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CNMS
CNMS_Computing_Resources
Commits
16b5a60e
Commit
16b5a60e
authored
Jan 02, 2020
by
Doak, Peter W
Browse files
working espresso example slurm script
parent
c6d2fa7a
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1
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CADES/ESPRESSO/espresso_job.slurm
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16b5a60e
#!/bin/bash -l
#SBATCH -J cnms_espresso_test
#SBATCH --nodes 2
#SBATCH --ntasks-per-node 32
#SBATCH --cpus-per-task 1
#SBATCH --exclusive
#SBATCH --mem=100g
#SBATCH -p batch
#SBATCH -A cnms
#SBATCH -t 00:30:00
module purge
module load
env
/cades-cnms
module load espresso/6.1
#export OMP_NUM_THREADS=1
echo
$SLURM_JOB_NODELIST
echo
`
ldd
$ESPRESSO
`
SLURM_CPU_BIND
=
VERBOSE
echo
$SLURM_NTASKS
mpirun
-x
OMP_NUM_THREADS
=
1
$PWSCF_MPI_FLAGS
$PWSCF
-npool
4
-in
in
2>&1
>
out
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