#!/bin/bash
#
#SBATCH --job-name=smallest3
#SBATCH -n 2
#SBATCH --time=670:0:0
#
echo "Time: `date`"
#
# Load required modules here
module load anaconda/python2/2.4.1 # Needed for python networkx module if using AMBER12 - must be python 2, not 3
#
# There was a bug here: the TMP= block came before the creation of nodes.info. 
# For the moment, don't bother copying the whole thing to the node scratch.    DJW
#

echo $SLURM_NTASKS > nodes.info
srun hostname >> nodes.info
echo $USER >> nodes.info
pwd >> nodes.info

# TMP=/scratch/gs613/pathsample-${SLURM_JOB_ID}
# mkdir -p $TMP
# cp nodes.info points.min points.ts ts.data min.data pathdata odata.connect perm.allow min.in coords.prmtop coords.inpcrd min.A min.B path.info.initial $TMP
# cd $TMP

/sharedscratch/wales/PATHSAMPLE.gfortran/PATHSAMPLE >& output

# cp * $SLURM_SUBMIT_DIR