3.7. How to execute a MPI job

3.7.1. Description

Intel MPI is available for MPI environment.

3.7.2. Usage

Use mpirun command to execute a job.

mpirun [ -np parallel number] [ -ppn parallel number per node ] program

Attention

To improve job performance, specify values so that:

[Parallel number(the value of “-np”)] = [Number of nodes(the value of “#PBS -l select=”)] ×[Parallel number per node(the value of “-ppn”)]

3.7.3. Example

#!/bin/bash
#PBS -l select=1

cd $PBS_O_WORKDIR

module load oneapi
mpirun -np 56 /work/app/ABINIT/abinit-10.2.7_cpu/bin/abinit < input.files > result.out 2> result.err