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Running replica exchange jobs on bridges2 GPU

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Hi,

I am attempting to run my replica exchange jobs using NAMD on GPU nodes. Usually this involves mpirun or charmrun, but I can't seem to use either of these programs when loading namd/2.13-gpu.

Can someone suggest how I might do this. My example job file is below.

Thanks,
Jackson


#!/bin/bash
#SBATCH -N 1
#SBATCH --ntasks-per-node=40
#SBATCH -p GPU
#SBATCH -t 0:30
#SBATCH --gres=gpu:v100:8
#
set echo
set -x
# Load the needed modules
module load namd/2.13-gpu
cd $PROJECT/charmm-ccl5-r2/namd
echo $SLURM_NTASKS
#
mkdir output
for n in $( seq 0 $((${SLURM_NTASKS}-1)) ); do
mkdir -p output/${n}
done
#

charmrun $BINDIR/namd2 +p ${SLURM_NTASKS} +replicas ${SLURM_NTASKS} job0.conf +stdout output/%d/job0.%d.log