#!/bin/bash
#SBATCH --job-name=yank_FEP_mcl119G
#SBATCH --partition=qgpu
#SBATCH --nodes=1
#SBATCH --cpus-per-task=18
#SBATCH --time=240:00:00
#SBATCH --gres=gpu:v100:1
echo "========= Job started  at `date` =========="
cd $SLURM_SUBMIT_DIR
python=<PATH-TO-PYTHON>
base_executable_path=${python::-6}

$base_executable_path/yank script --yaml=yank.yaml

echo "========= Job finished at `date` =========="