#!/bin/tcsh
#SBATCH --job-name=vvvr
#SBATCH --time=48:00:00
#SBATCH --partition=gpu
#SBATCH --nodes=20
#SBATCH --ntasks-per-node=4
#SBATCH --output=vvvr-%j.stdout
#SBATCH --error=vvvr-%j.stderr

setenv

echo "SLURM"
setenv | grep SLURM

setenv CUDA_VISIBLE_DEVICES 0,1,2,3

date

canopy
openmm-git

mpirun -bootstrap slurm python vvvr-timestep-correction.py

