DALTON

#!/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
 
DALTON_TMPDIR=/scratch/Chimie/$USER/$JOB_ID/
dalton -t $DALTON_TMPDIR -noappend -omp 16 -mb 16000 dalinp.dal moinp.mo