#!/bin/bash
#SBATCH -p workq
#SBATCH -N 2
#SBATCH -n 128
#SBATCH -c 1
#SBATCH -t 00:10:00
#SBATCH -A hpc_hpcadmin8
#SBATCH -o NAMD.%j.out
#SBATCH -e NAMD.%j.err
#SBATCH --mail-user olegs@lsu.edu

module purge
module load namd/2.14/intel-2021.5.0

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

echo $SLURM_SUBMIT_DIR
cd   $SLURM_SUBMIT_DIR

time srun -N2 -n128 namd2 tip3p_512.namd > tip3p_512.out

