#!/bin/bash
#SBATCH -p workq
#SBATCH -N 1
#SBATCH -n 48
#SBATCH -c 1
#SBATCH -t 00:10:00
#SBATCH -A loni_loniadmin1
#SBATCH -J test
#SBATCH -o amber.%j.out
#SBATCH -e amber.%j.err
#SBATCH --mail-user olegs@lsu.edu

module purge
module load amber/18/intel-19.0.5-mvapich-2.3.3 

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

echo $SLURM_SUBMIT_DIR
cd   $SLURM_SUBMIT_DIR

time srun -N1 -n48 sander.MPI -O -i eql.inp -o eql.out -p tip3p_512.prmtop -c tip3p_512.inpcrd -r tip3p_512.rst

