srDFT_G2/Ref/Inputs_G1/script_G2_VD.sh

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2019-03-26 15:02:24 +01:00
#!/bin/bash
# jobname:
#SBATCH -J D
# initial working directory:
#SBATCH -D ./
# standard output and error:
#SBATCH -o ./test.out.%j
#SBATCH -e ./test.err.%j
# queue or partition:
#SBATCH --partition=p.48h
# Number of nodes and cores:
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --tasks-per-node=1
#SBATCH --cpus-per-task=40
# mail:
#SBATCH --mail-type=end,fail
#SBATCH --mail-user=e.giner@fkf.mpg.de
# wall clock limit:
#SBATCH --time=47:58:00
# run the program:
module purge
source ~/.bashrc
. ~/qp2/quantum_package.rc
#export OMP_NUM_THREADS=1
export OMP_NUM_THREADS=40 # 40 coeurs
export OMP_PROC_BIND=false
############################################################################
for i in *ezfio
do
ezfio=$i
qp_run scf $ezfio | tee ${ezfio}.scf_1.out
qp_set_frozen_core ${ezfio}
qp_run cis $ezfio | tee ${ezfio}.cis.out
qp_run save_natorb $ezfio | tee ${ezfio}.natorb.out
qp_run scf $ezfio | tee ${ezfio}.scf_2.out
qp_run all_mu_of_r_corrections ${ezfio} | tee ${ezfio}.DFT.out
done