Example script desmond-md-gpu.sh to launch Desmond multisim on 1 node, 1 core, 1 GPU:

desmond-md-gpu.sh

#!/bin/bash --login
#SBATCH --job-name=desmond_md_gpu
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --gres=gpu:1
#SBATCH --time=0-24:00:00
#SBATCH --mem=10G
#SBATCH --partition=gpu
#SBATCH --qos=gpu
#
# Charge resources to account
#SBATCH --account=<account>
 
shopt -q login_shell || exit 1
test -n "$SLURM_NODELIST" || exit 1
 
module load cuda
module load schrodinger
 
cd "$SLURM_SUBMIT_DIR"
 
multisim \
    -WAIT \
    -JOBNAME "$SLURM_JOB_NAME" \
    -m "${SLURM_JOB_NAME}.msj" \
    -c "${SLURM_JOB_NAME}.cfg" \
    "${SLURM_JOB_NAME}.cms" \
    -o "${SLURM_JOB_NAME}-out.cms" \
    -maxjob $SLURM_NTASKS_PER_NODE \
    -cpu $SLURM_NTASKS_PER_NODE \
    -set stage[1].set_family.md.jlaunch_opt=[-gpu]

Submit:

sbatch desmond-md-gpu.sh