Gamess

#!/bin/bash
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -p CLUSTER
#SBATCH --ntasks-per-node=1
#SBATCH --ntasks-per-core=1
#SBATCH --mem-per-cpu=125000
#####################################################

GMS=/home/nadia/bin/rungms-seq

###################################################
fich=$1

INPUT=$fich.inp
OUTPUT=$fich.out
ICI=$PWD
#####################################################

##########################################################
##########################################################
rm $ICI/$fich.dat
$GMS $INPUT  > $ICI/$OUTPUT

#!/bin/bash -x
#SBATCH -J S1-gmcpt
#SBATCH -N 1
#SBATCH -n 4
#SBATCH -p xeonv2

export OMP_NUM_THREADS=1
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so

## Les variables SCR et USERSCR doivent etre explicitement definies, elles sont utilisees par Gamess

## Creation du catalogue de travail SCR
echo "Running on `hostname`"
echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
echo "Nodes are\n `scontrol show hostname`"

export JOB=$1
export JOB1=$SLURM_JOBID
export GMSLOGFILE=$JOB.$JOB1.out

export SCR=/mnt/beegfs/tmpdir/$SLURM_JOBID
export USERSCR=$SCR
cp $JOB.inp $SCR
cd $SCR

## Initialisation des variables d'environnement.

export GMSPATH=/home/nadia/gms-sockets
export VERNO=00

ln -s `pwd`/$GMSLOGFILE $SLURM_SUBMIT_DIR
$GMSPATH/rungms_1 $JOB $VERNO $SLURM_NPROCS  > $GMSLOGFILE

## Copie des resultats vers le catalogue de soumission

mkdir $SLURM_SUBMIT_DIR/$JOB.$JOB1/
cp $GMSLOGFILE $SLURM_SUBMIT_DIR/$JOB.$JOB1/
cp *.dat $SLURM_SUBMIT_DIR/$JOB.$JOB1
cd $OLDPWD

rm -rf $SCR
rm $SLURM_SUBMIT_DIR/$GMSLOGFILE
#jobinfo $SLURM_JOBID
#infoincidentjob
cat $0

#!/bin/bash

#SBATCH -N 1
#SBATCH -n 1
#SBATCH --threads-per-core=1
#SBATCH --time=01:00:00
#SBATCH -p CLUSTER

module purge
module load gamess/Sep302021R2

export GMS=/share/apps/common/gamess/Sep302021R2/rungms-curie
export SCR=$TMPDIR
export USERSCR=$TMPDIR

export OMP_NUM_THREADS=1

export INPUT=dhpmodel_sftdubhhlyp_6311gdp_1Bumin_c2h

cp $INPUT.inp $SCR

cd $SCR

$GMS $INPUT.inp > $INPUT.out

cp $INPUT.out ${SLURM_SUBMIT_DIR}

#!/bin/bash

#SBATCH -J gamess-par
#SBATCH -N 1
#SBATCH -n 4
#SBATCH --threads-per-core=1
#SBATCH -p xeonv2

module purge
module load gamess/Sep302021R2

export SCR=$TMPDIR
export USERSCR=$TMPDIR

export VERNO=00

export OMP_NUM_THREADS=1
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so

echo "Running on $(hostname)"
echo "Kicking off ${SLURM_NPROCS} compute servers on ${SLURM_NNODES} nodes"
echo "Nodes are\n $(scontrol show hostname)"

INPUT=dhpmodel_sftdubhhlyp_6311gdp_1Bumin_c2h

export GMSLOGFILE=${INPUT}.${SLURM_JOBID}.out

cp ${INPUT}.inp $SCR

cd $SCR

touch ${GMSLOGFILE}

${GMSPATH}/rungms-curie ${INPUT}.inp ${VERNO} ${SLURM_NPROCS} > ${GMSLOGFILE}

## Copy results to submission directory

mkdir ${SLURM_SUBMIT_DIR}/${INPUT}.${SLURM_JOBID}/
cp *.dat ${GMSLOGFILE} ${SLURM_SUBMIT_DIR}/${INPUT}.${SLURM_JOBID}
cd ${SLURM_SUBMIT_DIR}

#!/bin/bash

#SBATCH -N 1
#SBATCH -n 1
#SBATCH --threads-per-core=1
#SBATCH --time=01:00:00
#SBATCH -p CLUSTER

module purge
module load gamess/2022R2

export GMS=/share/apps/common/gamess/2022R2/rungms-curie
export SCR=$TMPDIR
export USERSCR=$TMPDIR

export OMP_NUM_THREADS=1

export INPUT=dhpmodel_sftdubhhlyp_6311gdp_1Bumin_c2h

cp $INPUT.inp $SCR

cd $SCR

$GMS $INPUT.inp > $INPUT.out

cp $INPUT.out ${SLURM_SUBMIT_DIR}

#!/bin/bash

#SBATCH -J gamess-par
#SBATCH -N 1
#SBATCH -n 4
#SBATCH --threads-per-core=1
#SBATCH -p xeonv2

module purge
module load gamess/2022R2

export SCR=$TMPDIR
export USERSCR=$TMPDIR

export VERNO=00

export OMP_NUM_THREADS=1
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so

echo "Running on $(hostname)"
echo "Kicking off ${SLURM_NPROCS} compute servers on ${SLURM_NNODES} nodes"
echo "Nodes are\n $(scontrol show hostname)"

INPUT=dhpmodel_sftdubhhlyp_6311gdp_1Bumin_c2h

export GMSLOGFILE=${INPUT}.${SLURM_JOBID}.out

cp ${INPUT}.inp $SCR

cd $SCR

touch ${GMSLOGFILE}

${GMSPATH}/rungms-curie ${INPUT}.inp ${VERNO} ${SLURM_NPROCS} > ${GMSLOGFILE}

## Copy results to submission directory

mkdir ${SLURM_SUBMIT_DIR}/${INPUT}.${SLURM_JOBID}/
cp *.dat ${GMSLOGFILE} ${SLURM_SUBMIT_DIR}/${INPUT}.${SLURM_JOBID}
cd ${SLURM_SUBMIT_DIR}