Submitting Job on MPI Clusters

#!/bin/sh

#SBATCH --job-name=<put_a_job_name_here # Job name

#SBATCH --mail-type=NONE # Mail events (NONE, BEGIN, END, FAIL)

#SBATCH --ntasks=16 # Number of MPI ranks

#SBATCH --cpus-per-task=1 # Number of cores per MPI rank

#SBATCH --distribution=cyclic:cyclic # Distribute tasks cyclically on nodes

#SBATCH --mem-per-cpu=3000mb # Memory per processor

#SBATCH --time=8:00:00 # Time limit hrs:min:sec

#SBATCH --output=job.out # Standard output and error log

#SBATCH --qos=<put_a_queue_name_here> # Queue you are submitting to

echo start_time $(date)

# set up compile chain

module load intel/2016.0.109

module load openmpi/1.10.2

srun --mpi=pmi2 python Ni__eam__morse_exp_fs.py > log.out 

echo stop_time:$(date)

COMMANDS FOR SLURM

#PBS -A PAA0028

#PBS -l walltime=01:00:00

#PBS -l nodes=1:ppn=40 -q debug

#PBS -N si_job_name

#PBS -e job.err

#PBS -o job.out

#PBS -S /bin/bash

# change to working directory

cd $PBS_O_WORKDIR

# change compiler change

module load intel/19.0.5 > /dev/null 2>&1

module load intelmpi/2019.3 > /dev/null 2>&1

echo "VASP_STD_BIN=$VASP_STD_BIN"

mpiexec $VASP_STD_BIN > vasp.out

http://docs.adaptivecomputing.com/torque/4-1-4/Content/topics/2-jobs/exportedBatchEnvVar.htm