Translations:AMBER/37/en

Job submission examples

Single GPU job

For GPU-accelerated simulations on Narval, use amber/20.12-20.15. Modules compiled with CUDA version < 11.4 do not work on A100 GPUs. Below is an example submission script for a single-GPU job with amber/20.12-20.15.

File : pmemd_cuda_job.sh

#!/bin/bash
#SBATCH --cpus-per-task=1 
#SBATCH --gpus-per-node=1 
#SBATCH --mem-per-cpu=2000 
#SBATCH --time=10:0:0  
module purge
module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 amber/20.12-20.15
pmemd.cuda -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7