#!/bin/bash
#SBATCH --job-name=NAMD
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --mem=0
#SBATCH --exclusive
#SBATCH --time=1-00:00:00
#SBATCH --partition=bdw
#
# Edit next line
#SBATCH --account=<account>

module load namd/2.12/bdw

if [ ! -e "${SLURM_JOB_NAME}.conf" ]; then
    echo "Error: file '${SLURM_JOB_NAME}.conf' not found." 1>&2
    exit 1
fi

namd2 +p ${SLURM_TASKS_PER_NODE} "${SLURM_JOB_NAME}.conf" > "${SLURM_JOB_NAME}.log"