mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 22:25:48 -04:00
NWChem: Open Source High-Performance Computational Chemistry
GitHub
commit
18d178cfa0
6 changed files with 731 additions and 38 deletions
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@ -591,6 +591,10 @@ let "myexit+=$?"
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let "myexit+=$?"
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./runtests.mpi.unix procs $np bare_ecps
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let "myexit+=$?"
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if [[ ! -z "${BUILD_ELPA}" ]]; then
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./runtests.mpi.unix procs $np siosi3_elpa
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let "myexit+=$?"
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fi
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#--- if we only want quick tests get out now!
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if [[ "$what" == "fast" ]]; then
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echo
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@ -621,6 +625,15 @@ let "myexit+=$?"
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let "myexit+=$?"
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./runtests.mpi.unix procs $np back_to_atguess
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let "myexit+=$?"
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# superheavy elements check
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source ./qa_funcs.sh
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strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null
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exit_code=$?
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if [[ $exit_code == 0 ]]; then
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echo NWChem code ready for superheavy elements
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./runtests.mpi.unix procs $np dft_tennessine
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let "myexit+=$?"
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fi
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#
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./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz
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let "myexit+=$?"
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41
QA/qa_funcs.sh
Normal file
41
QA/qa_funcs.sh
Normal file
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@ -0,0 +1,41 @@
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#!/usr/bin/env bash
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get_nwchem_top(){
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if [[ -z "${NWCHEM_TOP}" ]]; then
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DIRQA=`dirname "$0"`
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MYPWD=`pwd`
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NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' `
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fi
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echo $NWCHEM_TOP
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}
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get_nwchem_target(){
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if [[ -z "${NWCHEM_TARGET}" ]]; then
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UNAME_S=$(uname -s)
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if [[ ${UNAME_S} == Linux ]]; then
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NWCHEM_TARGET=LINUX64
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elif [[ ${UNAME_S} == Darwin ]]; then
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NWCHEM_TARGET=MACX64
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else
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echo
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echo You must define NWCHEM_TARGET in your environment to be the name
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echo of the machine you wish to build for ... for example
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echo export NWCHEM_TARGET=SOLARIS
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echo Known targets are SOLARIS, ...
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echo See the INSTALL instructions for a complete list
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echo ${UNAME_S}
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exit 1
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fi
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fi
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echo $NWCHEM_TARGET
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}
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get_nwchem_executable(){
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NWCHEM_TOP=$(get_nwchem_top)
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NWCHEM_TARGET=$(get_nwchem_target)
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if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then
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NWCHEM=$NWCHEM_EXECUTABLE
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else
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NWCHEM=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}/nwchem
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fi
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echo $NWCHEM
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}
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@ -35,29 +35,11 @@ export HYDRA_DEBUG=0
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if [[ -z "${USE_ASAN}" ]]; then
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export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
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fi
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source ./qa_funcs.sh
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NWCHEM=$(get_nwchem_executable)
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NWCHEM_TOP=$(get_nwchem_top)
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NWCHEM_TARGET=$(get_nwchem_target)
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if [[ -z "${NWCHEM_TARGET}" ]]; then
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UNAME_S=$(uname -s)
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if [[ ${UNAME_S} == Linux ]]; then
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NWCHEM_TARGET=LINUX64
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elif [[ ${UNAME_S} == Darwin ]]; then
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NWCHEM_TARGET=MACX64
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else
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echo
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echo You must define NWCHEM_TARGET in your environment to be the name
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echo of the machine you wish to build for ... for example
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echo export NWCHEM_TARGET=SOLARIS
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echo Known targets are SOLARIS, ...
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echo See the INSTALL instructions for a complete list
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echo ${UNAME_S}
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exit 1
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fi
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fi
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if [[ -z "${NWCHEM_TOP}" ]]; then
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DIRQA=`dirname "$0"`
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MYPWD=`pwd`
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NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' `
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fi
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if [[ ! -z "${BUILD_MPICH}" ]]; then
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export MPIRUN_PATH=$NWCHEM_TOP/src/libext/bin/mpiexec
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export LD_LIBRARY_PATH=$NWCHEM_TOP/src/libext/lib:$LD_LIBRARY_PATH
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@ -74,8 +56,6 @@ else
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NONSTD_MPI=0
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fi
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NWCHEM_PROJ_PATH=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}
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if [[ $# -eq 0 ]] ; then
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goto USAGE
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fi
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@ -102,12 +82,6 @@ done
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CURDIR=$(pwd)
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# Figure out where the executable is.
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if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then
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NWCHEM=$NWCHEM_EXECUTABLE
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else
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NWCHEM=${NWCHEM_PROJ_PATH}/nwchem
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fi
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if [[ -x $"NWCHEM" ]]; then
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echo failed: cannot execute \"$NWCHEM\"
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@ -225,6 +199,7 @@ do
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echo " copying input and verified output files"
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OUTPUTFILE=${STUB}.out
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ERRORFILE=${STUB}.err
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INPUTFILE=${STUB}.nw
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#
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@ -354,17 +329,17 @@ sync
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if [ $NPROC -gt 0 ]; then
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if [ $NONSTD_MPI -ne 0 ]; then
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if [ -z $USE_SLEEPLOOP ]; then
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${MPIRUN} ${NWCHEM} ${INPUTFILE} >& ${OUTPUTFILE}
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${MPIRUN} ${NWCHEM} ${INPUTFILE} 2> ${ERRORFILE} 1> ${OUTPUTFILE}
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else
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${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE $OUTPUTFILE
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${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
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fi
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runstatus=$?
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else
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$MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& $OUTPUTFILE
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$MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
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runstatus=$?
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fi
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else
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$NWCHEM $INPUTFILE >& $OUTPUTFILE
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$NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
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runstatus=$?
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fi
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[ -f $OUTPUTFILE ] && cp $OUTPUTFILE $TESTOUTPUTS/$OUTPUTFILE
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@ -393,19 +368,19 @@ sync
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# know what we are doing (i.e. above this script) and simply use that
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# verbatim. Set MPIRUN_PATH for this purpose, its value is transfered
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# to MPIRUN at some point in this script.
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$MPIRUN $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
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$MPIRUN $NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE
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runstatus=$?
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else
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# In the case of standard MPI we construct the appropriate command here.
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if [ -z $USE_SLEEPLOOP ]; then
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$MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& ${TESTOUTPUTS}/${OUTPUTFILE}
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$MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> ${TESTOUTPUTS}/${ERRORFILE} 1> ${TESTOUTPUTS}/${OUTPUTFILE}
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else
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${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE $OUTPUTFILE
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${NWCHEM_TOP}/QA/sleep_loopqa.sh $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
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fi
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runstatus=$?
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fi
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else
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$NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
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$NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE
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runstatus=$?
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fi
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#
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@ -415,6 +390,7 @@ sync
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echo " NWChem execution failed"
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let "overall_status+=1"
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tail -50 $TESTOUTPUTS/$OUTPUTFILE
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cat $TESTOUTPUTS/$ERRORFILE
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continue
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fi
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time=(60 "$x")
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61
QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw
Normal file
61
QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw
Normal file
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@ -0,0 +1,61 @@
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echo
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start
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geometry units au noautoz noautosym noprint
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O 0.000000 0.000000 0.000000
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Si 3.014576 0.000000 0.000000
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Si -2.508676 -1.669137 0.090355
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O 3.981166 -1.323122 -2.508935
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O 3.870273 2.910825 0.000000
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O 4.041116 -1.465033 2.376888
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O -2.655663 -3.328781 -2.400368
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O -2.480544 -3.435889 2.483573
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O -4.832471 0.280842 0.142363
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Si 5.637169 -3.319181 -4.029830
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Si 5.930953 4.953101 0.791790
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Si 5.468246 -2.250324 4.885188
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Si -7.654391 0.847590 1.014023
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Si -3.158194 -4.857247 5.026302
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Si -2.974151 -5.921535 -3.888964
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H 5.270061 -6.079998 -2.949279
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H 8.494671 -2.562004 -3.822741
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H 4.688562 -3.250915 -6.887353
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H 4.114112 -1.013523 7.254688
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H 5.390639 -5.229699 5.239395
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H 8.311107 -1.375146 4.719652
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H 5.236878 7.507709 -0.616368
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H 5.938739 5.355645 3.732678
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H 8.621652 4.058320 -0.087848
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H -1.107625 -8.007345 -2.844945
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H -5.765149 -6.871347 -3.589463
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H -2.308182 -5.365343 -6.772894
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H -2.645080 -3.056162 7.365261
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H -1.433339 -7.291917 5.351028
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H -6.013502 -5.704069 4.953988
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H -8.533456 3.346292 -0.391100
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H -7.795607 1.205101 3.957357
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H -9.424475 -1.395251 0.207369
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end
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basis "ao basis" spherical
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* library "DZVP2 (DFT Orbital)"
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end
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basis "cd basis" spherical
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* library "DGauss A2 DFT Coulomb Fitting"
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end
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dft
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noio
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noprint "final vectors analysis" multipole
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tolerances acccoul 10
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convergence damp 70 ncydp 2
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end
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set tolguess 1d-5
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set dft:scaladiag e
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task dft
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599
QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out
Normal file
599
QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out
Normal file
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@ -0,0 +1,599 @@
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argument 1 = /Users/edo/nwchem/nwchem-june21/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw
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============================== echo of input deck ==============================
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echo
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||||
start
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geometry units au noautoz noautosym noprint
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O 0.000000 0.000000 0.000000
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||||
Si 3.014576 0.000000 0.000000
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||||
Si -2.508676 -1.669137 0.090355
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||||
O 3.981166 -1.323122 -2.508935
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||||
O 3.870273 2.910825 0.000000
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||||
O 4.041116 -1.465033 2.376888
|
||||
O -2.655663 -3.328781 -2.400368
|
||||
O -2.480544 -3.435889 2.483573
|
||||
O -4.832471 0.280842 0.142363
|
||||
Si 5.637169 -3.319181 -4.029830
|
||||
Si 5.930953 4.953101 0.791790
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||||
Si 5.468246 -2.250324 4.885188
|
||||
Si -7.654391 0.847590 1.014023
|
||||
Si -3.158194 -4.857247 5.026302
|
||||
Si -2.974151 -5.921535 -3.888964
|
||||
H 5.270061 -6.079998 -2.949279
|
||||
H 8.494671 -2.562004 -3.822741
|
||||
H 4.688562 -3.250915 -6.887353
|
||||
H 4.114112 -1.013523 7.254688
|
||||
H 5.390639 -5.229699 5.239395
|
||||
H 8.311107 -1.375146 4.719652
|
||||
H 5.236878 7.507709 -0.616368
|
||||
H 5.938739 5.355645 3.732678
|
||||
H 8.621652 4.058320 -0.087848
|
||||
H -1.107625 -8.007345 -2.844945
|
||||
H -5.765149 -6.871347 -3.589463
|
||||
H -2.308182 -5.365343 -6.772894
|
||||
H -2.645080 -3.056162 7.365261
|
||||
H -1.433339 -7.291917 5.351028
|
||||
H -6.013502 -5.704069 4.953988
|
||||
H -8.533456 3.346292 -0.391100
|
||||
H -7.795607 1.205101 3.957357
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||||
H -9.424475 -1.395251 0.207369
|
||||
end
|
||||
|
||||
basis "ao basis" spherical
|
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* library "DZVP2 (DFT Orbital)"
|
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end
|
||||
|
||||
basis "cd basis" spherical
|
||||
* library "DGauss A2 DFT Coulomb Fitting"
|
||||
end
|
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|
||||
dft
|
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noio
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noprint "final vectors analysis" multipole
|
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tolerances acccoul 10
|
||||
convergence damp 70 ncydp 2
|
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end
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set tolguess 1d-5
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||||
set dft:scaladiag e
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task dft
|
||||
|
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================================================================================
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|
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||||
|
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Northwest Computational Chemistry Package (NWChem) 7.2.0
|
||||
--------------------------------------------------------
|
||||
|
||||
|
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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 = WD86392
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program = /Users/edo/nwchem/nwchem-june21/bin/MACX64/nwchem
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||||
date = Wed Jun 28 17:21:56 2023
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|
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compiled = Wed_Jun_28_16:58:59_2023
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source = /Users/edo/nwchem/nwchem-june21
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nwchem branch = 7.2.0
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nwchem revision = v7.2.0-beta1-523-g5d0ab8d56c
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ga revision = 5.8.0
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use scalapack = T
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input = /Users/edo/nwchem/nwchem-june21/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw
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||||
prefix = dft_siosi3_elpa.
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||||
data base = ./dft_siosi3_elpa.db
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||||
status = startup
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||||
nproc = 3
|
||||
time left = -1s
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||||
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||||
|
||||
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||||
Memory information
|
||||
------------------
|
||||
|
||||
heap = 26214396 doubles = 200.0 Mbytes
|
||||
stack = 26214401 doubles = 200.0 Mbytes
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||||
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
|
||||
total = 104857597 doubles = 800.0 Mbytes
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||||
verify = yes
|
||||
hardfail = no
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||||
|
||||
|
||||
Directory information
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||||
---------------------
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||||
|
||||
0 permanent = .
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||||
0 scratch = .
|
||||
|
||||
|
||||
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||||
|
||||
NWChem Input Module
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||||
-------------------
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||||
|
||||
|
||||
|
||||
|
||||
Summary of "ao basis" -> "" (spherical)
|
||||
------------------------------------------------------------------------------
|
||||
Tag Description Shells Functions and Types
|
||||
---------------- ------------------------------ ------ ---------------------
|
||||
* DZVP2 (DFT Orbital) on all atoms
|
||||
|
||||
|
||||
|
||||
|
||||
Summary of "cd basis" -> "" (spherical)
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||||
------------------------------------------------------------------------------
|
||||
Tag Description Shells Functions and Types
|
||||
---------------- ------------------------------ ------ ---------------------
|
||||
* DGauss A2 DFT Coulomb Fitting on all atoms
|
||||
|
||||
|
||||
|
||||
NWChem DFT Module
|
||||
-----------------
|
||||
|
||||
|
||||
Basis "ao basis" -> "ao basis" (spherical)
|
||||
-----
|
||||
O (Oxygen)
|
||||
----------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 1.08144020E+04 0.000781
|
||||
1 S 1.62375320E+03 0.006010
|
||||
1 S 3.70182740E+02 0.030522
|
||||
1 S 1.04974750E+02 0.114009
|
||||
1 S 3.39844220E+01 0.301957
|
||||
1 S 1.19843120E+01 0.457111
|
||||
1 S 4.38597040E+00 0.243248
|
||||
|
||||
2 S 1.06300340E+01 -0.078765
|
||||
2 S 9.39852600E-01 0.570630
|
||||
|
||||
3 S 2.76621300E-01 1.000000
|
||||
|
||||
4 P 6.15442180E+01 0.006624
|
||||
4 P 1.42761940E+01 0.046464
|
||||
4 P 4.33176790E+00 0.174423
|
||||
4 P 1.47660430E+00 0.366612
|
||||
4 P 4.95985700E-01 0.436936
|
||||
|
||||
5 P 1.54483600E-01 1.000000
|
||||
|
||||
6 D 8.00000000E-01 1.000000
|
||||
|
||||
Si (Silicon)
|
||||
------------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 4.23939270E+04 -0.000590
|
||||
1 S 6.26411290E+03 -0.004648
|
||||
1 S 1.40785520E+03 -0.024247
|
||||
1 S 3.92203960E+02 -0.095679
|
||||
1 S 1.24626880E+02 -0.274817
|
||||
1 S 4.33672480E+01 -0.464024
|
||||
1 S 1.57102370E+01 -0.284712
|
||||
|
||||
2 S 3.52235690E+01 0.090085
|
||||
2 S 3.55172360E+00 -0.576453
|
||||
2 S 1.25288180E+00 -0.500297
|
||||
|
||||
3 S 1.94520470E+00 -0.150764
|
||||
3 S 2.36854700E-01 0.674633
|
||||
|
||||
4 S 8.59243000E-02 1.000000
|
||||
|
||||
5 P 3.68521470E+02 0.003145
|
||||
5 P 8.36558130E+01 0.026245
|
||||
5 P 2.56576850E+01 0.119628
|
||||
5 P 8.99255640E+00 0.320971
|
||||
5 P 3.24806860E+00 0.475024
|
||||
5 P 1.13807290E+00 0.277407
|
||||
|
||||
6 P 5.28409400E-01 0.229109
|
||||
6 P 1.83133700E-01 0.548326
|
||||
|
||||
7 P 6.25550000E-02 1.000000
|
||||
|
||||
8 D 4.50000000E-01 1.000000
|
||||
|
||||
H (Hydrogen)
|
||||
------------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 5.09991780E+01 0.009661
|
||||
1 S 7.48321810E+00 0.073729
|
||||
1 S 1.77746760E+00 0.295858
|
||||
1 S 5.19329500E-01 0.715905
|
||||
|
||||
2 S 1.54110000E-01 1.000000
|
||||
|
||||
3 P 7.50000000E-01 1.000000
|
||||
|
||||
|
||||
|
||||
Summary of "ao basis" -> "ao basis" (spherical)
|
||||
------------------------------------------------------------------------------
|
||||
Tag Description Shells Functions and Types
|
||||
---------------- ------------------------------ ------ ---------------------
|
||||
O DZVP2 (DFT Orbital) 6 14 3s2p1d
|
||||
Si DZVP2 (DFT Orbital) 8 18 4s3p1d
|
||||
H DZVP2 (DFT Orbital) 3 5 2s1p
|
||||
|
||||
|
||||
Basis "cd basis" -> "cd basis" (spherical)
|
||||
-----
|
||||
O (Oxygen)
|
||||
----------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 2.56600000E+03 1.000000
|
||||
|
||||
2 S 5.70000000E+02 1.000000
|
||||
|
||||
3 S 1.63000000E+02 1.000000
|
||||
|
||||
4 S 4.65000000E+01 1.000000
|
||||
|
||||
5 S 1.70000000E+01 1.000000
|
||||
|
||||
6 P 1.70000000E+01 1.000000
|
||||
|
||||
7 S 3.80000000E+00 1.000000
|
||||
|
||||
8 P 3.80000000E+00 1.000000
|
||||
|
||||
9 S 1.08000000E+00 1.000000
|
||||
|
||||
10 P 1.08000000E+00 1.000000
|
||||
|
||||
11 S 3.10000000E-01 1.000000
|
||||
|
||||
12 P 3.10000000E-01 1.000000
|
||||
|
||||
13 D 1.70000000E+01 1.000000
|
||||
|
||||
14 D 3.80000000E+00 1.000000
|
||||
|
||||
15 D 1.08000000E+00 1.000000
|
||||
|
||||
16 D 3.10000000E-01 1.000000
|
||||
|
||||
Si (Silicon)
|
||||
------------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 9.83000000E+03 1.000000
|
||||
|
||||
2 S 1.96600000E+03 1.000000
|
||||
|
||||
3 S 4.92000000E+02 1.000000
|
||||
|
||||
4 S 1.23000000E+02 1.000000
|
||||
|
||||
5 S 3.07200000E+01 1.000000
|
||||
|
||||
6 S 9.60000000E+00 1.000000
|
||||
|
||||
7 P 9.60000000E+00 1.000000
|
||||
|
||||
8 S 1.92000000E+00 1.000000
|
||||
|
||||
9 P 1.92000000E+00 1.000000
|
||||
|
||||
10 S 4.80000000E-01 1.000000
|
||||
|
||||
11 P 4.80000000E-01 1.000000
|
||||
|
||||
12 S 1.20000000E-01 1.000000
|
||||
|
||||
13 P 1.20000000E-01 1.000000
|
||||
|
||||
14 D 9.60000000E+00 1.000000
|
||||
|
||||
15 D 1.92000000E+00 1.000000
|
||||
|
||||
16 D 4.80000000E-01 1.000000
|
||||
|
||||
17 D 1.20000000E-01 1.000000
|
||||
|
||||
H (Hydrogen)
|
||||
------------
|
||||
Exponent Coefficients
|
||||
-------------- ---------------------------------------------------------
|
||||
1 S 4.50000000E+01 1.000000
|
||||
|
||||
2 S 7.50000000E+00 1.000000
|
||||
|
||||
3 S 3.00000000E-01 1.000000
|
||||
|
||||
4 S 1.50000000E+00 1.000000
|
||||
|
||||
5 P 1.50000000E+00 1.000000
|
||||
|
||||
6 D 1.50000000E+00 1.000000
|
||||
|
||||
|
||||
|
||||
Summary of "cd basis" -> "cd basis" (spherical)
|
||||
------------------------------------------------------------------------------
|
||||
Tag Description Shells Functions and Types
|
||||
---------------- ------------------------------ ------ ---------------------
|
||||
O DGauss A2 DFT Coulomb Fitting 16 40 8s4p4d
|
||||
Si DGauss A2 DFT Coulomb Fitting 17 41 9s4p4d
|
||||
H DGauss A2 DFT Coulomb Fitting 6 12 4s1p1d
|
||||
|
||||
|
||||
|
||||
|
||||
Summary of "ao basis" -> "ao basis" (spherical)
|
||||
------------------------------------------------------------------------------
|
||||
Tag Description Shells Functions and Types
|
||||
---------------- ------------------------------ ------ ---------------------
|
||||
O DZVP2 (DFT Orbital) 6 14 3s2p1d
|
||||
Si DZVP2 (DFT Orbital) 8 18 4s3p1d
|
||||
H DZVP2 (DFT Orbital) 3 5 2s1p
|
||||
|
||||
|
||||
Caching 1-el integrals
|
||||
|
||||
General Information
|
||||
-------------------
|
||||
SCF calculation type: DFT
|
||||
Wavefunction type: closed shell.
|
||||
No. of atoms : 33
|
||||
No. of electrons : 186
|
||||
Alpha electrons : 93
|
||||
Beta electrons : 93
|
||||
Charge : 0
|
||||
Spin multiplicity: 1
|
||||
Use of symmetry is: off; symmetry adaption is: off
|
||||
Maximum number of iterations: 50
|
||||
AO basis - number of functions: 332
|
||||
number of shells: 160
|
||||
A Charge density fitting basis will be used.
|
||||
CD basis - number of functions: 824
|
||||
number of shells: 356
|
||||
Convergence on energy requested: 1.00D-06
|
||||
Convergence on density requested: 1.00D-05
|
||||
Convergence on gradient requested: 5.00D-04
|
||||
|
||||
XC Information
|
||||
--------------
|
||||
Slater Exchange Functional 1.000 local
|
||||
VWN V Correlation Functional 1.000 local
|
||||
|
||||
Grid Information
|
||||
----------------
|
||||
Grid used for XC integration: medium
|
||||
Radial quadrature: Mura-Knowles
|
||||
Angular quadrature: Lebedev.
|
||||
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
|
||||
--- ---------- --------- --------- ---------
|
||||
O 0.60 49 16.0 434
|
||||
Si 1.10 88 19.0 590
|
||||
H 0.35 45 20.0 434
|
||||
Grid pruning is: on
|
||||
Number of quadrature shells: 1857
|
||||
Spatial weights used: Erf1
|
||||
|
||||
Convergence Information
|
||||
-----------------------
|
||||
Convergence aids based upon iterative change in
|
||||
total energy or number of iterations.
|
||||
Levelshifting, if invoked, occurs when the
|
||||
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
|
||||
DIIS, if invoked, will attempt to extrapolate
|
||||
using up to (NFOCK): 10 stored Fock matrices.
|
||||
|
||||
Damping(70%) Levelshifting(0.5) DIIS
|
||||
--------------- ------------------- ---------------
|
||||
dE on: start ASAP start
|
||||
dE off: 2 iters 50 iters 50 iters
|
||||
|
||||
|
||||
Screening Tolerance Information
|
||||
-------------------------------
|
||||
Density screening/tol_rho: 1.00D-10
|
||||
AO Gaussian exp screening on grid/accAOfunc: 14
|
||||
CD Gaussian exp screening on grid/accCDfunc: 20
|
||||
XC Gaussian exp screening on grid/accXCfunc: 20
|
||||
Schwarz screening/accCoul: 1.00D-10
|
||||
|
||||
|
||||
Superposition of Atomic Density Guess
|
||||
-------------------------------------
|
||||
|
||||
Sum of atomic energies: -2842.83756834
|
||||
|
||||
Non-variational initial energy
|
||||
------------------------------
|
||||
|
||||
Total energy = -2848.848664
|
||||
1-e energy = -8549.719214
|
||||
2-e energy = 3387.628173
|
||||
HOMO = -0.372773
|
||||
LUMO = -0.025221
|
||||
|
||||
WARNING: movecs_in_org=atomic not equal to movecs_in=./dft_siosi3_elpa.movecs
|
||||
Time after variat. SCF: 2.4
|
||||
|
||||
3 Center 2 Electron Integral Information
|
||||
----------------------------------------
|
||||
Maximum number of 3-center 2e- integrals is: 90824576.
|
||||
This is reduced with Schwarz screening to: 36754520.
|
||||
Incore requires a per proc buffer size of: 11179209.
|
||||
Minimum dble words available (all nodes) is: 52399532
|
||||
This is reduced (for later use) to: 51586115
|
||||
proc 0 Suggested buffer size is: 11179209
|
||||
Max Suggested buffer size is: 11453601
|
||||
no. integral batches is: 1000
|
||||
|
||||
11.179 MW buffer allocated for incore 3-center
|
||||
2e- integral storage on stack.
|
||||
Time prior to 1st pass: 3.7
|
||||
|
||||
Grid_pts file = ./dft_siosi3_elpa.gridpts.0
|
||||
Record size in doubles = 12289 No. of grid_pts per rec = 3070
|
||||
Max. records in memory = 132 Max. recs in file = 499411
|
||||
|
||||
|
||||
Memory utilization after 1st SCF pass:
|
||||
Heap Space remaining (MW): 24.56 24564924
|
||||
Stack Space remaining (MW): 15.03 15031036
|
||||
|
||||
convergence iter energy DeltaE RMS-Dens Diis-err time
|
||||
---------------- ----- ----------------- --------- --------- --------- ------
|
||||
d=70,ls=0.0,diis 1 -2840.8642424415 -5.15D+03 1.06D-02 4.45D+00 6.6
|
||||
d=70,ls=0.0,diis 2 -2840.9887143952 -1.24D-01 3.93D-03 9.11D-01 8.3
|
||||
d= 0,ls=0.0,diis 3 -2841.0614615666 -7.27D-02 2.20D-03 4.96D-01 10.1
|
||||
d= 0,ls=0.0,diis 4 -2841.2430102483 -1.82D-01 6.57D-04 6.13D-02 11.7
|
||||
d= 0,ls=0.0,diis 5 -2841.2505136462 -7.50D-03 1.89D-04 9.04D-03 13.3
|
||||
Resetting Diis
|
||||
d= 0,ls=0.0,diis 6 -2841.2514250162 -9.11D-04 3.93D-05 3.23D-04 15.5
|
||||
d= 0,ls=0.0,diis 7 -2841.2514618562 -3.68D-05 2.47D-05 1.62D-05 17.7
|
||||
d= 0,ls=0.0,diis 8 -2841.2514562228 5.63D-06 1.54D-05 7.18D-05 19.9
|
||||
d= 0,ls=0.0,diis 9 -2841.2514637298 -7.51D-06 2.34D-06 6.55D-07 22.2
|
||||
d= 0,ls=0.0,diis 10 -2841.2514638222 -9.24D-08 4.30D-07 3.59D-08 24.4
|
||||
|
||||
|
||||
Total DFT energy = -2841.251463822197
|
||||
One electron energy = -8562.133233988061
|
||||
Coulomb energy = 3628.682421939473
|
||||
Exchange-Corr. energy = -221.043028547007
|
||||
Nuclear repulsion energy = 2313.242376773399
|
||||
|
||||
Numeric. integr. density = 186.000135796820
|
||||
|
||||
Total iterative time = 20.8s
|
||||
|
||||
|
||||
|
||||
center of mass
|
||||
--------------
|
||||
x = -0.00952295 y = 0.03028985 z = -0.02257135
|
||||
|
||||
moments of inertia (a.u.)
|
||||
------------------
|
||||
6246.693956998223 -1350.867456527316 178.358701865298
|
||||
-1350.867456527316 10287.349148271958 -337.687957306077
|
||||
178.358701865298 -337.687957306077 10500.339172729240
|
||||
|
||||
Task times cpu: 24.5s wall: 24.5s
|
||||
|
||||
|
||||
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 26 55
|
||||
current total bytes 0 0
|
||||
maximum total bytes 13195640 109490280
|
||||
maximum total K-bytes 13196 109491
|
||||
maximum total M-bytes 14 110
|
||||
|
||||
|
||||
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: 24.5s wall: 24.5s
|
||||
|
|
@ -167,6 +167,9 @@ fi
|
|||
if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then
|
||||
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+
|
||||
fi
|
||||
if [[ ! -z "$BUILD_ELPA" ]]; then
|
||||
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_siosi3_elpa
|
||||
fi
|
||||
fi
|
||||
if [[ ! $(grep -i mp2_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/mp2_input/') ]]; then
|
||||
if [[ ! $(grep -i ccsd_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/ccsd_input/') ]]; then
|
||||
|
|
|
|||
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Add table
Add a link
Reference in a new issue