export g16root="/opt/shared/gaussian/avx2"
или
export g16root="/opt/shared/gaussian/sse4_2"
export GAUSS_SCRDIR=$(ws_allocate $(echo $PBS_JOBID|awk -F\. '{print $1}') 30)
. $g16root/g16/bsd/g16.profile
%nprocshared=4 %mem=256mb # b3lyp/TZVP Opt Freq Triplet Dioxygen geometry optimization 0 3 O O 1 R R 1.220
#!/bin/bash #PBS -l walltime=0:1:0 #PBS -l select=1:ncpus=4:mem=320M #PBS -j oe cd $PBS_O_WORKDIR uname -n if [ "$(cat /proc/cpuinfo|grep -c avx2)" != 0 ] ; then export g16root="/opt/shared/gaussian/avx2" elif [ "$(cat /proc/cpuinfo|grep -c sse4_2)" != 0 ] ; then export g16root="/opt/shared/gaussian/sse4_2" else echo 'ERROR: unsupported CPU' exit 100 fi echo "g16root = $g16root" . $g16root/g16/bsd/g16.profile JOB=$(echo $PBS_JOBID|awk -F\. '{print $1}') echo "JOB = $JOB" export GAUSS_SCRDIR=$(ws_allocate $JOB 30) if [ "x$GAUSS_SCRDIR" == "x" ] || [ ! -d $GAUSS_SCRDIR ] ; then echo "ERROR: no workspace $GAUSS_SCRDIR" exit 101 fi echo "GAUSS_SCRDIR = $GAUSS_SCRDIR" $g16root/g16/g16 < $PBS_O_WORKDIR/test.gjf >> $PBS_O_WORKDIR/test.$JOB.out ws_release $JOB
qsub submit.sh
hpcuser@clu:~/examples/gaussian> ./qgauss -h
Usage: qgauss -h qgauss [-cder] [-q queue] [-w #] filename1.inp ... Options: -h -- show this help -c -- release workdir after running -d -- dry run - do not queue job file -e -- edit job file before queueing -r -- reuse common scratch directory (dangerous) -q queue_name - send job to specific queue -w hours -- set job walltime (defaults to 14 days)
mailopt=n walltime=24 scratchttl=3
ИВЦ НГУ благодарит сотрудников НГУ Дмитрия Евгеньевича Горбунова и Виталия Георгиевича Киселева за помощь в составлении данной инструкции.