#!/bin/bash -l

#$ -N myjob     # Give job a name
#$ -pe mpi_8_tasks_per_node 1  # Run on a single node.   
#$ -l gpus=1,gpu_type=M2070    #  The value is the # of GPUs/# of MPI processes
  
# Load GROMACS
module purge
module load gcc/4.9.2
module load openmpi
module load gromacs/2016

# Run the "mdrun" subprogram to run the simulation.  
# Set the # of threads per process to 1 with the -ntomp flag.
# Pin the threads to the processors that create them with -pin flag.
mpirun -np 8 gmx_mpi mdrun -s myfile.tpr -ntomp 1 -pin on