#!/bin/bash
#SBATCH --job-name=NAMD-CPU
#SBATCH --output=output_cpu.out
#SBATCH --partition=highcpu
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=16
#SBATCH --time=00:30:00

module load namd/cpu-3.0.2

echo "Starting NAMD Multicore job on $(hostname)"
export CONFIG_FILE="bbl.namd"

# NAMD runs using 16 CPUs
namd3 +setcpuaffinity +p$SLURM_CPUS_PER_TASK bbl.namd > test_cpu.log