#!/bin/bash -l
#SBATCH -p serial
#SBATCH -n 4
#SBATCH -t 0:30:00        # time as hh:mm:ss
#SBATCH -J GOLD2019_RUN
#SBATCH -e jobfile.err%J
#SBATCH -o jobfile.out%J

echo "Date is `date`"
echo "Submission directory is `pwd`"
echo "The job ID assigned by the Batch system is: $SLURM_JOBID"
echo "Number of requested processes $SLURM_NPROCS"
NODE=`hostname`
echo "Running host is $NODE"
echo "$NODE $SLURM_NPROCS"> gold.hosts
# setup for GOLD
module load ccdc
# setup for PVM
export PVM_ROOT=/appl/chem/ccdc/2019/Discovery_2019/GOLD/pvm3
export PVM_ARCH=LINUX64
export PVM_TMP=$TMPDIR

# start PVMD
$PVM_ROOT/lib/LINUX64/pvmd3 &

# INSERT GOLD RUN COMMANDS HERE

parallel_gold_auto $SLURM_NPROCS gold.conf gold.hosts

# GOLD RUN ENDED

# stop PVMD
echo halt | $PVM_ROOT/lib/LINUX64/pvm