#!/bin/bash
#SBATCH --nodes=1               # Number of Nodes
#SBATCH --ntasks-per-node=1     # Number of MPI tasks per node
#SBATCH --cpus-per-task=40      # Number of OpenMP threads
#SBATCH --hint=nomultithread    # Disable hyperthreading
#SBATCH --gres=gpu:4            # Allocate 4 GPUs per node
#SBATCH --job-name=DnaJ         # Job name
#SBATCH --output=%x.o%j         # Output file %x is the jobname, %j the jobid
#SBATCH --error=%x.o%j          # Error file
#SBATCH --time=10:00:00         # Expected runtime HH:MM:SS (max 100h for V100, 20h for A100)
##
## Please, refer to comments below for
## more information about these 3 last options.
##SBATCH --account=<account>@v100 # To specify gpu accounting: <account> = echo $IDRPROJ
##SBATCH --qos=qos_gpu-dev        # Uncomment for job requiring less than 2 hours
##SBATCH --qos=qos_gpu-t4         # Uncomment for job requiring more than 20h (up to 16 GPU, V100 only)

# Cleans out the modules loaded in interactive and inherited by default
module purge
 
# Load the module
module load namd/2.13-mpi-cuda

# Execute command
namd2 +p40 +idlepoll DnaJ.namd