#!/bin/bash
#SBATCH -o %x.e%j
#SBATCH -e %x.e%j.err
#SBATCH -N 1 ## --nodes=
#SBATCH -n 8 ## --cpus-per-task=
#SBATCH -t 24:00:00
#SBATCH --mem=0
echo 'JOB_NAME' $SLURM_JOB_NAME
echo 'JOB_ID' $SLURM_JOB_ID
echo 'JOB_CPUS_PER_NODE' $SLURM_JOB_CPUS_PER_NODE
hostname
date
module load devtools/mpi/openmpi/3.1.6/gcc/9.2.1 q-ch/vasp/5.4.4
mpirun -np $SLURM_JOB_CPUS_PER_NODE vasp_std > log
date
#!/bin/bash
#SBATCH -o %x.e%j
#SBATCH -e %x.e%j.err
#SBATCH -N 1 ## --nodes=
#SBATCH -n 8 ## --cpus-per-task=
#SBATCH -t 24:00:00
#SBATCH --mem=0
echo 'JOB_NAME' $SLURM_JOB_NAME
echo 'JOB_ID' $SLURM_JOB_ID
echo 'JOB_CPUS_PER_NODE' $SLURM_JOB_CPUS_PER_NODE
hostname
date
module load q-ch/vasp/5.4.4
mpirun -np $SLURM_JOB_CPUS_PER_NODE vasp_std > log
date