Commit 16b5a60e authored by Doak, Peter W's avatar Doak, Peter W
Browse files

working espresso example slurm script

parent c6d2fa7a
#!/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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