#!/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
#