487520262510378259386221837210762703265979385600608174386991001813683995155891689875233677130663360200704.00005062311019098838042980193918804441044057434112986506966980600791839759440043970377480025082307388563419469405674624438020227413670307870650989068271799447242836925979054861713468247565166945701943967538401426391746999765215735032290708366613860143640633978610384760074232688676533811381560681458191404095157698119515934013040960721294856730748922622754691915989756584494872067924726696530784983505555344228458731076176435521548936663965325257395770438644449417758480940169191803766920231571588565036212069565537195433532441734756587323831175314787195300391078356560666788749164959445227892691858660661777675368512823777987373050884112034613196866134385911907209150572765941413193609497460924862572170866681154718907554703162521619303536484923907564978786450810920459287217367107593588788258417525142737794636718096019949019892148613695806078415107046710850131472060778293806273808041573510131794166009495585876607513708069503318640908068743797734272613828100522185643819299707972537577296754401678372170627247709224246292627793806479598115224857817248110603490420178303657687535990796962219950414224893855542873722983999782430769949936731775334850570350505045623681118405803407184781582722756021189570072446291000881858426868148629539365667275716863504248788094118091764419506384197399418352498409167378201532094591929516318554300767623478413531453380337308753747621404605646310841759699700591437763822596707556026278448912049835295334081964133686976071192783420180624790806120303028046456924931325112286463429996464463438503434001365094394069516158341638670203132894913751149484632863372987113774620920969645564781203862898997469328175912200498943045580183048660797781358646122726028819880738570603602304609924991723198279529840332014591341519629827428505277754543043703683158050937622261476629384610036957645346774299035198029721935984500788654808411292804234663766681293977912301096239606380652441630231839860974274736253530913513395836762083060137278778728199131551044083262664115620525061417988873345526908007619093959968612708997528933827915574048374026469293705410295260204039585558947437813541344698159431146255352347485926749564085570906325228221207741318332321706328965554477548662519376120845556895136900893891674793269002585238759222251132423479804101155340538929658819416755222230735139876897179633544862685632297459759844447328290722706707658590667765061017320573108020916370146012317549764488692508988175540268220367010536784035204472606288568313994888618020478667182819816262954200852816750952787788558185164219228223235963264676077596180676812422870131611677745017339237235389758187303733800154203897420735995643887206877857621895790895046630147475629776797564143573592203029567967693693080823823424330860418224888348532501266037922468821785292172598144647376021622364185603225569449394045746067580357406948193414757435233135526337338412879177232568375277812962050037866771364043800296049498834448018125366800526308346195733173059488251017375667712859181484715248531514803719657164599901446351370363160170262661283630209223702994785979907394726742258595410394408531840750296763216749973653325200771738518811888473424867426368999429996386658679964095559255809095253086260298887297773269128842479775618057965445072927346642709618010972441502722219348211298042214838868594865812624590684765575105233493041522473903708165871187074338945539824813384139941816341208386953221115148015976461370411500184548480904643841803028569096140902695295736412758458170173544856621624862448004951424554481757759793435981630406517752962371818431024566324202719674154225558367484350987932080137890453887103227905490003267317489093258762437507979614581316909471353112074290540900340829100288832399556972251395131702607988239573523675219865464502889145317965729534207595883152430489938685977367554937242132651929124631975799262617313748187994758886463880909968860883788148258614094450845650953804036432538775143676338675395842075012880319888415041634927120602268792442039766945513870015136867390394897292113935125431709743474676299842526736569773642089436616864165406220451440810008280081894497051369212010400663658313495037660059721438810523506804710001437028192127097324212216586438166251497471437142901914156694287296564261195422279493564395283011275787198982461444295258884014080.0000 nan nan nan nan nan nan ++ H 5064743950944559392114397769208429153192906023555128155723018278426049879602422720417018309653850511580377417008656434785277061409440271031323975974706104558233039742103592329048065288391478941569971091563971456646057293186768117320201892510716573376590729402509424256062522615496045403046010921694719350646885147573730507507992592600314760172002696053979489625271026681240692878022768614420162107970992459826475184384161683302640117772330970281341981705773843851633457384417121028879116164266129754038346762664524441335956155633675760356586157854129102656917242397977068217734432965465610120399977293255811813722166607131593629778715276328318190048670186721985465280782422977844030758724749520894228564143810303622005589568872587565953421386599227496820701585577754081551769890280391052585059517484512235115214828599239402261849899031763151057887723803039180833884904040715227392879252945368533089528428356313896171009394671046183364351222346309319498466710893162069063007608584161755146896238436534997302040003115126153561489570426726335886005523500394458802005122355526203746601767773887680079835662594297868513132385505766748904713896802069882469787244366779614933495029253121538149823839383414495194116206565153719165989011474237870622591563924307313606093769754308820801918049469102825748063573811154354738955354348403261408889562916533708949074258893889756125034511378600820869541958620599110931512399142930891173252343867504395942267454470852518965266947236659363791317651595662916837387809651782116172881678572758687731820459412991827797134053388950296840135418071875017755482702192580506921771369927159368408696955563623942824589542642467264399456561538650941580589032092768213337938228466008899888299194557647269100075854045487206251049216137804323393972140859799486014888921395556977895331222501163648450135106885191051297710968608085263174995035555505718128649546108892545275304256170306514023967904525042531144715772643607704478723843976981168474941663472705943878079607610069144577405320080691749525743926247053340397907178813084168391127571873927391830921156538727158719699069229140495859611627021803667745482138481928255021273043076953618367868003766401350233871748102575962626744256211740769801941170133258251989712572120789204395585585954716031119470271458405949645411676749691816341406015288673396893491996999432024781786021842360403665422142267138962886166869199354106451525123989212155511451308798286986447052689001851355921298387631245734791830097024805748880462752343354587286252513150336530943662116500523860197781875486186653643801699303941549712257480080973626191440590055191399067976952492645078838006918037074686570100356201658958819532430878690510859595245444410760891563716706750096900797422879395815369909752877309278813004298407328206406505583262031982301614605573452878378006520614833598363943676878490729355381069344814234301514469005679907284961728027779745462909189614782523561825873288750691314614433104507647262623393515035958332483737562066237003379104968234960984947718195232485318144243451777149147082446451803602074141105996943781652373959645319411903562995788986104646855895094226074327324880389953719731226212458248120399445411347170734863329278794302702709785378711484092445214509146613413073619146340523169708927667628470516827187571794487479308668990926476961062295723822815255572027759933616409104416126731269612421905454466210460473752499359815855698370707469574329407348811222410977165424155790262195103854533045027214880825701667267328489508783422868172524746654472056554583413592229585055811591471788672664396965510285079045283231681300021390358558882069761003648353261549679301925925930315818498073373308591646624688722282716527423743893173237751652822138732784633293378701169241467850712298062339275572619384200975383981259958324022920632124646168038931532802683733570717294012323107217357720002898732494587088460840640038605368345202762645752143376543180076339493822359009421176988058276659071091293442693862071524928774727267253862673360364946751596631469670695429581668568273692631240230991062583741496949011564664441667042411317351982883673654669570315698729677039128533139614726264397235528462449680823931676358691773955260427981105483560644128508232269245531896864783435764084654310204534569339297720030235627356160.00005062812866924490849285945711427543059809256081292592395448646217933852160481624239708322984219429724291142610766254162012248243241943539990159823972698794135489227138154065794971688430733681415120378450652816427053279706616748531713935313392330216053879159943152112135631104996947863891396795234854117427584423046443682366996685119457572582671892289698902893063652366484995196883952892983697842135711049534708544136227547093486426518410257288365729369946088700871185752973782907410197681001163682366365307155574467297588066564033245989959811079319635148396440705422112251915802085420075214929789788340990528496537652998718453550435285491851726859248576974582582270049531392521496377342940030366769111978787451032995549651863085571540469147082630488482690470525019702987086690359588285936139139614056966045706274494747869981442588954674771211567835070636898687625300618479524037083991172257899840970633867136497978931678641235781790884470013802981805407847085093240127583221225225706256310696456029298355907613643596934239549309080461695738553141408503419251013486556216119988525103690243120845771789324271589241174191381490474065221003380559110349609618896016943711462893688715733428730440360731411627841368241743646526458339121695644537918490437442683919230404200568813928207971939644143968348193140394461556657967812573635535380609101682697255187728949457700745781148035033141382887261937052591407028237691819009104413983269107528081398292526879795005329627329904253576066009254122841908224038439665493741636851612938096380145813985168471936274583962636280283321779331474739146429440057138461733242044459110385256623077068571282098502632227338675676440297097849192144157878868363926442558445014908175961565819856354376246366497670508977565278343385178088344468439500454043010907650921603645240804148002964586076111796320519830258562291174291082917332672273889304255521181797512429382152688864566834341353065215289832897379599112830652910486028282006593047206058349309588871119643192461134207391759964955469614960420880540386248208538291845665334938751045895358971314116089890557975381385470079283080392755885520719071950990850074927882927140998706675247537648571045399976157732621228627572946362222209445009523535535220003878113215938822546396424511378171758309126056559293697546026686245203172575826464905285259546044975859988644913747526462422864856024365018700470317909564206951110086335800925235773002971190986362196213856758759794128748735609254491530455875854366911868886070345128422972311284606443291621041551944943009676065158006813965655401632150284319970201090450347913748189009437566312510223297397315395101860451030073243523952711587349081653543269399015456542214806299108222528302012495709039533655650103013528173169156634145636828857989306745620082736581393276680097694885355166200903719767175404597557980091506680262754835227647423545728691463679347738891116635795477838258813712388548037509597798829654807624923186322382286069617274871811946314056373126465609414466136271750176746846867989899426930829880689739404153770506419109761194131521183798892480922276028042668603658993298830144854998355341303481634593080738824293455432816094837228964809578833308437946357172268263252546840601229357241861994037340621256021182418382015423137107544209997591230387669060144492712237816353716840195413330807501124776498164771197828144192512913123365624159670535140297073927335945743329411331208280798231364150799059692006681511732359332433024995506379147995426311243174538124708513799465002434665630534404581534884441986833566348816643464969107750321017540278558417741108993661449475089988127319875387001342623773757954085441287616243344451885994161272842206077393388186375401390382777615419151149056261476160447198084960146786590325699825094143424506356880624428821048630971963652902897108245652071209816842572821737968543402105063933845857043296559366909907110103655337352684305608174428732618881457604837832603375270608444911304935196149589135921930610998789386451657222703699644040218336565331478283916397680028880665135934260672123413605303859926637175295156748827121411349167181024320609402636418346196372909479655805764062157154513914476363268421543926174264013391293708078723172574880489990103869274086697320133315954063259928643594356681849893967917812847476736.0000 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.00005060420267796125912541141743807336594008006462367906031366631214669753268119853284908393252622586460403277527720427244737681679966150849545400193826543917355634297567412891157628083352591633168651202018695630647882717102161703010556998564219401524798202100300051537893567562370949802118337314207695587879628207921319104765163742147322163089780719122098557342808906595127538409530896207660199451907951127784842364554450794429305836560195021612742956041288375279346768452525155682355448781134349915059434263197380023842864465129749731767719656622533826888489861916172293026423153261220427161442907959897858857320055490806594433740932693107328014059420054583913945287227948304209716096756939530280292787360236536134350451197450533629360263658814086324764430671230021055042210042383472270582456558447749640999100732460689840845592981889848817126543935038279219300785906810230234233801155840401834730641361212224351283394754762759443666247159846527628656122827029480922235160531974190124155524906310204137215696027227859007394323816401746842990380550279288770353437184527848677472848350734037428155211518647480785729941785845109254928312981890597402498163531035958757971582157579145485735665660682882527369825031903751929678436072052614222788281289334751774858200144826230713643293080717189565622866704536123608597983577496069708796451135268887132034016005707092938276258160975181866838323966250238914444811224646554658014369392372129008685051398506469741253631500922235866986126570612293118107967575186817114369555405281916730952326591562577472106890561453525899577058489077509144512991012879565392909600834646749499382063210388114119929707127155889580681894917436660379669377565610076765857390478406305642945195888397517316705217159422861873283925370821519826916804236232358593771969844133093360089521338462200216860019349250995056990522499657072140416149690781964655143766256874723899879277483305143313166406592347945556463408865744044836320357634824881167863382565253721967499890765997273038671019143340781311469576752750651470251305264073024883898650610565058113107018488216791497911553126771024617678841709524344527883845417125167588963080069840662260879770733122467168227380286931774188960481345374734138660079982989647388091610040188321175613488234254343777275021325378174649141117643921159921711329216919650954098676773376828861768339557635075246705709007924701189054090194226085636430258441951158085053207101740022344035221597685289325036750200125860682639723210993382285222558188013050770616043738470510854172779210762958143082034290143954142776866620363207821146423752122577327430480224194735716304810661014927235556040535689019596784217862280346905098038315038545007150342987751559503237376823728839557875418003628076667418693236955560745458591855828036190232050614929114481746516745924241184385829698474438909338474679048825756996430421680300709146362528328009192023895491363303626128372042097295288604459132251922038255819183502534330540681096264482740385460772631627570845117484723250850331192409124052325161736283769648700020044809234413104838795187278674427860660281478001421395738349314158252623269549983365377397093569773844097807064980794204455129890896034771988160724659155728550711672105496070688788571278181695069937262259894034771956746613133080773112790623792495169839188886405357083630777210875516144194855872554007910538732436000175070424053891298213761434602902044607671812235191439881800594378797958450896870072357487242516333055096326212339781175201060305603317565459636289420430915164580247888306166054150317440784699642836594424320594394477398199352255291453681142287712414563240229188287795324688162485052176709047392709029943002869151925963643901065265052638485883750167510051472848700783006288790113746241065911043306645005331171210428733446025492925034375175380624702511652695212524109706593154617643254822757485939671314807467213778678393474066687449777447405112030147929073147055586339342765628945555281099890870047364956015889322381413476435489742680686573909018634525520531321892943985330480042689240657646412576321531612892688163689755048596236430580510532276193256534769627614488113488815062009402314909788675093954717739153561812689154181964004737591526694777132667898518498555223594421116585164463631068543263002828314432766424983273472.00005060230410839768419323826324000268124306184364084242431876163271826849307822391552824765203152380462065873394880598246614459407087957616191901923022908277102306962168692253325292232988295444055535290170258048717779624388155909540062430501135908039025939274604121535066681184106282355795286408027804704190948079261136360404251960423803908158431940989037972148595686912234429973573372461506660265586378507672903064884157024911025397846076776297812131117035194058624118906472924184296042637739655047417772382010406659890408908206241483968629019155835653647606999191534783575329865694364307706350499151476236637882284977492393950414167109084849877772851324307912326837446573220357733250231263690363836177148927221155538311467393367851989505220454481386219804703576392347696113307847806749552817314528908020628469816674905541698941315899893572057642861419070603474443844533317263048335106692760526715585676293560867365351721260088705541660784326292638384540125512997884264104070585918691943176090509356498625774444492902128339928505276303263285138466755515865958298917303427580420508074929360477161008665416344619049146830985338855296561733174567227437843954033373210555685210668545930464293258223129591422460437837576624219009307168139895304369883501786242372262983457432048139632174349773813436163767236289749010568292831151138982162598822415358058708691647596589118641757225078028786178704422121626245638635806443738770691898258319297140293372270382442669102730196507271971243134663123100487713644742194772852893471861255705106264692469337432368264560533164101560257090321039888936697519051287274810162024904543621884671692790740152314434963286510687792207453703394957554652744555632613864637764005091549311145004938879324403224078682294984543687671215713599754059560927704502856117595739350023126222551291794883918664021229854445326644444057689530021116151356527683120946108749295575025843095077332918756898237420177969289054477314864695601900052557060073101155405775790440959150050553816303974476888820471757329143357858233783204342315926830876881336384244757346963015865174889289595536824482227631348985273206978095337972769869835711169919747562188782620149126803398309529107939152862500487243959088922041139687481532374408978020010924025439762546239936377180106166167148074419496361041137973924317122160634088265745041790262644456838867556111966446435699922266110082686709246144178220113751658204145182707626160300470369069973792458452525193713954977404423851268225672760507420887320130960018839519705458231886386225117330733902392661254795223050301625872462281888071715014933267613933918739866587956982939067808519132883219226798626061799601117147763519972393812234579350064391839490064032749764463032973644688248983078012068570980736819495570442695550514136742781753754812373813589183369222087554954235638427170192007353279877138970966287551143203713354047202970819297457269830517706357172902576118478041898487001180022054473339360351604557636835104199570377072868886803892285820328383708374113512082975856613274463399928718035275187844484696751886812439827429691861548482650244468684173334506462384570952239870611609186969217111752616955822856432993952377456484595645103259224798184501611427844780426095382466297759189673692274203543033425119281097594387461881796273166491102711960841290187459126929470612667373891123735558360716460320237398386925371617207524256461983471547270107694185018006526967742485118380959164173414956325459788302919686790009517622035532036485377211429963986737765228777406679701752284498187064440628559156323536484875059191758304203787867909325949216259510964553196616426793640111804957941609635715620705990387675171103624262494374964614275024342038615550940405931781220923700110239637068402755451548209697553038231009198637883772590929798504848910746778840571662945422152218452862948466635676229205399368440690709135923809976266004533222334803390572257327553944206380956976296155879633203796075621916806222265735385049571655284060760953353771988415384753352877835742993803775216440838123833177952494967966389106307997134016002013657631673106814361981875062778704081651133563875579514474224605199732522126839961447703163624949791928385939239832467533654382611806443370442535154370048961279798151912888449995688215375526388867976682100293627805696.00005060244145622365232774850442649970142597059859514493270647939493712685440546120369786949846766213969704766770969260768371954850839951565060440228281255666980609374115265635769290872700440963641575516837474921714735604097908486222855758530494153322811922093940497437037048838087847332510308100908396863699265140021305139987211892806701342508292578265976687030776375826133466491944642967462430725363900452792053200046404900425022067488372242994316813940988996826692140033251800120521489998005502600585044118233667966073003350289730790684947504063694843336109627966252158275846766979312161894425957231383285424414098024770319308311320714702348736326986122472514763463790206747131841808777053963537460053174873193104598435043742006470986754730645264209028675699925637421518099446862172313933879044304230968078554378308413314699929026936799392716997248509890643048213998518020280481185367191819791349034590762189187992593673596447568724279591365038489050587036759429993662463229202639148766014701793701828997338027160038101828460160554399558868907299772267527233834532252518947019243202665942673151979089798656466318931581875076698321142151360824945571793295356917599286676341244258431241616200161997055501534203985048042981643075269367200074262285545360918591384833396098718628650334313897505327477122838516488010380864371376592952797653297089401682479725513524990859453512024986551095812214371616682258990265768035492906173723158827990086918826121341800671963505620327401103427994622986658429515828266831603201716583860802066381859852094170903809960658054175427964799729620058809791643410555799470443392014650851115493158088164055413213475497547292535315833044255309691911030442566370337183092941250200960157996254590999781817020187850399503327780145360820845799840107543648015377748400788472752882347977889541631858899174698088657125079320110035248223561433341938615099551614596941620531285911260569484730695433444918700322694138762706540383115853435927391161240562186520609948735573564269184883962678706762091910271462496346002235383331278566109203414968674174960499401124669464897006491106792393590146521689113750425698059946610635401899825128537975148983624733010222978972279993785540758934483906143502799297877339803146000730157967204560941079782675153372025699441972963527000247862786331410404889445407154990180841451048908183078942076834694366729174690006247069792542032619774737925335487832300144393714535616496494742872197184667542587856812836934147255665940754573796975949535223807584649950422237330746019660548851072236519802134292226824336194505475127952536753007855735757963511123423217269494440606730778385701479049979036230426185658898404253530360765440173596730870115345051314879263899327537749617322774883654968884322990960870282117285976321206263030394259638039231240555304936103196465690846202964692509219991033084017438565015600065324790985828024839154567895322800427161058229293889238937442350525389153132469928443505558909926931833179512996538595948196858546807045302626486670475543327486839805621518055737722162915326648837609568419860733272251191215542510647698018256389580365841120339612929959068828674693956472417256772663309447245545171190859934053149920314303386812733774860848686038321702637017408367986786335400175632500814511795575446932202527373026842346122341949107804628780571976063067907201020746909416126467727773253817811739183367093934220288780070874790769082190436620638224455226557932725201085398671957976504617620286976877723687534771975709332944647063212418779226942417110919764442160292167857130245720796279097503095283626462521371996260310438458581210791411522883494625939585269051258193577963113177806038679354618814830957803979579581475034217351916091954851627032578818605838756820245233566135044903862567614387756660266524535447620974649588365407622884577953776734336025639074230730081823162539103785214692997249420860078997075128235623322063238812871965912589526401298542925523549594831949870941667720649532871458061805616159484775638400313161975112596359909588111923820474500019319835100173537615231637837987759751898329085494799592366055264053572876385569067882829533078629824582711551019686124563568639112248887587377348895650747263906157143871596705069801584913112195808620226715986866894805292380457353307935752956255003475968.00005061293377360587973419510839660917750343261968255059304471766066833037583695648384406347762802026495179143809182858249127950762136906267346117513415640242283953401446151206134713324551165172362427098250440149855001462216042980335446170276278797980444213889715868185932926050655395053067808203893852856072385480496359487612779721759507883501221112482113500262725746528285278077998496862640128783390632364833946552513854320530813900850988363266016823781022778120403262155902640928835307611281074133593969181372654556458113451549065226409901361707750080832348788143670876290284211278916507665065645620685583578108861278701360355263102737762701209725670177500973055188773085473696502528281312186107852122116332863926910939544014071174268968004794453767361471874521999218066839609278638360661675591890598744423934879027206911362059098141129974368246451467266732679670144655615696073747795346093448140161591881827259740661387606872770341977600341154329375423186216925720397276692624836403460195894621440218743625376466467786684021343945085122260683297636535494133780119384806660800048568958748144759728611200932242513598804977099806653191252413430723944956034512661644700959064056689198342820862797717921601592667721696224059066468483565414159127900546969775342142102103720436824654377331142033826960340977596245099605863212118893420334769796867741542775420089133305439139350354678014786887213701789258530333650832787806936956269281899967564390830447347540663630811470700004007564879678059173181835065725420265962119640438115533479928832821720836020583950553072121001668372623145449498404218148930676452974180900610244903263976046317023430390298393539953912306102842402565093133231816258520622317883459550032009756005585752971048066013698203750338304800495246864387193191855658782920986561315856792756271306376451588424122728230447021223106633964733096950185369364242268628684567248601676032477754257620380269848916285235683961333990719623147371879357338114987898726391855275940968401140102782908719699315343637907876373253793110291372602629874722654531042519772682693100570952197888752864578098749899446694442227814534940219323691534867971629797039383990229120959726472911436825040127494700290351480999982801236081466440420554992146899364293675539201472754642387729425765526360678446920777924102170794146993994190463739220914698408575838769957886446962725110703381340348206267155436124246585840410980666519130559879013393743289206589520194451807981935164156419831340378780288024196173013821382066934539149281086775195746535808244995830715354056591404060148323044244358043637092284384717748856107747305385208580099376843059537737074668793901539299487256525481413845557396618893179651806313080923990270294155615226858847009240560668945562731029164141618751942809748817121749286978113335620589671516246987435171243270316151226907566610701474984554949874272927507794397477742210146715510137453468754873226220796778800025536641320307074167532210428533109854969482347129739640334626176215526861387840357260749138272470312510867759275264558371195481209187358166667108553443374669753371554023418293895021097381646028099209825937396009956566687900178009659900988583470533114007711359593584560168513669459256281555689891618888188871629364094692250897189125486005629052318835212168107921185093077666396751000728400933815922914339500488064531893588955357205619420556134513327703448314497126952485378867702400916691193811540378620764440785881548008150190286473078937301538453923881011604542900759340518805090750349269009126959157765062210775595983077768147678156132863202038880513572641237886214857561795627379770827667372263077632147841090274392988736055607215611045341466091025469439230295564179682354069890626194717027596769452847150986131864034840656903028433868836019888595702639085134911735409676505744169572167449555359033922164032410062030431662207798150044927051822704695895317861368306446638372838186604076359859212824065458299024100190484407117188379388467006652368156049154537186512167043581218683381363733610358962669065344339480830465830703620396941289142562147986208588886151876801367202914474003232382056178574511143184646330412644725399081431324706041327166974377688851004264450388099468931419899127857631408097541859735526835590079868168483163223950351787353952363481338478592.0000 ++ H 5064743950944559392114397769208429153192906023555128155723018278426049879602422720417018309653850511580377417008656434785277061409440271031323975974706104558233039742103592329048065288391478941569971091563971456646057293186768117320201892510716573376590729402509424256062522615496045403046010921694719350646885147573730507507992592600314760172002696053979489625271026681240692878022768614420162107970992459826475184384161683302640117772330970281341981705773843851633457384417121028879116164266129754038346762664524441335956155633675760356586157854129102656917242397977068217734432965465610120399977293255811813722166607131593629778715276328318190048670186721985465280782422977844030758724749520894228564143810303622005589568872587565953421386599227496820701585577754081551769890280391052585059517484512235115214828599239402261849899031763151057887723803039180833884904040715227392879252945368533089528428356313896171009394671046183364351222346309319498466710893162069063007608584161755146896238436534997302040003115126153561489570426726335886005523500394458802005122355526203746601767773887680079835662594297868513132385505766748904713896802069882469787244366779614933495029253121538149823839383414495194116206565153719165989011474237870622591563924307313606093769754308820801918049469102825748063573811154354738955354348403261408889562916533708949074258893889756125034511378600820869541958620599110931512399142930891173252343867504395942267454470852518965266947236659363791317651595662916837387809651782116172881678572758687731820459412991827797134053388950296840135418071875017755482702192580506921771369927159368408696955563623942824589542642467264399456561538650941580589032092768213337938228466008899888299194557647269100075854045487206251049216137804323393972140859799486014888921395556977895331222501163648450135106885191051297710968608085263174995035555505718128649546108892545275304256170306514023967904525042531144715772643607704478723843976981168474941663472705943878079607610069144577405320080691749525743926247053340397907178813084168391127571873927391830921156538727158719699069229140495859611627021803667745482138481928255021273043076953618367868003766401350233871748102575962626744256211740769801941170133258251989712572120789204395585585954716031119470271458405949645411676749691816341406015288673396893491996999432024781786021842360403665422142267138962886166869199354106451525123989212155511451308798286986447052689001851355921298387631245734791830097024805748880462752343354587286252513150336530943662116500523860197781875486186653643801699303941549712257480080973626191440590055191399067976952492645078838006918037074686570100356201658958819532430878690510859595245444410760891563716706750096900797422879395815369909752877309278813004298407328206406505583262031982301614605573452878378006520614833598363943676878490729355381069344814234301514469005679907284961728027779745462909189614782523561825873288750691314614433104507647262623393515035958332483737562066237003379104968234960984947718195232485318144243451777149147082446451803602074141105996943781652373959645319411903562995788986104646855895094226074327324880389953719731226212458248120399445411347170734863329278794302702709785378711484092445214509146613413073619146340523169708927667628470516827187571794487479308668990926476961062295723822815255572027759933616409104416126731269612421905454466210460473752499359815855698370707469574329407348811222410977165424155790262195103854533045027214880825701667267328489508783422868172524746654472056554583413592229585055811591471788672664396965510285079045283231681300021390358558882069761003648353261549679301925925930315818498073373308591646624688722282716527423743893173237751652822138732784633293378701169241467850712298062339275572619384200975383981259958324022920632124646168038931532802683733570717294012323107217357720002898732494587088460840640038605368345202762645752143376543180076339493822359009421176988058276659071091293442693862071524928774727267253862673360364946751596631469670695429581668568273692631240230991062583741496949011564664441667042411317351982883673654669570315698729677039128533139614726264397235528462449680823931676358691773955260427981105483560644128508232269245531896864783435764084654310204534569339297720030235627356160.00005062812866924490849285945711427543059809256081292592395448646217933852160481624239708322984219429724291142610766254162012248243241943539990159823972698794135489227138154065794971688430733681415120378450652816427053279706616748531713935313392330216053879159943152112135631104996947863891396795234854117427584423046443682366996685119457572582671892289698902893063652366484995196883952892983697842135711049534708544136227547093486426518410257288365729369946088700871185752973782907410197681001163682366365307155574467297588066564033245989959811079319635148396440705422112251915802085420075214929789788340990528496537652998718453550435285491851726859248576974582582270049531392521496377342940030366769111978787451032995549651863085571540469147082630488482690470525019702987086690359588285936139139614056966045706274494747869981442588954674771211567835070636898687625300618479524037083991172257899840970633867136497978931678641235781790884470013802981805407847085093240127583221225225706256310696456029298355907613643596934239549309080461695738553141408503419251013486556216119988525103690243120845771789324271589241174191381490474065221003380559110349609618896016943711462893688715733428730440360731411627841368241743646526458339121695644537918490437442683919230404200568813928207971939644143968348193140394461556657967812573635535380609101682697255187728949457700745781148035033141382887261937052591407028237691819009104413983269107528081398292526879795005329627329904253576066009254122841908224038439665493741636851612938096380145813985168471936274583962636280283321779331474739146429440057138461733242044459110385256623077068571282098502632227338675676440297097849192144157878868363926442558445014908175961565819856354376246366497670508977565278343385178088344468439500454043010907650921603645240804148002964586076111796320519830258562291174291082917332672273889304255521181797512429382152688864566834341353065215289832897379599112830652910486028282006593047206058349309588871119643192461134207391759964955469614960420880540386248208538291845665334938751045895358971314116089890557975381385470079283080392755885520719071950990850074927882927140998706675247537648571045399976157732621228627572946362222209445009523535535220003878113215938822546396424511378171758309126056559293697546026686245203172575826464905285259546044975859988644913747526462422864856024365018700470317909564206951110086335800925235773002971190986362196213856758759794128748735609254491530455875854366911868886070345128422972311284606443291621041551944943009676065158006813965655401632150284319970201090450347913748189009437566312510223297397315395101860451030073243523952711587349081653543269399015456542214806299108222528302012495709039533655650103013528173169156634145636828857989306745620082736581393276680097694885355166200903719767175404597557980091506680262754835227647423545728691463679347738891116635795477838258813712388548037509597798829654807624923186322382286069617274871811946314056373126465609414466136271750176746846867989899426930829880689739404153770506419109761194131521183798892480922276028042668603658993298830144854998355341303481634593080738824293455432816094837228964809578833308437946357172268263252546840601229357241861994037340621256021182418382015423137107544209997591230387669060144492712237816353716840195413330807501124776498164771197828144192512913123365624159670535140297073927335945743329411331208280798231364150799059692006681511732359332433024995506379147995426311243174538124708513799465002434665630534404581534884441986833566348816643464969107750321017540278558417741108993661449475089988127319875387001342623773757954085441287616243344451885994161272842206077393388186375401390382777615419151149056261476160447198084960146786590325699825094143424506356880624428821048630971963652902897108245652071209816842572821737968543402105063933845857043296559366909907110103655337352684305608174428732618881457604837832603375270608444911304935196149589135921930610998789386451657222703699644040218336565331478283916397680028880665135934260672123413605303859926637175295156748827121411349167181024320609402636418346196372909479655805764062157154513914476363268421543926174264013391293708078723172574880489990103869274086697320133315954063259928643594356681849893967917812847476736.00005063713340401972716050394581822267990581517844293441573396382377283494507813382959966677926685980603238736122885625559449537134267453780564796025900615206294599676380288889001532795762175570284625771570735988446103321444348168941193480940086370580620439246621365581205278677489197808977370451095762611118269379154804080248331328157933451899529235131367134917222986058147820314644350580304487083752433659357361108939926773220878423724696641109983253208647620245530101427934150060949526372964863331837897267545612953694288759336591332449559101139907679650700275025525511004921361919674082949365606084286912257172783616346643871423886609853220163252266836355048747488994883332531111200633152382836910580193859082353684059886033285566431800293538627354072547429780633601345333473400535472676460524109760688858891311473919180643138324637323341502552004806107906631101584454971018607135022305740423454865967413153108135089518537509795417394517095762748752712240966918183006313853996378578661299360609890437607971539509342536509853897110673612137166083533660944115380234546469352250944296532844918916889358567633195956872790772909590882219318387990275974832276672399994572801347325360397779959966038406207879367567235253224202051061527805579940346209551696552868751409571601841425441593940535138373428128786440732151967471807676715505501189288334201237491878663368006441294180912871109239452805737059480588119358220525717409332702685288067842483754557477996540464486503430457405958069470245441705772910865727580517808258663348163165169907890079762525450840651445618723525136020766194708672687703390957315020367354769896498725560258076248924900843437754806574439133386591248848587663287413691073595969242423163698522783281066788214065109524466181321525933655820562508224362062819865730440568913299116781338286805268636658970419606846962588433989009526679151159293648683264808512593609267763927549724960407340605403184819251608184815627975336286391752016147119248657680544796314174187806739902697414515904072853796172655076729295717874591147777573459455511202451245778200758617568521013997993507571881170217538852695347843170391404434847065842310609882709571698879086978976408144271809907773824218223487879877662026564345873654204813777679121714916465797623813417026162245332510228463875210843308401730428123418559950566384351537027757519141285495874826708037655286981122244875633359262865789390828125629135495125579979437590915783943842563282482124772192211959652979983661162057273500697045867204310789150964924526436720598200411338382123127890815046196101348494490104002443330167667753688612000288445279120419221183344364986792599521865000899036587951916490357112817280100196950377506020707238359734336530530027591190999622794786498327733714584656622773389273185909750012986121072745591759585651197836352181377978815870059591899866155900745344826937065487043750542316291697655698234398623740231958020878307958592372639925346902684272358014796257604988825195487352641906770094226890795975286987681269810052555479544937009924106402961184121421312436249874726189036238690653681563930394172888713269841792664786402235661773804918221352038464890215540288543016577786041866247648554807397675969402629345686347884856999681447025467453304668219289128356676679867042203452148276156886394177714568569885429494315666950651299064414091895554167444354372465860434186568663578365788612166971889686491168752948097600344541315943407559189983898286312251542612213757376327629431181474620203007073673680006624878299828321656867288221519230938200190671331153880542736582110366094477725453397396260311953772630752631644792580749761009724335850068819376076307014222392918257946127374836120948164216784182059793838057042526670812071912720555690663531809308315330362050226154942665142788753344953802726318676398092307019517722560241928838265600479784441798158973145180790305282773904971127985561058189393418081335984323970530717026314189122719874209532330326039632285874507746570253340071935551943342392650579134660487047526276597577992182125877762078842518925753936767835187165890351248678970342310258270006488888907726970124813825602415507374303551784692242577274595537997631518404054184277295511599483678114123822493861502554773649190021223247629334403176713190858362867481597166540734164845125959680000.00005060663690404610978657316761267571950933291966388172228486746036196039690649746630742629160842643307526155857459762553179575400879021533235700739689813499007435905520359126017970601090618569667650570240494448397678832393794984679909203505576906642520131588629416359073062702330149205027566018009162326094401522856689214053115496695206818261749757650829862626536141474150190078757480619807552832632384710481474780453382852750766658996344341679122922040916478184933064633393629171885127822686673427899327460552881323476610029023719283850926971476708800148455448210244460923883208830459860681349368576576646886467721988850260930868239406642631033458243930218680667147528017584283282182509573002122893830067042075356929888221832626324482207948660550077028888444758236206907435573638573554272551778896093767943513948295892498002172576964380850040623489518823632944780197177786069298222969271436268256718053242641237963358111899737552199279735970942373212501317528365416475952086529483547630598887400516493648783296152427641723988362280774798556019447803472742212674465921367825408937076692741980427694821859738838105011620273687578132194226250637925559280353557991338496875855959745880662397645358285865474704383029543548684150513280808902597494208532138662219105586458780539483355615645195674057465024877170653156169957910346542699547864310839778752863421151102681025050652561729640870176238223982225717492241171842598919471121849822590513275675108677879581893947079180020967142359972183386334503070634218891617026104356835359195294448333846220005501523941844149886444332074364456686043319301531230173155953692204324650493544954285797805245249360788219390302544656685520196601417462569773619763922367078008709410517666142822764567910301095423693815125398737449032582471061079749041451030042406575786873920318577004908385165050255100056689817055344468809041421998102606404178565224262379528673395605300512190835036995226129128005205118778518266810148996596226017806322676903670786287039986399453121157917523724452670028111716476335896483958989849309779017151088597907865971441068124098043945177409226196719143103189058894805161801077621769953574387162816883160226456672864737510550357760797921409875043600566309615658830066822518259901477003664541815456028045096724816850283818617840854197931076137822182563585781419155376162127388923916648358553137491241775922338937997842780374059513516927007121053556205663127649378499950083412083692417328669106048855721299962086626361763587470626214142286126423840930700140802174268255843731282271759001786271804497091348369912143849345949072770396577086997703376779720211054871423243492218680731859697362277742420210903011159173566328697014427184741884292649308748460909247382802467122265123164752742759809471526830967278583793896363338837799538003785042901478694947380375839709229436596264803312402426165635011880609907214704482310864618444568515806265832374011824890446310552615725490835409313924278338817354715385464880778438044400350322906286632858608927820075456516331743451587217078798008766740715469577369561527067206875930828019561362892171071792036958156132611244756792395937480384303589655015160323687627655766265282181572858834931048137048602297153103962144910138865900726158773735788693612416156905304076027313393123295937240659982685730123217829997534743941583093714615175149505997419278707327679128623131828466231223793448810823034734313601932338712683352543158277532530329270287833814466974137062238446428851898065177533312136978641992212756823039408902055206734493333871213482997855659485093454459413157867808456348734707937277262045711154733483493239962654922132064953635465176388841464831058817870501080592319080020358931359948349160968432165585215085493202158158857473387170471962614877978540485119890618877431754904734023555846223170848555539388346626670442396904645762818093172260262403187489864670424518087076950331711986922359206186831731868567997828126445743801055947434679801239086617735736909101683139508598964165656936703874247968410251157057840304867700930644886401279487885269269430744887949062999891795207236164330197813697946947215636500870465563433447795043844871677764161168909576617364267201613791879859896203241723618717644662126134914962021783323784638532465024543374856759071175177321707093291018580131840.00005060420267796125912541141743807336594008006462367906031366631214669753268119853284908393252622586460403277527720427244737681679966150849545400193826543917355634297567412891157628083352591633168651202018695630647882717102161703010556998564219401524798202100300051537893567562370949802118337314207695587879628207921319104765163742147322163089780719122098557342808906595127538409530896207660199451907951127784842364554450794429305836560195021612742956041288375279346768452525155682355448781134349915059434263197380023842864465129749731767719656622533826888489861916172293026423153261220427161442907959897858857320055490806594433740932693107328014059420054583913945287227948304209716096756939530280292787360236536134350451197450533629360263658814086324764430671230021055042210042383472270582456558447749640999100732460689840845592981889848817126543935038279219300785906810230234233801155840401834730641361212224351283394754762759443666247159846527628656122827029480922235160531974190124155524906310204137215696027227859007394323816401746842990380550279288770353437184527848677472848350734037428155211518647480785729941785845109254928312981890597402498163531035958757971582157579145485735665660682882527369825031903751929678436072052614222788281289334751774858200144826230713643293080717189565622866704536123608597983577496069708796451135268887132034016005707092938276258160975181866838323966250238914444811224646554658014369392372129008685051398506469741253631500922235866986126570612293118107967575186817114369555405281916730952326591562577472106890561453525899577058489077509144512991012879565392909600834646749499382063210388114119929707127155889580681894917436660379669377565610076765857390478406305642945195888397517316705217159422861873283925370821519826916804236232358593771969844133093360089521338462200216860019349250995056990522499657072140416149690781964655143766256874723899879277483305143313166406592347945556463408865744044836320357634824881167863382565253721967499890765997273038671019143340781311469576752750651470251305264073024883898650610565058113107018488216791497911553126771024617678841709524344527883845417125167588963080069840662260879770733122467168227380286931774188960481345374734138660079982989647388091610040188321175613488234254343777275021325378174649141117643921159921711329216919650954098676773376828861768339557635075246705709007924701189054090194226085636430258441951158085053207101740022344035221597685289325036750200125860682639723210993382285222558188013050770616043738470510854172779210762958143082034290143954142776866620363207821146423752122577327430480224194735716304810661014927235556040535689019596784217862280346905098038315038545007150342987751559503237376823728839557875418003628076667418693236955560745458591855828036190232050614929114481746516745924241184385829698474438909338474679048825756996430421680300709146362528328009192023895491363303626128372042097295288604459132251922038255819183502534330540681096264482740385460772631627570845117484723250850331192409124052325161736283769648700020044809234413104838795187278674427860660281478001421395738349314158252623269549983365377397093569773844097807064980794204455129890896034771988160724659155728550711672105496070688788571278181695069937262259894034771956746613133080773112790623792495169839188886405357083630777210875516144194855872554007910538732436000175070424053891298213761434602902044607671812235191439881800594378797958450896870072357487242516333055096326212339781175201060305603317565459636289420430915164580247888306166054150317440784699642836594424320594394477398199352255291453681142287712414563240229188287795324688162485052176709047392709029943002869151925963643901065265052638485883750167510051472848700783006288790113746241065911043306645005331171210428733446025492925034375175380624702511652695212524109706593154617643254822757485939671314807467213778678393474066687449777447405112030147929073147055586339342765628945555281099890870047364956015889322381413476435489742680686573909018634525520531321892943985330480042689240657646412576321531612892688163689755048596236430580510532276193256534769627614488113488815062009402314909788675093954717739153561812689154181964004737591526694777132667898518498555223594421116585164463631068543263002828314432766424983273472.00005060204843013703581339294176900000023648522108332999218092955275365853910227482489472289230705645277380417092118490068580229022482773770071317463049870050576804012573627407787303061471723989992330885169908899012333219938924887018197244160499987102467549405839005439661538256927696965090809730014688185899398866511568438994112769269865300763479747279096932117432992769856569791769610657053188046313743200116986947020158570803674532701317788629906757180637534668553710870946289493507310041159474471180960322099253573287471560103792288463076810764649911991147756109263858185115757302476825953174986437110508175355778685135948869634009965815897325350569291386111856807907230438161709827380427963635009696298619033609404489961653700803371597900497574696343912208158105823128617795661252686655025209410627863303631202022562881015223529038976815369617900496075430918730751305587750651992165839537315387877732983965152407056853884669618545627922937537338867039332157989214632502350629090614743956423289029985914483625758447664490642359218898402679739110017101318310575655974561158370029297733910733198009557174118693212843401455111127733905631460028591341586795282217468615249905143070918908438085820140363109218519232976121829621756489579238211345957779949110601482098676305381620292203094028181357585796682455280712459075785755469832000199258015887171584448710825169100782470274498587462971140878788913997420101514461173377024470847824956418448953316367511884531625247936630886469675467331985786338367642401274525917049770676739543290288001658545047019639511109843143337958445353564798271430801244217682909704632322253463906866064336541240799381006347927096258524653227724499488889196574620770232154206370346164171171550071710444189893215866170851747208370966209713487244245547191037935966928534258331183894370248596601321748549543084275090845214018012009123909745498449093125760962820689832441812538502358805245689817689746981915752968578990141462127615589234940090638488066017422783947142638771879562070737410200033519319143710059384781298636529900210173694423307277302919158920805414142800040625449706328366436286476903504390955512547100264641524977687526031082285610789918815824598630987685126394486081311089057239354147298284536680357432100547577641768990186401653178490157016507936722443325768731514781558400950995880860303317679833596387190745781453319654923436518639234042929010924311159941797914527855722759665617428588044904531993045166467791740076230391374743733293957320128466048006104693578066977637366893715127891087589493442675466243911555346647531455622092382199124245117879497879720784999734940717127600569769027045547613241082678748444264710707203847164504330355917220780899035414851842081217692412468966323291624690696146603997583661133815133444820521737439197150453392818851817979238427134425851845732758861467255995716283539494783637354990059178277680984263033389067975932334716163950824581070503749814272094041714847298919730445240231702979200043084825898862482072304511846792365444302217792507406026659670384776133942732361461097024084773187876019367928680943554970060299731981269515995565272396195166760627489428178426091307054469886082814965517545655224492758511770919679443657458927908925901114128082043878253361095615696899417514828448315814876230690427013539530519923608371887320384239070512510864335908825542748552501655241355723987162478283336802015962428633991446244806296779397278723031637109570410905835145444721315011971404110866647785000740359302753497477888700265845981176140914017232731245431264837734141570300882238892728068857320942687069087307498019221902772189341609388293469349212170323514768965736878605770573241995078424461468192631980759598674594212205381222739655335149059389747569977205541158498258644573752219555466895015696042856109392276634687855989796957032019508758085983231577454946835428730109240993973985622628155505122865250738355098491467848885572899201988782201206715509601080156598511746471784429324141203479544243694885438675601789761317873576866107272611134481416226960523804497765922644996461598217881229895655285498276235208204943677491603063940964023388081868162687992476657704738462506757060913175068154935140044624864796946125171836070407635975053580033718606950933220063592452074569648055384403524125996836617977856.00005060244145622365232774850442649970142597059859514493270647939493712685440546120369786949846766213969704766770969260768371954850839951565060440228281255666980609374115265635769290872700440963641575516837474921714735604097908486222855758530494153322811922093940497437037048838087847332510308100908396863699265140021305139987211892806701342508292578265976687030776375826133466491944642967462430725363900452792053200046404900425022067488372242994316813940988996826692140033251800120521489998005502600585044118233667966073003350289730790684947504063694843336109627966252158275846766979312161894425957231383285424414098024770319308311320714702348736326986122472514763463790206747131841808777053963537460053174873193104598435043742006470986754730645264209028675699925637421518099446862172313933879044304230968078554378308413314699929026936799392716997248509890643048213998518020280481185367191819791349034590762189187992593673596447568724279591365038489050587036759429993662463229202639148766014701793701828997338027160038101828460160554399558868907299772267527233834532252518947019243202665942673151979089798656466318931581875076698321142151360824945571793295356917599286676341244258431241616200161997055501534203985048042981643075269367200074262285545360918591384833396098718628650334313897505327477122838516488010380864371376592952797653297089401682479725513524990859453512024986551095812214371616682258990265768035492906173723158827990086918826121341800671963505620327401103427994622986658429515828266831603201716583860802066381859852094170903809960658054175427964799729620058809791643410555799470443392014650851115493158088164055413213475497547292535315833044255309691911030442566370337183092941250200960157996254590999781817020187850399503327780145360820845799840107543648015377748400788472752882347977889541631858899174698088657125079320110035248223561433341938615099551614596941620531285911260569484730695433444918700322694138762706540383115853435927391161240562186520609948735573564269184883962678706762091910271462496346002235383331278566109203414968674174960499401124669464897006491106792393590146521689113750425698059946610635401899825128537975148983624733010222978972279993785540758934483906143502799297877339803146000730157967204560941079782675153372025699441972963527000247862786331410404889445407154990180841451048908183078942076834694366729174690006247069792542032619774737925335487832300144393714535616496494742872197184667542587856812836934147255665940754573796975949535223807584649950422237330746019660548851072236519802134292226824336194505475127952536753007855735757963511123423217269494440606730778385701479049979036230426185658898404253530360765440173596730870115345051314879263899327537749617322774883654968884322990960870282117285976321206263030394259638039231240555304936103196465690846202964692509219991033084017438565015600065324790985828024839154567895322800427161058229293889238937442350525389153132469928443505558909926931833179512996538595948196858546807045302626486670475543327486839805621518055737722162915326648837609568419860733272251191215542510647698018256389580365841120339612929959068828674693956472417256772663309447245545171190859934053149920314303386812733774860848686038321702637017408367986786335400175632500814511795575446932202527373026842346122341949107804628780571976063067907201020746909416126467727773253817811739183367093934220288780070874790769082190436620638224455226557932725201085398671957976504617620286976877723687534771975709332944647063212418779226942417110919764442160292167857130245720796279097503095283626462521371996260310438458581210791411522883494625939585269051258193577963113177806038679354618814830957803979579581475034217351916091954851627032578818605838756820245233566135044903862567614387756660266524535447620974649588365407622884577953776734336025639074230730081823162539103785214692997249420860078997075128235623322063238812871965912589526401298542925523549594831949870941667720649532871458061805616159484775638400313161975112596359909588111923820474500019319835100173537615231637837987759751898329085494799592366055264053572876385569067882829533078629824582711551019686124563568639112248887587377348895650747263906157143871596705069801584913112195808620226715986866894805292380457353307935752956255003475968.00005061293377360587973419510839660917750343261968255059304471766066833037583695648384406347762802026495179143809182858249127950762136906267346117513415640242283953401446151206134713324551165172362427098250440149855001462216042980335446170276278797980444213889715868185932926050655395053067808203893852856072385480496359487612779721759507883501221112482113500262725746528285278077998496862640128783390632364833946552513854320530813900850988363266016823781022778120403262155902640928835307611281074133593969181372654556458113451549065226409901361707750080832348788143670876290284211278916507665065645620685583578108861278701360355263102737762701209725670177500973055188773085473696502528281312186107852122116332863926910939544014071174268968004794453767361471874521999218066839609278638360661675591890598744423934879027206911362059098141129974368246451467266732679670144655615696073747795346093448140161591881827259740661387606872770341977600341154329375423186216925720397276692624836403460195894621440218743625376466467786684021343945085122260683297636535494133780119384806660800048568958748144759728611200932242513598804977099806653191252413430723944956034512661644700959064056689198342820862797717921601592667721696224059066468483565414159127900546969775342142102103720436824654377331142033826960340977596245099605863212118893420334769796867741542775420089133305439139350354678014786887213701789258530333650832787806936956269281899967564390830447347540663630811470700004007564879678059173181835065725420265962119640438115533479928832821720836020583950553072121001668372623145449498404218148930676452974180900610244903263976046317023430390298393539953912306102842402565093133231816258520622317883459550032009756005585752971048066013698203750338304800495246864387193191855658782920986561315856792756271306376451588424122728230447021223106633964733096950185369364242268628684567248601676032477754257620380269848916285235683961333990719623147371879357338114987898726391855275940968401140102782908719699315343637907876373253793110291372602629874722654531042519772682693100570952197888752864578098749899446694442227814534940219323691534867971629797039383990229120959726472911436825040127494700290351480999982801236081466440420554992146899364293675539201472754642387729425765526360678446920777924102170794146993994190463739220914698408575838769957886446962725110703381340348206267155436124246585840410980666519130559879013393743289206589520194451807981935164156419831340378780288024196173013821382066934539149281086775195746535808244995830715354056591404060148323044244358043637092284384717748856107747305385208580099376843059537737074668793901539299487256525481413845557396618893179651806313080923990270294155615226858847009240560668945562731029164141618751942809748817121749286978113335620589671516246987435171243270316151226907566610701474984554949874272927507794397477742210146715510137453468754873226220796778800025536641320307074167532210428533109854969482347129739640334626176215526861387840357260749138272470312510867759275264558371195481209187358166667108553443374669753371554023418293895021097381646028099209825937396009956566687900178009659900988583470533114007711359593584560168513669459256281555689891618888188871629364094692250897189125486005629052318835212168107921185093077666396751000728400933815922914339500488064531893588955357205619420556134513327703448314497126952485378867702400916691193811540378620764440785881548008150190286473078937301538453923881011604542900759340518805090750349269009126959157765062210775595983077768147678156132863202038880513572641237886214857561795627379770827667372263077632147841090274392988736055607215611045341466091025469439230295564179682354069890626194717027596769452847150986131864034840656903028433868836019888595702639085134911735409676505744169572167449555359033922164032410062030431662207798150044927051822704695895317861368306446638372838186604076359859212824065458299024100190484407117188379388467006652368156049154537186512167043581218683381363733610358962669065344339480830465830703620396941289142562147986208588886151876801367202914474003232382056178574511143184646330412644725399081431324706041327166974377688851004264450388099468931419899127857631408097541859735526835590079868168483163223950351787353952363481338478592.0000 ++ H 5059187623884148798774921848251711217773655388979603489186055852224532619377731399708405655335175686856263116066412317989431468225644798282429384585737088208473508576987482152046941599167781307061657474430869413941678302988434351762218405004678408439023130729700801616515921704049559935174366711191561575830062906676332812631245873206541885594404198083850098040041870307598229116394693220651892352999468048199603017780488478666269811924089104396502465145043297322068150436724081414918143199993326968046787485464512441479166805398401279855111497838887690163339377273117429880359909210448515698558806555753287039704818773800849629279435023857475410307139217139645039112582047896972720123079734025694228548650195246928878173302618201463936711610571154327868712892139941905545982453497997427961687138869048769885692229448688824879396073815145228466869798175274998379400098116954933248092673844397587765824174264642533753387387652587879415172182668052300960075610437243147270954409773160499324292283173773857236867929441425334499437428171896873429869799289377639122461358225572856090012525836812825324064380754113563593249171485892620419212810722663983145355063627390012049034197129709203963191481867814688475077704366883431588736059924333189095669980376768388115150483435170202301539063059279637098017775718719047069157890472719100376722222461337017782946778548025935002041208102516734066358032756366631383223528993953143693178937653967305623865728016955549824670710882478264301640368194561372627437734606805216753761204033290508757886815068848745525949773663299214961664467027064427421986279670871903611971250883304223197105492091214259197046184384290658840967558902911023761976499015091840173829049986800137499012193276310980714872159490429391742235181935026245631916374703626820311879939324808246368192971233394726153023276538467030545216951372421026773751336050418318551924718438710741665702359403717373549319926684643045051697469516520749017470692399632626010696071846603407046508827208189818414080128097379075086268022013628020807472535623259273089243478340267712848274850504234752715630112090277424003843913470157553850684525413783463753014178924004299059459031709151731454259158404110901245023704738341096983559513778467339397229748257616267253760518520968310133828622906403425918059967065961619219697445710112596375345665370970187257282737940236845166867398274437071205354337858456381445326942816033580639520827065467719543027393920638340738738019801616151490920826315104689789137838411378576238290787160886196527761408645864763923123856822689786940064804757221236217745588851134917501805303937929221093606575683790336483473487191108084408754784397891559206294094460233615460128223734766185066682222159592847426523825020545394511252655651822875697664255731356807538116356790639338323763433076802581121481174048452643000079233220520611855853512694476631250601653024400040040058981534999295524551074980925355181169013169639575903239526108183623607837844311062737136054138096087786204452476090806713491572387654557272412056558309002937636406448109474578936441517422520684201467133196597126235057541784775373772574334979216543305725958760036738460876693473804623246081860108567000989074039368983375042224204565882692076707135312637938252307027011132725063875738983445200363682598967925549087510881445912335632319083052623183414312431906359656714141010255161105166915880933121703075912153098195795240008811441203320679531876967857944746138869544548938674041412836823761994789953976475947785518229742272755185491050905138728607206606889403835366253142915670318572034297072317789417114133831169545849986474300808093651166763645372109523652342988326085763611366715559517123523675190050789950181757865413600506909583904464950994289647785927583531302979806985478134418785530703908698603371358602998124158630708370670518179348193085730887731864181874767885217320565049631108179083646623848193847409398090028308866741323577769904534911661700952673617762008862712727087609440728036073247396627300253551620708635001880382578023819773510748348454184947000652916593338249606748151625161887836717443186499558827406550052559591171368298797844870888870110444669348299296851770179833755602480604768279640781279598134633840355751864330476526157438459422057734415752371248983381726475558322176.00005066415057981157189829744883232017442206544354865505070378568442236272345504054608965571585157187776394953983968011320165281623698904925594420978292474927562957422520174874780900391841845474123857085437693857868631640988373188728112282195695670405168655816464746130703515082384421857175595349898448222939803044082090252878041312892147529617698300384502123888929355422695253807259754147665508215525373198509549248861038610280062980840000792898199382887413839977813169439153287825046744438777960398733168873410274901019489045738624541340896703280965799375523315548744144483666801107297989788947220631199262077725047436592556037859764012423869179420576421742903566847046550897933960866402581228844776199190671223120909539689233603022611936771335296701492914153011519676995936708767071136155184508438103931368826129067268011970022070124060900448013210171049176963353019607825188690780321416436686562332538019013398285203447203192255883998948082287002926516100792917533978371708047704617805905519124078687308910833814046859297241171388910768154960607701764894508500791353194949264943970303152177439358486767676207711254242706887361402695756576491077520275005630988017918310907090123025881694020500486657878811997412321848840380883625643384205240487537348669060862476078797585633485256332392020281063380296500460937053140676252421853621898052728339428371392013717991497124424705620400836413677856956585279262842193406782099912678150736917830671170833846305272063310109489322925300764600941655815221155111989390957301457932171895211619985343728049776909743207562271370580303714790096432270166250210969386686419163693910538526327778827012077866897305965331434134609926607165002904188589921518377653690256165666961524026853647687456714388848780580951716715482778510635461707510704787644679610554542083208185525237808571637768753042001705350220139240915927058771975040334009110089095825794814544857040986538629736115016181121777622195114197666324587002451668173356737907612057303537499742978287352474667216464987845339923304346913146830469472944156775153414210680435687333545370410560257468349304297365399106071725475720905365151080559429130546556953743564213666796901950265303230919505290057953700951369525987906505633767617278158417319697717623851895661630072068235626007757824384687000530086405071270777008595931456229347280540609582989957926684005686299732730583330827259830045530651072712370109591081375736825847725249623737360273179749809450052857275872668155644763897401391767274386591032139296937169045775866859442744902087305221310069633625133329031670016031951958345793600734756120809467420232783616433681731451533549490672682991379122331696015200524473469182155074570678428710613553104127252444671009977205043998675439873776331682377074761292859742293700198972281024748788182550846417441543227528525134741725945980951232799092085896729833325846513533143765230986927745041579367470551427449865576683974851522525718902984739461587603352676707675265293486844267661944307607941481130023768179166624062921381920089752543958537849001472527429075116410974907221863492868652875510675727120059151038120867505931711789514967095836232721198725117103862759771072199502166281881037745317376051695672197288188654996376646943195830480740511906047363342555206326846771907898744865415262505671670364245331015076116070382166342511019053892014200574750524062265899181165761137710512045643419015267938773331819526569977503230595799546994793323610357183931276073544007978096558112361900957094882455974879860563273594965437574854082272084430259506165291870734742259235167328474121445629905713106981550392037075734135852173359399553553905702062946351317577815275326926229199240854560323363773314571030445467576750698376903291148267103449236320056379647992271277802054629377414233813944423221123145110981957320195226866554481222868940477809439167215995923661633418504831820045027932045685462173698515665742830250693016668198169053970467171672487060604001211224473897657010068861289764906644328461133984143637095026988263099344901540121478579624366387486031683018444552923099504903999354695304142839206693646493443206525150784748669295384892356958393964229408335146304973780580680394519121188863952482388681398954378502844466750566348881928275657807637135099427767662931659681332522194443076731142144.0000 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.00005060420267796125912541141743807336594008006462367906031366631214669753268119853284908393252622586460403277527720427244737681679966150849545400193826543917355634297567412891157628083352591633168651202018695630647882717102161703010556998564219401524798202100300051537893567562370949802118337314207695587879628207921319104765163742147322163089780719122098557342808906595127538409530896207660199451907951127784842364554450794429305836560195021612742956041288375279346768452525155682355448781134349915059434263197380023842864465129749731767719656622533826888489861916172293026423153261220427161442907959897858857320055490806594433740932693107328014059420054583913945287227948304209716096756939530280292787360236536134350451197450533629360263658814086324764430671230021055042210042383472270582456558447749640999100732460689840845592981889848817126543935038279219300785906810230234233801155840401834730641361212224351283394754762759443666247159846527628656122827029480922235160531974190124155524906310204137215696027227859007394323816401746842990380550279288770353437184527848677472848350734037428155211518647480785729941785845109254928312981890597402498163531035958757971582157579145485735665660682882527369825031903751929678436072052614222788281289334751774858200144826230713643293080717189565622866704536123608597983577496069708796451135268887132034016005707092938276258160975181866838323966250238914444811224646554658014369392372129008685051398506469741253631500922235866986126570612293118107967575186817114369555405281916730952326591562577472106890561453525899577058489077509144512991012879565392909600834646749499382063210388114119929707127155889580681894917436660379669377565610076765857390478406305642945195888397517316705217159422861873283925370821519826916804236232358593771969844133093360089521338462200216860019349250995056990522499657072140416149690781964655143766256874723899879277483305143313166406592347945556463408865744044836320357634824881167863382565253721967499890765997273038671019143340781311469576752750651470251305264073024883898650610565058113107018488216791497911553126771024617678841709524344527883845417125167588963080069840662260879770733122467168227380286931774188960481345374734138660079982989647388091610040188321175613488234254343777275021325378174649141117643921159921711329216919650954098676773376828861768339557635075246705709007924701189054090194226085636430258441951158085053207101740022344035221597685289325036750200125860682639723210993382285222558188013050770616043738470510854172779210762958143082034290143954142776866620363207821146423752122577327430480224194735716304810661014927235556040535689019596784217862280346905098038315038545007150342987751559503237376823728839557875418003628076667418693236955560745458591855828036190232050614929114481746516745924241184385829698474438909338474679048825756996430421680300709146362528328009192023895491363303626128372042097295288604459132251922038255819183502534330540681096264482740385460772631627570845117484723250850331192409124052325161736283769648700020044809234413104838795187278674427860660281478001421395738349314158252623269549983365377397093569773844097807064980794204455129890896034771988160724659155728550711672105496070688788571278181695069937262259894034771956746613133080773112790623792495169839188886405357083630777210875516144194855872554007910538732436000175070424053891298213761434602902044607671812235191439881800594378797958450896870072357487242516333055096326212339781175201060305603317565459636289420430915164580247888306166054150317440784699642836594424320594394477398199352255291453681142287712414563240229188287795324688162485052176709047392709029943002869151925963643901065265052638485883750167510051472848700783006288790113746241065911043306645005331171210428733446025492925034375175380624702511652695212524109706593154617643254822757485939671314807467213778678393474066687449777447405112030147929073147055586339342765628945555281099890870047364956015889322381413476435489742680686573909018634525520531321892943985330480042689240657646412576321531612892688163689755048596236430580510532276193256534769627614488113488815062009402314909788675093954717739153561812689154181964004737591526694777132667898518498555223594421116585164463631068543263002828314432766424983273472.00005060271932144080324924131742820800045058289919408533898392943413883408130117506181193664442095050343269682238476352140613055061301143936434504446091970128680128963410610198114912254480816176304341701366271102912413060452340866111249548840340458992259808092952158193049997373149095800808939322365212625490301822055340954317216544246342371971745703114575199020541048021427006349141944381917561679534578778524647096290858675952310486465650623236727698545493487307420864334627291090101800260285472672341584605864510762035262182122182509415615559634582790338408290626361194984302736764654627363189212448263462404185407378362029272442916058547250556335407260983191093361231247858769024406337734891743761240977049726324859434724537309591326434219458667546347371003391344089160051183356803846870641981376965747106440748532202994802521137141164155212469241352688693344342230173831801207873017986231145006351801302489409492239218743375433314055493678360779131014398254327582780164954583944072316043470943178945767781527554622714144871117163593127572619205777946356633598591783572738746874560611712181247420029237949201391656603708845426122757186985119394500071634834351802031377455496266015346977308254755023320483989060512445057906145898378724752263905160251311049587816139557896739332661368611251213891551005254012085330115568413506695824652839729580306179136982305523198103240513232764709555011635184018186282576608194750508258386103168629972819268396752175982326319527287510488602618687087360959154397085028427293473108454673130924779746861425743003931741634538084728701179452306051213069594091686180366613749159163380688053473621012274198694025307602744884976617693089225033159714794526768270631693206422300052835073932121817470604010369684865553372485758398180958430718263436042435590227874614637735822032781153269024981615783366874162661863919784159785358821085668752329329794155930196021910850084992681624804740757950277518515075179511064249876006792786543705852273653022714752249683858230222413362270669638859627428657406935374704564768147014973183157445775292762524469324178918815667091958675859711198499429406212181482350588815178879209685906032226489736744836623627406206312976991292538893380485573767995254318055724551833321248762721422160247048322569431697885252449077537992291742112539301244357082681722240702802234048376691616397515042236106368494520539175868701693175038768888692592389101001631924568374541991595338528845975748443049127672830642712890608058284272635463298450097360710940667133437686252974601763003985451581242927540304664271896377304897193800626997048368763297016095085147437786431499998970082766901980659236880677930620673256059163992470602502391614189494812050800365265342660859042421607983152933741366344998022968249646656844269726055020058488845844713530708037594189729579416190910849545761855952343960864389575381739364379739992028727674479059849505917938570971144710150292109158499859213758954794003525853253704016712750507791366572435732849905941152359115788827854533010493575745521335137594858144233816804224639175980012910762548543422499062140365562629765324511801945892950096873546116313233425182497913100485431039778393819062456174080592623500173656850334645725493255370300892441798351294212155775568182105741963102304547536615498503450881441437094148148485224883539841086267379879495664503573173485859642300816368621376596365734173677292484627684614573637577146052054232582930518463030000040206803356467740441730927412745588821734724323255002211412244213696893067794401651910307116937048193350521091718304933422957516980933640620223646958346035895251143707010677574769440967545508778563715251180593528340280316167317735108998466315240300829528467148050300392867269268227536236285233941256504073018187722195706191983742245074089964175690698234657485564497874760764657690267915044357461456893711027227499800648079651983347817560954741105697215226273247117607958870482109492997435593817062882431667674972378833529024305944766984436798852018844399347525563155061782259260585706606366229280926053768932003646293443173340439381058171940475859532901641818728168090917398297629232059966154604768434291332536796216787705352402207281156520209399762009413890343464723743097740722500723343302553160011042275123090626706004969657718278955414240119226368.00005060244145622365232774850442649970142597059859514493270647939493712685440546120369786949846766213969704766770969260768371954850839951565060440228281255666980609374115265635769290872700440963641575516837474921714735604097908486222855758530494153322811922093940497437037048838087847332510308100908396863699265140021305139987211892806701342508292578265976687030776375826133466491944642967462430725363900452792053200046404900425022067488372242994316813940988996826692140033251800120521489998005502600585044118233667966073003350289730790684947504063694843336109627966252158275846766979312161894425957231383285424414098024770319308311320714702348736326986122472514763463790206747131841808777053963537460053174873193104598435043742006470986754730645264209028675699925637421518099446862172313933879044304230968078554378308413314699929026936799392716997248509890643048213998518020280481185367191819791349034590762189187992593673596447568724279591365038489050587036759429993662463229202639148766014701793701828997338027160038101828460160554399558868907299772267527233834532252518947019243202665942673151979089798656466318931581875076698321142151360824945571793295356917599286676341244258431241616200161997055501534203985048042981643075269367200074262285545360918591384833396098718628650334313897505327477122838516488010380864371376592952797653297089401682479725513524990859453512024986551095812214371616682258990265768035492906173723158827990086918826121341800671963505620327401103427994622986658429515828266831603201716583860802066381859852094170903809960658054175427964799729620058809791643410555799470443392014650851115493158088164055413213475497547292535315833044255309691911030442566370337183092941250200960157996254590999781817020187850399503327780145360820845799840107543648015377748400788472752882347977889541631858899174698088657125079320110035248223561433341938615099551614596941620531285911260569484730695433444918700322694138762706540383115853435927391161240562186520609948735573564269184883962678706762091910271462496346002235383331278566109203414968674174960499401124669464897006491106792393590146521689113750425698059946610635401899825128537975148983624733010222978972279993785540758934483906143502799297877339803146000730157967204560941079782675153372025699441972963527000247862786331410404889445407154990180841451048908183078942076834694366729174690006247069792542032619774737925335487832300144393714535616496494742872197184667542587856812836934147255665940754573796975949535223807584649950422237330746019660548851072236519802134292226824336194505475127952536753007855735757963511123423217269494440606730778385701479049979036230426185658898404253530360765440173596730870115345051314879263899327537749617322774883654968884322990960870282117285976321206263030394259638039231240555304936103196465690846202964692509219991033084017438565015600065324790985828024839154567895322800427161058229293889238937442350525389153132469928443505558909926931833179512996538595948196858546807045302626486670475543327486839805621518055737722162915326648837609568419860733272251191215542510647698018256389580365841120339612929959068828674693956472417256772663309447245545171190859934053149920314303386812733774860848686038321702637017408367986786335400175632500814511795575446932202527373026842346122341949107804628780571976063067907201020746909416126467727773253817811739183367093934220288780070874790769082190436620638224455226557932725201085398671957976504617620286976877723687534771975709332944647063212418779226942417110919764442160292167857130245720796279097503095283626462521371996260310438458581210791411522883494625939585269051258193577963113177806038679354618814830957803979579581475034217351916091954851627032578818605838756820245233566135044903862567614387756660266524535447620974649588365407622884577953776734336025639074230730081823162539103785214692997249420860078997075128235623322063238812871965912589526401298542925523549594831949870941667720649532871458061805616159484775638400313161975112596359909588111923820474500019319835100173537615231637837987759751898329085494799592366055264053572876385569067882829533078629824582711551019686124563568639112248887587377348895650747263906157143871596705069801584913112195808620226715986866894805292380457353307935752956255003475968.00005061293377360587973419510839660917750343261968255059304471766066833037583695648384406347762802026495179143809182858249127950762136906267346117513415640242283953401446151206134713324551165172362427098250440149855001462216042980335446170276278797980444213889715868185932926050655395053067808203893852856072385480496359487612779721759507883501221112482113500262725746528285278077998496862640128783390632364833946552513854320530813900850988363266016823781022778120403262155902640928835307611281074133593969181372654556458113451549065226409901361707750080832348788143670876290284211278916507665065645620685583578108861278701360355263102737762701209725670177500973055188773085473696502528281312186107852122116332863926910939544014071174268968004794453767361471874521999218066839609278638360661675591890598744423934879027206911362059098141129974368246451467266732679670144655615696073747795346093448140161591881827259740661387606872770341977600341154329375423186216925720397276692624836403460195894621440218743625376466467786684021343945085122260683297636535494133780119384806660800048568958748144759728611200932242513598804977099806653191252413430723944956034512661644700959064056689198342820862797717921601592667721696224059066468483565414159127900546969775342142102103720436824654377331142033826960340977596245099605863212118893420334769796867741542775420089133305439139350354678014786887213701789258530333650832787806936956269281899967564390830447347540663630811470700004007564879678059173181835065725420265962119640438115533479928832821720836020583950553072121001668372623145449498404218148930676452974180900610244903263976046317023430390298393539953912306102842402565093133231816258520622317883459550032009756005585752971048066013698203750338304800495246864387193191855658782920986561315856792756271306376451588424122728230447021223106633964733096950185369364242268628684567248601676032477754257620380269848916285235683961333990719623147371879357338114987898726391855275940968401140102782908719699315343637907876373253793110291372602629874722654531042519772682693100570952197888752864578098749899446694442227814534940219323691534867971629797039383990229120959726472911436825040127494700290351480999982801236081466440420554992146899364293675539201472754642387729425765526360678446920777924102170794146993994190463739220914698408575838769957886446962725110703381340348206267155436124246585840410980666519130559879013393743289206589520194451807981935164156419831340378780288024196173013821382066934539149281086775195746535808244995830715354056591404060148323044244358043637092284384717748856107747305385208580099376843059537737074668793901539299487256525481413845557396618893179651806313080923990270294155615226858847009240560668945562731029164141618751942809748817121749286978113335620589671516246987435171243270316151226907566610701474984554949874272927507794397477742210146715510137453468754873226220796778800025536641320307074167532210428533109854969482347129739640334626176215526861387840357260749138272470312510867759275264558371195481209187358166667108553443374669753371554023418293895021097381646028099209825937396009956566687900178009659900988583470533114007711359593584560168513669459256281555689891618888188871629364094692250897189125486005629052318835212168107921185093077666396751000728400933815922914339500488064531893588955357205619420556134513327703448314497126952485378867702400916691193811540378620764440785881548008150190286473078937301538453923881011604542900759340518805090750349269009126959157765062210775595983077768147678156132863202038880513572641237886214857561795627379770827667372263077632147841090274392988736055607215611045341466091025469439230295564179682354069890626194717027596769452847150986131864034840656903028433868836019888595702639085134911735409676505744169572167449555359033922164032410062030431662207798150044927051822704695895317861368306446638372838186604076359859212824065458299024100190484407117188379388467006652368156049154537186512167043581218683381363733610358962669065344339480830465830703620396941289142562147986208588886151876801367202914474003232382056178574511143184646330412644725399081431324706041327166974377688851004264450388099468931419899127857631408097541859735526835590079868168483163223950351787353952363481338478592.0000 ++ C nan5065212478715893197661243558855337389950704687906109531092214592157100563595393351002086637169559031213388376382555240831695968082451921952807926757786386744997963491522588822392326944820402304507295013634554839761018261123061217220805942345546804229011127743107240395976203700366066670069880729473138001300342120431016710515121508554522933870482147515768571051919179894059202797743349117560228117731060112367703179108998743508929490254972784883206965687609106034592888728311853428652384302193918742014184518212981325599281720069920165290122294487756747480477891089667176902061525840080696568389391226266321013281165887907307796438408131330916098713955280726855194888411020844440115750173342058790199329191788678818554803161552019294173771811158338968322702096281792842030326306424768727062346198983170042557835534081263747235366931123816165618737201435334637785903108682836909744391243611141780299913657757779267121997238571198193077899141873613464035861473186907449636218519059187974676917760220917027754311628879486109574967172516810982690009033341006092008476307528480963226592481350589750504813751441626631661919054291592184294075287381724737371053465088977071418669423909248512867835439899587769928953511210123175003776853562638110851266345468907765636259857881258143428029743790984223722396486825538466428860119292208585432851693740826168983751670876706478513696152035379538068710557378357330357714054826455705629950973696885364355616818953204939752053685004303162466792275388905225480602598922071510430408383006049191972004999070659962188645812324826004480467717295769075127413228446191091180720193486270341973997344585646844256406580270846921999151854722484651423401060082066560158682417983235243548856158155511539660042419451656706655941070597942534078111591809207767343459687461156884876971619989810684894048275699531419479550249167560633320588987769044606505478248318203690963151308835751603684138924131610948751736069384440947372908328164413955607770695906437864965186351359338232453443786160506888571093078569340030552881345482495961076116685820925123605477282082827670754083653153437798460093252920077344486785276731489432333159768371968142369775589590381939211939516370024313555666702480983606423308598615463038808857850995517082175695560612570097862336869562541991254692583931191291189444350533589601934861997240415183227474337067699886682848046332705836284470547402474892769502180828908007865847669612998984196202325924117766907314684238781031052145143643897364231859423717794288808719632132186727412943482658688288031529923153269434389101072304928247463511529006634480148711259765797363582021966279719568775272783763664676788717034689813074543837418475156798267072189128548403086835251175389468883533911351726616369008109453635367667579613056017332006440523901168727372446497359587370899908224679648574591537960721910387639333294640484184498143388519286339187957656162976145122140847958683637900535013232437018672810119107862637206558106401919269237067090207615845580157025855185521976148513591093967540605484222253973688457656041041468721663277425141432877063022970405760656048486345666903294406496520194655571769283404591060254854718382010596546030076009853201863047188685209086021641862533275507090509616771712437659079517239411907435960737256906313236129960902199172498324545531771972699842792871422362273812248748521404615289993006686613937574917856469003224967218955850961542755180770505197009670779952843016701024122100989411108031272495053012236068317720202750258506090128079139504861537330834444824180329206733193163401298782858229316537147370527858733624580353241124541208931153132510246640950420127316538194897887693421720492710785371134107398360611520043692366251600646747220210345486179868554084779010614774303355393471235375029021732152247993819896341844865129060392781134143364429126681630398767369570871090819554700985575883904126185019378704897994486511362882939286024980816925014808643522316112664813314230618136027373039421779213257791332461509041031590139009130795887894289159907569162533557130449841199210071098157001089437541255831447900677584257706141802683701202015774552332358478352282323211988956876939237576675411128901259546665979221215932530181874857726790049573462527708617382163580739104678917804630598542897858005793316536320.0000 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.0000 nan nan nan nan ++ H nan5065149721324643141389935836317400710003327751369363906014867164473686693966829142225219816603800171976982037994274906744638502326865731133422731213164086463892813525348975451526141171913043695269081428071320742162618762454786576229427056843997721564327359712688825312682079488968126846708755679914091890665887158576743094941065763977586068302063517128304925028935964861994408762744864685823055271979000593311217189119485432638677021863032102407577388104841815950451674770152849025892637861055033223300325960576552712714449347948724047763682943612700273338433072838619102309504097234465572391810860446308561497072676029665452247382785022873743904652736995601520442080737976094055160886815967200322449961581146941625741125298600586771009570657122561225543286223029400649154325344078516488366129643763254134025567312973882940940602873388259668234339309271243110056439118302800878956829608965977758521653739799595709048290302325899197678402760025519221824143858142304194069780300225102558848527238307562273769184445829609393139580262080548247207540541432009806019720138004155678435210248915359450637632007031192318163979887592173316319595693884955153460047018102951933802022531455247362768924069926880431690247506024045090165217118369021231685010566159744719710086535503729544908288525835284401449145389953074741299963838519648312304434777831355733542068063427712073782142887159522161290583690918933568508226476736314102598699491438005126592470769161116012954775099854168705220210022882134549268171431286844758395502600712397476605060134556349542819541352753845319590077169082426093267699877554354771360501288010715170017434033687955237161624690512989500006817369255986819602131391719358275225192416983331829309272612970090699602738613752348206017631095526806126977099356360395376264186002719596958642946841775021096999455222216198004384232898439403251596348734695030885079198342821545477252559110421009882052011022147975911748418990733636518916149575887933411900370912495376938801139985155547008483352726965705608791665303969551169570093767738752504966562026593939352978767995584482805382951468004012838831496235693305531745623774300593597608898749297495428222874059614104401871071848132072107725848993556532974385948240555352893743405721215111556233406137925821930344617250708436986869331750413393746762490430134896364199751560022735971726769585449206035676375231375543165842274010789730954669957220365131956713255478347772717584917396857827948975656493656123926708349398683138110459094279275868805028916374382521815256085355267430079861341837035391168093015763087109647435194833726158331040750495283227577403711845988376193729360538219456020990064364007927761985792340616578048713929532548360169959132044460935565047576940469504178363157891730867519984890091869479758077641947740438718356822559423612299781631376403366485664235140498758754632988780657253613567267685048716133718059986115288983460327369132635867956643155431087976081984845683647236951686241431060034502073030006361741602034169747556167344648271232473690906957724201009749167582326031061891074001632980321865029905609460237280230529240131488442498778039895750049002733792833178017743382650949527402166598069659105258060460089632877712903978989229912531976180125706512937099002499924848650481859209133612924020689786109364003878353827051367081870985899130147841577843089048218921048245920972298030600591896995107309584898515226462370560933741304084589692531783114672412465749340667045735146914022733144691012128185939270949295223452265107155873501328172732424897941284283198717219075776208206748408076020739647068198522624090738858935697408095878894417103575482671444532633595661162321426678308966835384882067475605849251214478589123839878634040960901149846342498788689112980226271857986796719119064805336932920135726864534848313340566371730964836988730177783659194393067136619845077977808190426084817615038159033665738038402280620603010884926396642226716616734764978204982016631696411649977373655452659388758307013190743541696206731481901614453465996169226704382765833270237927960925646759773777977753203319225818426564167274890871747168773978958281011041475872011521999927924878327310937748873909959792518059612366641035365723165681654926947957364059268231141389363595865890292438490131971806856915780032790528.0000 nan nan nan nan nan5061293377360587973419510839660917750343261968255059304471766066833037583695648384406347762802026495179143809182858249127950762136906267346117513415640242283953401446151206134713324551165172362427098250440149855001462216042980335446170276278797980444213889715868185932926050655395053067808203893852856072385480496359487612779721759507883501221112482113500262725746528285278077998496862640128783390632364833946552513854320530813900850988363266016823781022778120403262155902640928835307611281074133593969181372654556458113451549065226409901361707750080832348788143670876290284211278916507665065645620685583578108861278701360355263102737762701209725670177500973055188773085473696502528281312186107852122116332863926910939544014071174268968004794453767361471874521999218066839609278638360661675591890598744423934879027206911362059098141129974368246451467266732679670144655615696073747795346093448140161591881827259740661387606872770341977600341154329375423186216925720397276692624836403460195894621440218743625376466467786684021343945085122260683297636535494133780119384806660800048568958748144759728611200932242513598804977099806653191252413430723944956034512661644700959064056689198342820862797717921601592667721696224059066468483565414159127900546969775342142102103720436824654377331142033826960340977596245099605863212118893420334769796867741542775420089133305439139350354678014786887213701789258530333650832787806936956269281899967564390830447347540663630811470700004007564879678059173181835065725420265962119640438115533479928832821720836020583950553072121001668372623145449498404218148930676452974180900610244903263976046317023430390298393539953912306102842402565093133231816258520622317883459550032009756005585752971048066013698203750338304800495246864387193191855658782920986561315856792756271306376451588424122728230447021223106633964733096950185369364242268628684567248601676032477754257620380269848916285235683961333990719623147371879357338114987898726391855275940968401140102782908719699315343637907876373253793110291372602629874722654531042519772682693100570952197888752864578098749899446694442227814534940219323691534867971629797039383990229120959726472911436825040127494700290351480999982801236081466440420554992146899364293675539201472754642387729425765526360678446920777924102170794146993994190463739220914698408575838769957886446962725110703381340348206267155436124246585840410980666519130559879013393743289206589520194451807981935164156419831340378780288024196173013821382066934539149281086775195746535808244995830715354056591404060148323044244358043637092284384717748856107747305385208580099376843059537737074668793901539299487256525481413845557396618893179651806313080923990270294155615226858847009240560668945562731029164141618751942809748817121749286978113335620589671516246987435171243270316151226907566610701474984554949874272927507794397477742210146715510137453468754873226220796778800025536641320307074167532210428533109854969482347129739640334626176215526861387840357260749138272470312510867759275264558371195481209187358166667108553443374669753371554023418293895021097381646028099209825937396009956566687900178009659900988583470533114007711359593584560168513669459256281555689891618888188871629364094692250897189125486005629052318835212168107921185093077666396751000728400933815922914339500488064531893588955357205619420556134513327703448314497126952485378867702400916691193811540378620764440785881548008150190286473078937301538453923881011604542900759340518805090750349269009126959157765062210775595983077768147678156132863202038880513572641237886214857561795627379770827667372263077632147841090274392988736055607215611045341466091025469439230295564179682354069890626194717027596769452847150986131864034840656903028433868836019888595702639085134911735409676505744169572167449555359033922164032410062030431662207798150044927051822704695895317861368306446638372838186604076359859212824065458299024100190484407117188379388467006652368156049154537186512167043581218683381363733610358962669065344339480830465830703620396941289142562147986208588886151876801367202914474003232382056178574511143184646330412644725399081431324706041327166974377688851004264450388099468931419899127857631408097541859735526835590079868168483163223950351787353952363481338478592.0000 ++ H nan5065149721324643141389935836317400710003327751369363906014867164473686693966829142225219816603800171976982037994274906744638502326865731133422731213164086463892813525348975451526141171913043695269081428071320742162618762454786576229427056843997721564327359712688825312682079488968126846708755679914091890665887158576743094941065763977586068302063517128304925028935964861994408762744864685823055271979000593311217189119485432638677021863032102407577388104841815950451674770152849025892637861055033223300325960576552712714449347948724047763682943612700273338433072838619102309504097234465572391810860446308561497072676029665452247382785022873743904652736995601520442080737976094055160886815967200322449961581146941625741125298600586771009570657122561225543286223029400649154325344078516488366129643763254134025567312973882940940602873388259668234339309271243110056439118302800878956829608965977758521653739799595709048290302325899197678402760025519221824143858142304194069780300225102558848527238307562273769184445829609393139580262080548247207540541432009806019720138004155678435210248915359450637632007031192318163979887592173316319595693884955153460047018102951933802022531455247362768924069926880431690247506024045090165217118369021231685010566159744719710086535503729544908288525835284401449145389953074741299963838519648312304434777831355733542068063427712073782142887159522161290583690918933568508226476736314102598699491438005126592470769161116012954775099854168705220210022882134549268171431286844758395502600712397476605060134556349542819541352753845319590077169082426093267699877554354771360501288010715170017434033687955237161624690512989500006817369255986819602131391719358275225192416983331829309272612970090699602738613752348206017631095526806126977099356360395376264186002719596958642946841775021096999455222216198004384232898439403251596348734695030885079198342821545477252559110421009882052011022147975911748418990733636518916149575887933411900370912495376938801139985155547008483352726965705608791665303969551169570093767738752504966562026593939352978767995584482805382951468004012838831496235693305531745623774300593597608898749297495428222874059614104401871071848132072107725848993556532974385948240555352893743405721215111556233406137925821930344617250708436986869331750413393746762490430134896364199751560022735971726769585449206035676375231375543165842274010789730954669957220365131956713255478347772717584917396857827948975656493656123926708349398683138110459094279275868805028916374382521815256085355267430079861341837035391168093015763087109647435194833726158331040750495283227577403711845988376193729360538219456020990064364007927761985792340616578048713929532548360169959132044460935565047576940469504178363157891730867519984890091869479758077641947740438718356822559423612299781631376403366485664235140498758754632988780657253613567267685048716133718059986115288983460327369132635867956643155431087976081984845683647236951686241431060034502073030006361741602034169747556167344648271232473690906957724201009749167582326031061891074001632980321865029905609460237280230529240131488442498778039895750049002733792833178017743382650949527402166598069659105258060460089632877712903978989229912531976180125706512937099002499924848650481859209133612924020689786109364003878353827051367081870985899130147841577843089048218921048245920972298030600591896995107309584898515226462370560933741304084589692531783114672412465749340667045735146914022733144691012128185939270949295223452265107155873501328172732424897941284283198717219075776208206748408076020739647068198522624090738858935697408095878894417103575482671444532633595661162321426678308966835384882067475605849251214478589123839878634040960901149846342498788689112980226271857986796719119064805336932920135726864534848313340566371730964836988730177783659194393067136619845077977808190426084817615038159033665738038402280620603010884926396642226716616734764978204982016631696411649977373655452659388758307013190743541696206731481901614453465996169226704382765833270237927960925646759773777977753203319225818426564167274890871747168773978958281011041475872011521999927924878327310937748873909959792518059612366641035365723165681654926947957364059268231141389363595865890292438490131971806856915780032790528.00005063723879206311424890810161746726813755513361991857112451419978776900448528338527634205495198941015602506845552062832535391035381893826714980925084857543130056365240788354970911530439863164675367501478914039958492469882194505038742303665545392942706727603368842221458808125312948532916080432783235965978785491230817221077991435562546812286322027886941261060823753339225655813921746389693045204017915371225774100961634708939766664010484345171462538684912681492776310375390517235886078469008445559177402354060545387041882183796291054755956868201001764205246270711220550379896141215350590271831551730091893592837478720938000193599033718688530994863344328065931000539076887587094016787853330554715997182361737447622737710569966102149246159126779423654636067776737758689788064815442647423437271750247093307742887455550489759591810017329315844848933387783784063222891547895676939456329836553478659622529589181864136991193584177724961474331983071248854693825564019385530455764789669061841351002570141856806826269930393353407851598465121909557358915736094073158337922353038090453952332530864169970947952330322824827916530347689753447891550962834182304371247852638807389642029109155614174182738545381296047247138302646048886532266379778254634986960978815816624372898481882299911546176883966599363089848393129603444761860787074252396333407031362537093066257716320760176555501726130457419812477970663198980264642756031547519787182698613203708133762087397741533049184077333153336199612309395401477382794762645607660254008889419080526689794777938071551032419504680954000111849181014765657940837141841050944618131113721002757397723188232112368675364390763038352910002470411701408580140507052072832388889675982577289723078513811685584459092209378660547897779414259550989603461315256583515999570169681067136152197828461184329353316973131294130939297554329770150417206042947590025196462645801820254197796924875578898246841007775876353448515221160820651297054735307150031621965257778392077012306505863285430228088616450360463259757565339755104512604849169801757251556272862674035532193182790262096883386646002913108646328298924220303638263805858205553349450176249206131669953996604379421049736141710851511010596804814777389655431559240558434731325676951761097846060846680280426956734280648183559872848628280325518609501309675041154479878057466284067904654735084568350041691102071056492220581146869173927398005804721428968464378849500272655925102004148943548794606057933650925420401036515816189670471818756625017140386819907344989957093234907066589446943633532594152514817597410057669196450554822909361275756291802802881579657243439931108358980580325838781522428884229484796741096334520942435621025622407719308044248004591680640377122452214172445330588401142100979590095189387763565778155891942502536678393404567097257915291556925897471468449870992778432592322996241852487609763942698248457227479242378993532260878604056234062129882445597267050906032154216195566264482475897590934171648908031021344192970005794335542305603688163273258261795234717826025932395058349296348490160608423679034069672217617553763307699717168592445076796503194585649313273171910612461230729827295804000306597726481339384717069167139640935171729604810902332699148240806315884192720344300775177614019427673243972855804233368705902605496953702132773151745889500336809049169018000660359235104355773449639324816514853081560241913638491884188932698863503831754263506686422420707035277058100758938515298211161805861957134943473055271335462595887121773998740991903420427204804182490003442810732426461643654540179127808154343156120912295069341475523982075002773924571902216919968121819057122538807042503166720080681595859365994333220449760957838396176756103862500383567370124429505989688405579679907460724027045594584245922376560342751348456397728375981419262705349897846824634954711547463433175356063745581498649798412493618040486682274771507880703444150749706141623248795664763839886429896918154546403023816119429081362214901648065657026018260430683346087303908416148953257351761627919628004606674225289486334564036296857606440154024348718124373923869187432987415828640613118333988241013787067145680639667390141164226375816324970845379055725239874445650370539562251809938622647164387607255187845889505178016207913221732958208.0000 nan nan nan nan5061293377360587973419510839660917750343261968255059304471766066833037583695648384406347762802026495179143809182858249127950762136906267346117513415640242283953401446151206134713324551165172362427098250440149855001462216042980335446170276278797980444213889715868185932926050655395053067808203893852856072385480496359487612779721759507883501221112482113500262725746528285278077998496862640128783390632364833946552513854320530813900850988363266016823781022778120403262155902640928835307611281074133593969181372654556458113451549065226409901361707750080832348788143670876290284211278916507665065645620685583578108861278701360355263102737762701209725670177500973055188773085473696502528281312186107852122116332863926910939544014071174268968004794453767361471874521999218066839609278638360661675591890598744423934879027206911362059098141129974368246451467266732679670144655615696073747795346093448140161591881827259740661387606872770341977600341154329375423186216925720397276692624836403460195894621440218743625376466467786684021343945085122260683297636535494133780119384806660800048568958748144759728611200932242513598804977099806653191252413430723944956034512661644700959064056689198342820862797717921601592667721696224059066468483565414159127900546969775342142102103720436824654377331142033826960340977596245099605863212118893420334769796867741542775420089133305439139350354678014786887213701789258530333650832787806936956269281899967564390830447347540663630811470700004007564879678059173181835065725420265962119640438115533479928832821720836020583950553072121001668372623145449498404218148930676452974180900610244903263976046317023430390298393539953912306102842402565093133231816258520622317883459550032009756005585752971048066013698203750338304800495246864387193191855658782920986561315856792756271306376451588424122728230447021223106633964733096950185369364242268628684567248601676032477754257620380269848916285235683961333990719623147371879357338114987898726391855275940968401140102782908719699315343637907876373253793110291372602629874722654531042519772682693100570952197888752864578098749899446694442227814534940219323691534867971629797039383990229120959726472911436825040127494700290351480999982801236081466440420554992146899364293675539201472754642387729425765526360678446920777924102170794146993994190463739220914698408575838769957886446962725110703381340348206267155436124246585840410980666519130559879013393743289206589520194451807981935164156419831340378780288024196173013821382066934539149281086775195746535808244995830715354056591404060148323044244358043637092284384717748856107747305385208580099376843059537737074668793901539299487256525481413845557396618893179651806313080923990270294155615226858847009240560668945562731029164141618751942809748817121749286978113335620589671516246987435171243270316151226907566610701474984554949874272927507794397477742210146715510137453468754873226220796778800025536641320307074167532210428533109854969482347129739640334626176215526861387840357260749138272470312510867759275264558371195481209187358166667108553443374669753371554023418293895021097381646028099209825937396009956566687900178009659900988583470533114007711359593584560168513669459256281555689891618888188871629364094692250897189125486005629052318835212168107921185093077666396751000728400933815922914339500488064531893588955357205619420556134513327703448314497126952485378867702400916691193811540378620764440785881548008150190286473078937301538453923881011604542900759340518805090750349269009126959157765062210775595983077768147678156132863202038880513572641237886214857561795627379770827667372263077632147841090274392988736055607215611045341466091025469439230295564179682354069890626194717027596769452847150986131864034840656903028433868836019888595702639085134911735409676505744169572167449555359033922164032410062030431662207798150044927051822704695895317861368306446638372838186604076359859212824065458299024100190484407117188379388467006652368156049154537186512167043581218683381363733610358962669065344339480830465830703620396941289142562147986208588886151876801367202914474003232382056178574511143184646330412644725399081431324706041327166974377688851004264450388099468931419899127857631408097541859735526835590079868168483163223950351787353952363481338478592.0000 ++ S nan nan 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.00005067418720616158482961384384879394189393972149470588817327124926745964390278999303435219857447439886235978640407035744130170554450008694206616745371113604115418875957898760085233107704068835394794071774777454634033335894790113324181468953186231883056265446919324152040383490883184055480792513155451027464132623336381712775737164522002983626920599056186378090843750310093346933205374959987081053650503781833056793491198716580847484698786233482042943332890321825060856251290361442969390138237988996226237515801229074969083974663335656833577992441023032346431614152423090017830744194685862764892728694521773036517452963740467394656381317356239839208401754675677869448930512235015232555837018330680763966859934615343682194803889004771149048812798257036963025005854578669973642972279441712693456327704988540974972816273919030213443772442151177561032342938723300631036329091570596152296166119709222848368834226754704620969755162882041120465323450618921377814047148799404530741123332720033443207374930399479929097900035767391439070580819267018623391372705890734636178872744078421458079809589918847587627441645686241498071977840135282903912925486329461666899488844093044070995276402461901400373241248314163592546661197303973380708465423620139338378188113333954391170893652300599354058304115996243013712854312074683323541103370856432876710454845563937936309920387339402569999412048182398910020774961654054817097318510177281974415582448560224454558259290751835490863261660958656274648615168403842011668702799876393755829249893820636415036431825303229004170384711808624737802991807418686093216054677761275362799587789884367242522037913620563639023570889579309567915897017575716009765371744596488231216337448886397868049169842935872536199892930840970242549453501471907543369997468429417340845598790324195839161921428660505820820238117141784028234651287501705860969609816799368071447005054905613431404302799279201177632569373539700927287802813279774085560572788540088581540481490877727328641192743880666653243614607033847490400116155740683249250926332553989652589184950641371416786889686742676690342984095873335039705273493640710893805837995452097647463753280733241178802816510458024191059103996553503856379877458371349975765408140457323200608186499391666115392706489276222836610559070892430161353835003613944203114089188345394568157053906102791790165351987124690452895917416346252278681267445739897917411500669854663704649505523592476916121882659868332356695509187704915127068324260494818193881487512734432873422026706609232318722252987055482109264625523769192349236184161848563892714370759495572622427368569267033007243347263870053536636993965784127991822075731526648160656472951742669897125650739664032236957819845017949821765232984969132542745860375502490534684372816940355217446122272667485508657276651685515139017178705999965983230327491558884263655989006513109578245052105713324472064930025696786902037775333991984764691771361628135259718630176101739706659987915950316254358460034556077017378346248294681692177439164056173997373128293188272625857531485634770231752869206240776244976791087518027387136430946926164728972992003901790558507958585156861463920999412364015238117289996427821088445628043165732135084555776960270938950859092506725922619430268967576880191992019294797191503707032550629979407037729766106811657888873861916451172289720248780033633156986590834181355085469542069327713107201661794602620772727718020657017107495918527138249623980476552692682824924593639227335727246513217176227583051487638411261938117773070428019309471038882168971641986259357568836436489916180633151559466006661228331386735220368411965305754543034496874129588335852536184175550482566989219204779477401542720916106799773505361449711730476943433526882261806879961386294194655419068645126480629515114482035869406231402044387898006896247909584317077622051281716540099735711211546328508007188890411884181572059774701360163566145551270539851747816559590631341954120286536886463350025666288827202427530156955799032332048227608061462612363842297717641340672779724641735033571241396838750230035346888422800462816008650936093047627324394654435331437697390920053428500130860234992893268361442417735308036517155362576130547667689901803946380372506741004871754772057933674322591878899942461908893714463326208.00005067401783252042700857157065811573847159957123387543814701196673155792204789794888648292716207333851276901583429393477075723283248060312023328256990002784123337155828293421429409072284895628248929990460632779780946784681323462530266963004789869602454700796144668051573266975526582128847366364426720061398690956668634778892935542217172011016346130786905663569966684284082245165471961543758477878110396979132035235858465286470259833157602534576533298990504054562576023635701679747518589609496444060515794381679211874806061356527670655975932064463655221434311043287195625208554237023858736467061765576565582002213851447402077134196176850691938562087819229379901426996318494375735334303081519878861784488733495552086057326263053653450227587048505655321346185616092008826350201274840028750615874425840905491740117182072400417322178922040677146533482230009677902226378474673444911225836665691463665307429956323102787502617086319455184600723605529920631768237917678645075628397264701460128258536629139692999989505154526840860830017187661119176027392077052096141377672779108647925764002160487668135670428398209654540014504980018526375587463285776591804665660633330436166543796075048061003018782657603128056372100205261696857102503848525672205895361492385776686114828003733058062960980980440133385623771956600515957444114162161852749974421469356286781192683300106941930350557799723775765938003874067626706710056404989341422748134774863347591147894243980740853286441003963340006842828283184469822652771704470006997986006930031391231337774601824854089480705551339740486853454691730079167928802660909549674679718089228737829842531039829199282544170738159795883271780144625944008010606693501736106222025957125100162308277114332413009834946264202487609815383912727128976910445480931855036058381169179269233217676530289263933799540653055351155840383095844722786236222906296449365258578109797384595378798576064385251636294012369765634033927093113486120971569300167391381767702149203305872995849424342497833883071853549510765965589990729183570484663151722462521426400379233441785546482525880755953214318217887736782063400469950272474785361871423262963000157655695774838907473747731154856176844914635021530088533344664154238167034315379898562451768778256520009679172143912036649857643592545443124710142885366819189060751933278949510071907697036631479031871575902354001607055105371027343573937011007591444153712580184993331140265231369636726715620722348613249120657473620950540623269838279306462670495291977573277165793707848434582229514145649505475516978880206712123791126676772483507565851292940319620857491746496720374886529158427403426738749866340557108507548157409923077531233828544968061761531239379768344655033904928096011673531043740774093810850695584575188277320071535975204570227804083977050117346706190133125910285016340261876248240295416410720042140892358879425049125485913764428130896008914250363733265496280233723666614760149630565539626527619718462480987516787548191465579652608266127169768139302241512773731414647069560368720500821930263475755208291012842063511225111662382734367809434855243086977140297905309179311349988387490085411066519148566232007975951085866409965778143743971959041622706994942118600466152421030055542180108213784691749980884153981318920478597429872262386111030646449292244528134321671289773846518208892227006875410788527351211699383553656454879061984354845040366360298234762695091473870563387411453992618705376077336964701958458203588840983537024525082849192717256353189704378901148265026333917373251406040573854762557894290279238970808826266252211933233137529283378245002498156195259215291355501579975151342026103830655094896844623343287763587604181224860997394326801500721420710508795887725401153320899194038363807015918335296915409381094880809003861742583899371685471137332635355729250195284900255675894857004535005706207828705573027826929105700330738352778286547477321876398974781044972979857183694295020565180234323873803366588670628154919265693007403063777181115038096173831470068294652519711767088746734539237682186135130110834315370790671833378798255178801477171170474349626661047488953738561694936410467196375152478153817989665437539326256554668958287471984739039552538887357831240462628597637219890416666860746822270610427202435899184255820890112.00005067402509610737724648956943359709763318681700658363364879990284355913519057314916048521132846013349028588172470570521298991786021818814525586716118666020454025383270681031442444352690316490831207170495687641903634878974544291418427216390667604168946462176552053065625130769015722813091891495583764730350602408994978072721469450792958785639625329352958590254833686489720521942978944644977022705320350266106445480098583135450155437258213342547943649829446764411603646261319622111455119904134868876531418299980264226267393848519624842133128992241208880185737644419096038430811948574113083585432100421309221405525917082116659381633058708582003239982117459351080847527581687522518280427659248976373763085670719513211908525229002902257832104352423940356885478753079328923656599442885367074225564511152787498668715023550444402459299072272121237107403987429602180308644753870955656505865924246198065467857304689906071704984663202007078038235760815247503171147552689444499920426950770628134866584621253132079395325566060421621116029244584231711074960768263199030423410320571241232981152267018459798574706447855594955666129128311564036643060217865909963215039322970604571052474543029025943657838198672443701846226919409595808578508647004975363549239785646049706793246251129677864007910072270772202325329980984868724914228465358230690597895210058827652911655430658404430977892477815091446596783661623790670446511195282462214076878566230296768561671126799360333305282813010419573410320522569905334327845001429296251813511987467713609365346820484029402630165202180082530391794832518121933496952602573458894610598195651961220712033861018916821924680957717805744923482943167425814911045145548427137541973470811969983473474727472402695321922283151939123135790176630680266648239078971815889809679503403213153482705315918269444012246145059696923494694501510910471790265057363366917306493390454538076770310251767647154943538984477027757105089505267770788616900050121532693643939541192522392491182248626743767041799482975437188164540822833320671205672979352432998558873652407822126773751680772140444655231297299490409318719326362897741022122120733337333738683925917556123628645368356072767379420734110649281224620717813091642978430941685595561240113921601940630543816087618436268715614894435764157803871878927669112142661389033618105293735865059394819814156928836262558964390662038521708669836658651886597025179274879842950895453667804329367530345221134428519260213798875198847246331248483492214855025215265376733940215180322102855564046169853336861374295960830465671337200522356179988708193498498214119896100790085668583185568223389106534825276804788648582981516617523628972955785864954595732261261560460590579920834573282642782810174473465491764492074771126682313941048734983976801006403743566879276933770752740063367837783418627432004985426118002552240440022522581258744855870957449583104108754906208744695705560583317409798638270914874746042374597733258701457259572077523907438023742007007393616256870563009702191185514865520519717006577687067913029855867357301125757475630204517281126974531275561330575445972971902787247367182795544612261185855104187534917108334716861751806253403991894643141157615833562181943459361407074600861205884909255014153367210309045229974535505076048380611718913377638823244007248706797110226592384688894906627752021724099700790372550435590816783633768612693404574032684955557591164829637114898002297701580984386466782687092212342857306006570229740412297360441991244109874921677223420636824407513590535422571681877037590489404985301343659664730198989910619082031810301094319537646549523435620372517026366492544767570051136181082450606347912905941178546918242995430278922892554248668234291469437618749949310691248072121241549095463462621344504272898601369364647738625992965587539459039936045951582670105457286544083081600924133296706467801107133783401653988853802810516728789185616035944396329696412489835233172104888558580753158630122972451219735568576680589372862197388922122347880432332834621734367814627739106976586361628144077617561355062084482340535475320147947660725468702794933409595388816891700286459826056190303407088741830659958830174164089921857514541792118554102666787738676273621722921721490038703465436194778960673897152609539097635774193627278868480.00005067402509610737724648956943359709763318681700658363364879990284355913519057314916048521132846013349028588172470570521298991786021818814525586716118666020454025383270681031442444352690316490831207170495687641903634878974544291418427216390667604168946462176552053065625130769015722813091891495583764730350602408994978072721469450792958785639625329352958590254833686489720521942978944644977022705320350266106445480098583135450155437258213342547943649829446764411603646261319622111455119904134868876531418299980264226267393848519624842133128992241208880185737644419096038430811948574113083585432100421309221405525917082116659381633058708582003239982117459351080847527581687522518280427659248976373763085670719513211908525229002902257832104352423940356885478753079328923656599442885367074225564511152787498668715023550444402459299072272121237107403987429602180308644753870955656505865924246198065467857304689906071704984663202007078038235760815247503171147552689444499920426950770628134866584621253132079395325566060421621116029244584231711074960768263199030423410320571241232981152267018459798574706447855594955666129128311564036643060217865909963215039322970604571052474543029025943657838198672443701846226919409595808578508647004975363549239785646049706793246251129677864007910072270772202325329980984868724914228465358230690597895210058827652911655430658404430977892477815091446596783661623790670446511195282462214076878566230296768561671126799360333305282813010419573410320522569905334327845001429296251813511987467713609365346820484029402630165202180082530391794832518121933496952602573458894610598195651961220712033861018916821924680957717805744923482943167425814911045145548427137541973470811969983473474727472402695321922283151939123135790176630680266648239078971815889809679503403213153482705315918269444012246145059696923494694501510910471790265057363366917306493390454538076770310251767647154943538984477027757105089505267770788616900050121532693643939541192522392491182248626743767041799482975437188164540822833320671205672979352432998558873652407822126773751680772140444655231297299490409318719326362897741022122120733337333738683925917556123628645368356072767379420734110649281224620717813091642978430941685595561240113921601940630543816087618436268715614894435764157803871878927669112142661389033618105293735865059394819814156928836262558964390662038521708669836658651886597025179274879842950895453667804329367530345221134428519260213798875198847246331248483492214855025215265376733940215180322102855564046169853336861374295960830465671337200522356179988708193498498214119896100790085668583185568223389106534825276804788648582981516617523628972955785864954595732261261560460590579920834573282642782810174473465491764492074771126682313941048734983976801006403743566879276933770752740063367837783418627432004985426118002552240440022522581258744855870957449583104108754906208744695705560583317409798638270914874746042374597733258701457259572077523907438023742007007393616256870563009702191185514865520519717006577687067913029855867357301125757475630204517281126974531275561330575445972971902787247367182795544612261185855104187534917108334716861751806253403991894643141157615833562181943459361407074600861205884909255014153367210309045229974535505076048380611718913377638823244007248706797110226592384688894906627752021724099700790372550435590816783633768612693404574032684955557591164829637114898002297701580984386466782687092212342857306006570229740412297360441991244109874921677223420636824407513590535422571681877037590489404985301343659664730198989910619082031810301094319537646549523435620372517026366492544767570051136181082450606347912905941178546918242995430278922892554248668234291469437618749949310691248072121241549095463462621344504272898601369364647738625992965587539459039936045951582670105457286544083081600924133296706467801107133783401653988853802810516728789185616035944396329696412489835233172104888558580753158630122972451219735568576680589372862197388922122347880432332834621734367814627739106976586361628144077617561355062084482340535475320147947660725468702794933409595388816891700286459826056190303407088741830659958830174164089921857514541792118554102666787738676273621722921721490038703465436194778960673897152609539097635774193627278868480.0000 ++ H 5063829188010568148082821532571781118748221205614188581500732157932751111171635228934114224943003222152906968768300169873500759291745794181340226483973793181631727401707079041322782868626117710929798690142524110354334300907157223437891266795300351061465248812803387646486574691997512080016279202227734999487595138846876967311904267884891653726430408026582063003923637938396130634778614858502401195137322586349587438403495750308727237886410661607208863301799952586139938946318811446816026809257060831632827658311778541478148589052521721613232990215118429189054660594615088665524845970681051637336665424375953397071702956491398270287942900611622126904940921424668298154795222707230942183776094414628135088717287088821067643682852265958234246436441749259120218898532085749340507655816983937512218254254804347050858773847123818562412318212816202797340913100245053515770256887516210130567424442798802986563178470911280135604267593597478154203649829608635907497596841236410364230763458989906083232017618708487594039937837601609196681643540822901614614792850395074945620215188009205378228512661804513946512431338090735102914591694596987419769277170953366295733989354776659955369744811509132345804391606911632462766270069569626710630548440615975357331061282373460362048030127017043445294196894914407537347801981816520718079567060187170354929816873245036959430228932512488346233876214980724451478939937932608322148499944557565515200236279217027450483025452342141661298061344799732481981528999374074637353143917160193484193967776559993323172391537885867886875931483511293555965581738603490772672401160628471346511861031353638073506827062463268235186002363538826613643415046125849890497037423336498283489776696844986961419525447591311747417829982728525190886783747388225297037126963181985393117671751305238399021983209566325612947968578379558738122592794036809250810112426422060398094307147479092170449807117451717368071583796613450993927882809958227133060198455289553363257796416957766898446413160378938831897133682550151886569333459981068290180839137706838562749292337579087494449804131217106639433753951852356990445845601977268587812308875413152098130855166595580280082645934666133393037552692713195383178923542892201887911168861340049495953723657802231742240383571710218932662549798691701350063404496026001997739400147292940932889460350570154065443838801935740627014889859483040530469085614013632412202662489502103154105707780180182003560872255954633020887264075328412669919965904642682472222860170140200486875451826092795529744096957996208634062082600940341546892490871349400864808580103627464938507698021822144178577674954625060947823527943873632193173280209433817621699958219398965513995587967532324712611444428965561152624051824701303572784797229616846448901740428582569245768996015670333989760833407654450815271509786044595069289759996455053010615593586658628784246277407502252868086719713154885833645440943011916226043057901380596784982924211280410536774006755041504635167824730702500708272729284297416578094984848989547782354629935215136710037253560124575298924459654453609098707643316361279803092627693802650887187422974262121259464389677663882624675708645399482478182337682289751966729039095686442675393672892257704564125419242420162069648920096308718679628287797472610394927638392434984650322046225863342756304807288489237325100011139756412709274558324888591322645396958618666048506357885390111056034938594707165799428177776278682996923276682390292941009909962576319826565648371421810701436404700531491705345448532418151509456964435612852670936095654027893951521076548375585470514042744106759997247486828867566124841468548118363189169321013212448928153224307553736469537589908342186398711723480887654617124988417530840979839594872467738021588936549806064422640345541968598195543712510993648468809224780352282868433487849174056087256283314018510222049848547863286642879135313216351025307061737653713503929091735446807981271179932160092390785129643942455659771941508661922549265753056650526873673634236955986507459751602404832963380300436528989170634574796555638871002753127817699840030069967865730397897208136848084268560659997587983020022834321459115247003629530604000346657614157299038541197983476003262634147534081361284703300595838597169187512295711266707208196065329152.0000 nan nan nan nan nan nan nan Running tests/dft_bsse/dft_bsse @@ -39381,7 +39286,2021 @@ running nwchem (/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem) with 1 processors verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations -OK +failed +@@@ Comparison of Output Files +@@ -6,8 +6,8 @@ + Total PSPW energy : -13.74176 + == 0.000 0.000 0.000 +-Total PSPW energy : -14.32394 ++Total PSPW energy : -14.32395 + Effective nuclear repulsion energy (a.u.) 85.91 + Total PSPW energy : -14.27678 + Total PSPW energy : -14.33590 + Total PSPW energy : -14.25267 +-Total PSPW energy : -14.38970 ++Total PSPW energy : -14.38971 +@@@ Paste beginning of Output File + argument 1 = /build/reproducible-path/nwchem-7.2.3/build-mpich/QA/tests/pspw_md/pspw_md.nw + + + +============================== echo of input deck ============================== +echo +title SiC2-MD + +start SiC2-MD + +memory global 12 mb stack 12 mb heap 15 mb + +set nwpw:cutoff_boot_psi .false. + +geometry units au noautosym +Si 0.000000000 2.00000000 0.00000000 mass 28.0 +C 1.2400000000 0.00000000 0.00000000 +C -1.2400000000 0.00000000 0.00000000 +end + + + +PSPW + #******* Generate a Pseudopotential for Carbon ********************** + PSP_GENERATOR + pseudopotential_filename: C.psp # C.psp is the name of the datafile + # generated + + element: C # label used for the carbon atom + charge: 6.0 # nuclear charge of carbon atom + mass_number: 12.0 # mass (a.u.) of carbon atom + solver_type: pauli # Pauli or Schrodinger op + pseudopotential_type: hamann # Hamann and Troullier-Martins options + # available + + atomic_filling: 1 2 # Ncore and Nvalence states + 1 s 2.0 # core state 1s^2 + 2 s 2.0 # valence state 2s^2 + 2 p 2.0 # valence state 2p^2 + cutoff: 3 # number of cutoff values + s 0.80 # cutoff value for Vs + p 0.85 # cutoff value for Vp + d 0.85 # cutoff value for Vd + END + + #******* Generate a Pseudopotential for Silicon ********************** + PSP_GENERATOR + pseudopotential_filename: Si.psp # Si.psp is the name of the datafile + # generated + + element: Si # label used for the carbon atom + charge: 14.0 # nuclear charge of carbon atom + mass_number: 28.0 # mass (a.u.) of carbon atom + solver_type: pauli # Pauli or Schrodinger op + pseudopotential_type: hamann # Hamann and Troullier-Martins options + + atomic_filling: 3 2 # Ncore and Nvalence states + 1 s 2.0 # core state 1s^2 + 2 s 2.0 # coren state 2s^2 + 2 p 6.0 # coren state 2p^2 + 3 s 2.0 # valence state 3s^2 + 3 p 2.0 # valence state 3p^2 + END + + ANALYSIS + psp_filename: C.psp + psp_filename: Si.psp + END + + #**** define a simulation cell ***** + SIMULATION_CELL + cell_name: small + boundry_conditions: periodic + lattice_vectors: + 20.0 0.0 0.0 + 0.0 20.0 0.0 + 0.0 0.0 20.0 + ngrid: 24 24 24 + END +END + +PSPW + #******* Generate a Formmatted pseudopotential for carbon ***** + PSP_FORMATTER + cell_name: small + psp_filename: C.psp + formatted_filename: C.vpp + locp: 0 + END +END +task pspw psp_formatter + +PSPW + #******* Generate a Formmatted pseudopotential for silicon***** + PSP_FORMATTER + cell_name: small + psp_filename: Si.psp + formatted_filename: Si.vpp + END +END +task pspw psp_formatter + +PSPW + #******* Generate a initial wavefunction based on planewaves **** + WAVEFUNCTION_INITIALIZER + restricted + wavefunction_filename: sic2.00.elc + cell_name: small + up_filling: 6 + 0 0 0 0 + 0 1 0 -1 + 1 -1 0 -1 + 1 1 1 -1 + 1 -1 -1 +1 + 0 2 0 -1 + END +END +task pspw wavefunction_initializer + +PSPW + #***** optimize the wavefunctions ******** + STEEPEST_DESCENT + cell_name: small + formatted_filename: C.vpp + formatted_filename: Si.vpp + input_wavefunction_filename: sic2.00.elc + output_wavefunction_filename: sic2.00.elc + fake_mass: 400000.0d0 + time_step: 51.8d0 + loop: 10 10 + tolerances: 1.0d-9 1.0d-9 1.0d-4 + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + Mulliken + END + cpmd_properties +END +task pspw steepest_descent + +#***** Setup conjugate gradient code **** +PSPW + CONJUGATE_GRADIENT + cell_name: small + formatted_filename: C.vpp + formatted_filename: Si.vpp + input_wavefunction_filename: sic2.00.elc + output_wavefunction_filename: sic2.00.elc + loop: 25 100 + Mulliken + tolerances: 1.0d-12 1.0d-9 1.0d-4 + END +END +task pspw energy +task pspw steepest_descent + + +#******* Generate a initial wavefunction based on planewaves **** +PSPW + V_WAVEFUNCTION_INITIALIZER + restricted + up_filling: 6 + v_wavefunction_filename: sic2.00.velc + cell_name: small + END +END +TASK PSPW v_wavefunction_initializer + + + +PSPW + #***** optimize the wavefunctions and ion positions ******** + Car-Parrinello + cell_name: small + formatted_filename: C.vpp + formatted_filename: Si.vpp + input_wavefunction_filename: sic2.00.elc + output_wavefunction_filename: sic2.01.elc + input_v_wavefunction_filename: sic2.00.velc + output_v_wavefunction_filename: sic2.01.velc + fake_mass: 500.0d0 + time_step: 5.0d0 + loop: 10 10 + scaling: 1.0d0 1.0d0 + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + xyz_filename: sic2.energy.xyz + Mulliken + omotion_filename: sic2.energy.omov + END +END +task pspw Car-Parrinello + + +geometry units au noautosym +Si 0.000000000 2.00000000 0.00000000 mass 28.0 +C 1.2400000000 0.00000000 0.00000000 +C -1.2400000000 0.00000000 0.00000000 +end + +PSPW + #***** optimize the wavefunctions and ion positions ******** + Car-Parrinello + cell_name: small + formatted_filename: C.vpp + formatted_filename: Si.vpp + input_wavefunction_filename: sic2.00.elc + output_wavefunction_filename: sic2.01.elc + input_v_wavefunction_filename: sic2.00.velc + output_v_wavefunction_filename: sic2.01.velc + fake_mass: 500.0d0 + time_step: 5.0d0 + loop: 10 10 + scaling: 1.0d0 1.0d0 + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + xyz_filename: sic2.hoover.xyz + Mulliken + Nose-Hoover: + #Nose-Hoover: 100.0 298.15 100.0 298.15 + omotion_filename: sic2.hoover.omov + END +END +task pspw Car-Parrinello + + +########################################### +######## testing constraints ############## +########################################### + +### fixed atom contraints ### +set geometry:actlist 1 3 +task pspw Car-Parrinello + +set geometry:actlist 1:3 #release fixed atom constraint + + +### shake contraints ### +set nwpw:shake_constraint "1 2 L 2.60000" +task pspw Car-Parrinello + +set nwpw:shake_constraint "1 2 L 3.00000" +task pspw Car-Parrinello + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = i-capture-the-hostname + program = /build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX/nwchem + date = Fri Dec 12 22:19:39 2025 + + compiled = Fri_Dec_12_21:40:52_2025 + source = /build/reproducible-path/nwchem-7.2.3/build-mpich + nwchem branch = 7.2.3 + nwchem revision = N/A + ga revision = N/A + use scalapack = T + input = /build/reproducible-path/nwchem-7.2.3/build-mpich/QA/tests/pspw_md/pspw_md.nw + prefix = SiC2-MD. + data base = ./SiC2-MD.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 1966079 doubles = 15.0 Mbytes + stack = 1572864 doubles = 12.0 Mbytes + global = 1572864 doubles = 12.0 Mbytes (distinct from heap & stack) + total = 5111807 doubles = 39.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + SiC2-MD + ------- + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.00000000 0.92307692 0.00000000 + 2 C 6.0000 1.24000000 -1.07692308 0.00000000 + 3 C 6.0000 -1.24000000 -1.07692308 0.00000000 + + Atomic Mass + ----------- + + Si 28.000000 + C 12.000000 + + + Effective nuclear repulsion energy (a.u.) 85.9079551361 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.24527 + 2 Stretch 1 3 1.24527 + 3 Stretch 2 3 1.31236 + 4 Bend 1 2 3 58.20109 + 5 Bend 1 3 2 58.20109 + 6 Bend 2 1 3 63.59783 + + + XYZ format geometry + ------------------- + 3 + geometry + Si 0.00000000 0.48847131 0.00000000 + C 0.65617979 -0.56988319 0.00000000 + C -0.65617979 -0.56988319 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 C | 1 Si | 2.35321 | 2.35321 + 3 C | 1 Si | 2.35321 | 2.35321 + 3 C | 2 C | 2.48000 | 2.48000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 Si | 3 C | 63.60 + 2 C | 1 Si | 3 C | 63.60 + 3 C | 1 Si | 2 C | 63.60 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + >>>> PSPW Serial Module - 1d pseudopotential solver <<<< +All electron atom solver + +Atom name: C +Zcharge : 6.000000e+00 +Amass : 1.200000e+01 +Ncore : 1 +Nvalence : 2 + : restricted calculation + +------ Solver information ------ +solver type : Pauli +hartree type : On +exchange type : Dirac + alpha : 0.666667 +correlation type : Vosko parameterization +Solver iterations: 22 + +------- Grid information ------- +Zcharge : 6.000000e+00 +amesh : 1.005000e+00 +R_max : 4.467913e+01 +Ngrid : 2785 +------------------------------------------------------------ +n l population Eigenvalue Outer Peak +1 s 2.00 -9.952135e+00 1.743589e-01 +2 s 2.00 -5.012954e-01 1.213506e+00 +2 p 2.00 -1.990710e-01 1.189537e+00 +------------------------------------------------------------ +electronic charge = -6.000000e+00 +electronic core charge = -2.000000e+00 +total atom charge = -9.388046e-13 + +Total E = -3.744197e+01 + +E_Hartree = 1.763555e+01 + = 3.527111e+01 + +E_exchange = -4.358252e+00 + = -5.811003e+00 + +E_correlation = -3.729106e-01 + = -4.187471e-01 + + +Hamann pseudopotential check + +l rcore rmatch E in E psp norm test slope test +0 0.800000 1.978409 -0.501295 -0.501295 1.000000 1.000007 +1 0.850000 2.175060 -0.199071 -0.199071 1.000000 1.000008 +2 0.850000 2.121490 -0.199071 -0.199071 1.000000 1.000000 + + +Hamann pseudopotential extra states + +l n E psp + + +PSP solver information + +Atom name: C +Zcharge : 4.000000e+00 +Nvalence : 3 + : restricted calculation + +------ Solver information ------ +solver type : Hamann +hartree type : On +exchange type : Dirac + alpha : 0.666667 +correlation type : Vosko parameterization +---------------------------------------------------------------------------- +n l population Ecut Rcut Outer Peak +1 s 2.00 -5.012954e-01 8.000000e-01 1.225672e+00 +2 p 2.00 -1.990710e-01 8.500000e-01 1.050089e+00 +3 d 0.00 -1.990710e-01 8.500000e-01 4.467913e+01 +---------------------------------------------------------------------------- +Pseudopotential ion charge = 4.000000 +Pseudopotential electronic charge= -4.000000 +Pseudopotential atom charge = -0.000000 + +Total E = -5.339938e+00 + +E_Hartree = 4.359439e+00 + = 8.718878e+00 + +E_exchange = -1.176866e+00 + = -1.569155e+00 + +E_correlation = -1.935145e-01 + = -2.214593e-01 + +Outputing pseudowavefunctions: ./C.psw.plt +Outputing pseudopotentials: ./C.psp.plt + Creating datafile for Kleinman-Bylander input: ./C.psp + + Appending pseudopotentials: s thru d + + Appending pseudowavefunctions and aewavefunctions: s thru d +Outputing all-electron wavefunctions: ./C.1s ./C.2s ./C.2p ./C.3d +Outputing atom density: ./C.dns.plt +Outputing core density: ./C.cdns.plt +Outputing core density gradient: ./C.cddns.plt +Outputing semicore density: ./C.sdns.plt +Outputing semicore density gradient: ./C.sddns.plt +Outputing all-electron potential(non-screened): ./C.pot.plt + >>> JOB COMPLETED AT Fri Dec 12 22:19:40 2025 <<< + >>>> 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 Fri Dec 12 22:19:41 2025 <<< + +== 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 Fri Dec 12 22:19:42 2025 <<< + + 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 Fri Dec 12 22:19:42 2025 <<< + + Task times cpu: 1.2s wall: 1.4s + + + 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 Fri Dec 12 22:19:43 2025 <<< + + 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 Fri Dec 12 22:19:43 2025 <<< + + 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 Fri Dec 12 22:19:45 2025 <<< + + 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 Fri Dec 12 22:19:45 2025 <<< + + Task times cpu: 2.2s wall: 2.5s + + + 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 Fri Dec 12 22:19:45 2025 <<< + + 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 Fri Dec 12 22:19:45 2025 <<< + ================ 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 Fri Dec 12 22:19:45 2025 <<< + 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 Fri Dec 12 22:19:48 2025 <<< + + + + ============= 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 ** + ** ** + ** Fri Dec 12 22:19 ** + ** ** + ************************************************************* + + +== 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 Fri Dec 12 22:20:40 2025 <<< + 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 Fri Dec 12 22:20:43 2025 <<< + + + 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 : 0.24145717400006106 + main loop : 2.7944636959998661 + epilogue : 0.10208511900009398 + total : 3.1380059890000211 + cputime/step: 2.7944636959998662E-002 + + + +Time spent doing total step percent + total time : 0.313856E+01 0.313856E-01 100.0 % + i/o time : 0.232665E-01 0.232665E-03 0.7 % + FFTs : 0.157174E+00 0.157174E-02 5.0 % + dot products : 0.227534E+00 0.227534E-02 7.2 % + geodesic : 0.106930E-01 0.106930E-03 0.3 % + ffm_dgemm : 0.856199E-01 0.856199E-03 2.7 % + fmf_dgemm : 0.202316E-01 0.202316E-03 0.6 % + mmm_dgemm : 0.795747E-03 0.795747E-05 0.0 % + m_diagonalize : 0.534604E-03 0.534604E-05 0.0 % + exchange correlation : 0.393247E+00 0.393247E-02 12.5 % + local pseudopotentials : 0.465546E-01 0.465546E-03 1.5 % + non-local pseudopotentials : 0.763669E+00 0.763669E-02 24.3 % + hartree potentials : 0.298644E-02 0.298644E-04 0.1 % + ion-ion interaction : 0.545900E-01 0.545900E-03 1.7 % + structure factors : 0.241334E+00 0.241334E-02 7.7 % + phase factors : 0.355909E-03 0.355909E-05 0.0 % + masking and packing : 0.883840E-01 0.883840E-03 2.8 % + queue fft : 0.809279E+00 0.809279E-02 25.8 % + queue fft (serial) : 0.594361E+00 0.594361E-02 18.9 % + queue fft (message passing): 0.201366E+00 0.201366E-02 6.4 % + non-local psp FFM : 0.143005E+00 0.143005E-02 4.6 % + non-local psp FMF : 0.677415E-01 0.677415E-03 2.2 % + non-local psp FFM A : 0.358587E-01 0.358587E-03 1.1 % + non-local psp FFM B : 0.921636E-01 0.921636E-03 2.9 % + >>> JOB COMPLETED AT Fri Dec 12 22:20:43 2025 <<< + + Task times cpu: 3.1s wall: 3.1s + + + 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 Fri Dec 12 22:20:43 2025 <<< + ================ 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 Fri Dec 12 22:20:43 2025 <<< + 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 Fri Dec 12 22:20:46 2025 <<< + + + 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 : 0.24433871899987025 + main loop : 2.8490778020000107 + epilogue : 0.12003954300007535 + total : 3.2134560639999563 + cputime/step: 2.8490778020000107E-002 + + + +Time spent doing total step percent + total time : 0.321415E+01 0.321415E-01 100.0 % + i/o time : 0.219250E-01 0.219250E-03 0.7 % + FFTs : 0.159734E+00 0.159734E-02 5.0 % + dot products : 0.230051E+00 0.230051E-02 7.2 % + geodesic : 0.105057E-01 0.105057E-03 0.3 % + ffm_dgemm : 0.867796E-01 0.867796E-03 2.7 % + fmf_dgemm : 0.207815E-01 0.207815E-03 0.6 % + mmm_dgemm : 0.773387E-03 0.773387E-05 0.0 % + m_diagonalize : 0.526929E-03 0.526929E-05 0.0 % + exchange correlation : 0.397608E+00 0.397608E-02 12.4 % + local pseudopotentials : 0.483103E-01 0.483103E-03 1.5 % + non-local pseudopotentials : 0.780859E+00 0.780859E-02 24.3 % + hartree potentials : 0.311837E-02 0.311837E-04 0.1 % + ion-ion interaction : 0.559217E-01 0.559217E-03 1.7 % + structure factors : 0.241817E+00 0.241817E-02 7.5 % + phase factors : 0.373184E-03 0.373184E-05 0.0 % + masking and packing : 0.886346E-01 0.886346E-03 2.8 % + queue fft : 0.829557E+00 0.829557E-02 25.8 % + queue fft (serial) : 0.609356E+00 0.609356E-02 19.0 % + queue fft (message passing): 0.206570E+00 0.206570E-02 6.4 % + non-local psp FFM : 0.147245E+00 0.147245E-02 4.6 % + non-local psp FMF : 0.688845E-01 0.688845E-03 2.1 % + non-local psp FFM A : 0.389325E-01 0.389325E-03 1.2 % + non-local psp FFM B : 0.928720E-01 0.928720E-03 2.9 % + >>> JOB COMPLETED AT Fri Dec 12 22:20:46 2025 <<< + + Task times cpu: 3.2s wall: 3.2s + + + 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 Fri Dec 12 22:20:46 2025 <<< + ================ 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 Fri Dec 12 22:20:47 2025 <<< + 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 Fri Dec 12 22:20:50 2025 <<< + + + 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 : 0.26001030699990224 + main loop : 3.1496695069999987 + epilogue : 0.43233922900003563 + total : 3.8420190429999366 + cputime/step: 3.1496695069999990E-002 + + + +Time spent doing total step percent + total time : 0.384287E+01 0.384287E-01 100.0 % + i/o time : 0.309112E-01 0.309112E-03 0.8 % + FFTs : 0.173884E+00 0.173884E-02 4.5 % + dot products : 0.236206E+00 0.236206E-02 6.1 % + geodesic : 0.119769E-01 0.119769E-03 0.3 % + ffm_dgemm : 0.880813E-01 0.880813E-03 2.3 % + fmf_dgemm : 0.229062E-01 0.229062E-03 0.6 % + mmm_dgemm : 0.861715E-03 0.861715E-05 0.0 % + m_diagonalize : 0.245844E-02 0.245844E-04 0.1 % + exchange correlation : 0.406545E+00 0.406545E-02 10.6 % + local pseudopotentials : 0.514792E-01 0.514792E-03 1.3 % + non-local pseudopotentials : 0.853407E+00 0.853407E-02 22.2 % + hartree potentials : 0.378077E-02 0.378077E-04 0.1 % + ion-ion interaction : 0.606253E-01 0.606253E-03 1.6 % + structure factors : 0.283420E+00 0.283420E-02 7.4 % + phase factors : 0.436072E-03 0.436072E-05 0.0 % + masking and packing : 0.985340E-01 0.985340E-03 2.6 % + queue fft : 0.900012E+00 0.900012E-02 23.4 % + queue fft (serial) : 0.656429E+00 0.656429E-02 17.1 % + queue fft (message passing): 0.228241E+00 0.228241E-02 5.9 % + non-local psp FFM : 0.157449E+00 0.157449E-02 4.1 % + non-local psp FMF : 0.764263E-01 0.764263E-03 2.0 % + non-local psp FFM A : 0.453046E-01 0.453046E-03 1.2 % + non-local psp FFM B : 0.943954E-01 0.943954E-03 2.5 % + >>> JOB COMPLETED AT Fri Dec 12 22:20:50 2025 <<< + + Task times cpu: 3.5s wall: 3.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 297 19 + current total bytes 0 0 + maximum total bytes 10909140 1852292 + maximum total K-bytes 10910 1853 + maximum total M-bytes 11 2 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 59.8s wall: 71.8s Running tests/cosmo_h3co/cosmo_h3co @@ -39434,9 +41353,9 @@ dh_md5sums dh_builddeb dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-6_i386.deb'. -dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-6_i386.deb'. -dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-6_all.deb'. dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-6_all.deb'. +dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-6_all.deb'. +dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-6_i386.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-6_i386.buildinfo dpkg-genchanges --build=binary -O../nwchem_7.2.3-6_i386.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -39444,12 +41363,14 @@ 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/2988/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2988/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/31401 and its subdirectories -I: Current time: Fri Nov 8 16:42:12 -12 2024 -I: pbuilder-time-stamp: 1731127332 +I: removing directory /srv/workspace/pbuilder/2988 and its subdirectories +I: Current time: Fri Dec 12 22:25:37 +14 2025 +I: pbuilder-time-stamp: 1765527937