Translations:AMBER/47/en
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CPU-only parallel MPI job[edit]
The example below requests four full nodes on Narval (64 tasks per node). If --nodes=4 is omitted SLURM will decide how many nodes to use based on availability.
File : pmemd_MPI_job.sh
#!/bin/bash
#SBATCH --nodes=4
#SBATCH --ntasks=512
#SBATCH --mem-per-cpu=2000
#SBATCH --time=1:0:0
module purge
module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.12-20.15
srun pmemd.MPI -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7