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DALTON

Submission script dalton

sub_dalton.sh
#!/bin/bash
#$ -S /bin/bash
#$ -N test
#$ -q E5-2670deb64A,E5-2670deb64B,E5-2670deb64C
#$ -pe mpi16_debian 16
#$ -V
#$ -cwd
 
## Environement (SGE, VASP, MPI)
source /usr/share/modules/init/bash
module use /home/tjiang/modules/lmod
module load dalton/2016-ompi
#module load dalton/2016-ompi-with_yttrium
#module load dalton/2016-omp
 
if [[ -d "/scratch/Chimie" ]]
then
    DALTON_TMPDIR=/scratch/Chimie/$USER/$JOB_ID/
elif [[ -d "/scratch/Lake" ]]
then
    DALTON_TMPDIR=/scratch/Lake/$USER/$JOB_ID/
elif [[ -d "/scratch/E5N" ]]
then
    DALTON_TMPDIR=/scratch/E5N/$USER/$JOB_ID/
elif [[ -d "/scratch/E5" ]]
then
    DALTON_TMPDIR=/scratch/E5/$USER/$JOB_ID/
else
    echo "/scratch not found, cannot create ${SCRATCHDIR}"
fi
 
dalton -t $DALTON_TMPDIR -noappend -omp 16 -mb 16000 dalinp.dal moinp.mo
faq/chimie/dalton.1586507154.txt.gz · Dernière modification : 2020/08/25 15:58 (modification externe)