Ceci est une ancienne révision du document !
#!/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