mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-07 14:43:41 +01:00
32 lines
757 B
Plaintext
32 lines
757 B
Plaintext
|
#!/bin/bash
|
||
|
|
#
|
||
|
|
#SBATCH --job-name=QMC_n20_2h2
|
||
|
|
#SBATCH --output=%x_%j.out
|
||
|
|
#
|
||
|
|
#SBATCH --mail-type=ALL
|
||
|
|
#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
|
||
|
|
#
|
||
|
|
#SBATCH -N 1
|
||
|
|
#SBATCH -n 32
|
||
|
|
#SBATCH -c 1
|
||
|
|
#SBATCH -t 24:00:00
|
||
|
|
#SBATCH -p xeonv4
|
||
|
|
#SBATCH --exclusive
|
||
|
|
#
|
||
|
|
#
|
||
|
|
#
|
||
|
|
srun hostname
|
||
|
|
echo "Running on `hostname`"
|
||
|
|
#
|
||
|
|
echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
|
||
|
|
echo "Nodes are\n `scontrol show hostname`"
|
||
|
|
#
|
||
|
|
source ~/qmcchem/qmcchemrc
|
||
|
|
#
|
||
|
|
##qmcchem edit -c -j None -l 10 -t 120 h2o_631g >> qmcchem_h2o_631g.out
|
||
|
|
#qmcchem edit -c -j None -l 600 -t 10000 h2o_631g >> qmcchem_h2o_631g.out
|
||
|
|
#qmcchem run h2o_631g_frez_Jopt_nsvd10_iter2postsvd >> qmcchem_h2o_631g_frez_Jopt_nsvd10_iter2postsvd.out
|
||
|
|
#
|
||
|
|
qmcchem run 2h2_work/2h2_cisd_nsvd20 >> QMC_2h2_nsvd20.out
|
||
|
|
#
|