chimie4psmn / submit / dalton / sub_dalton_bash @ 55
Historique | Voir | Annoter | Télécharger (445 octet)
| 1 | 55 | tjiang | #!/bin/bash |
|---|---|---|---|
| 2 | 55 | tjiang | #$ -S /bin/bash |
| 3 | 55 | tjiang | #$ -N test |
| 4 | 55 | tjiang | #$ -q E5-2670deb64A,E5-2670deb64B,E5-2670deb64C |
| 5 | 55 | tjiang | #$ -pe mpi16_debian 16 |
| 6 | 55 | tjiang | #$ -V |
| 7 | 55 | tjiang | #$ -cwd |
| 8 | 55 | tjiang | |
| 9 | 55 | tjiang | ## Environement (SGE, VASP, MPI) |
| 10 | 55 | tjiang | source /usr/share/modules/init/bash |
| 11 | 55 | tjiang | module use /home/tjiang/modules/lmod |
| 12 | 55 | tjiang | module load dalton/2016-ompi |
| 13 | 55 | tjiang | #module load dalton/2016-ompi-with_yttrium |
| 14 | 55 | tjiang | #module load dalton/2016-omp |
| 15 | 55 | tjiang | |
| 16 | 55 | tjiang | DALTON_TMPDIR=/scratch/$USER/$JOB_ID/ |
| 17 | 55 | tjiang | dalton -t $DALTON_TMPDIR -noappend -omp 16 -mb 16000 dalinp.dal moinp.mol |