#!/bin/bash
#PBS -q debug
#PBS -l walltime=00:10:00 
#PBS -A m1247
#PBS -j oe 
#PBS -S /bin/bash 
#PBS -l gres=scratch2
#PBS -V 

[ -n "$PBS_O_WORKDIR" ] && set -x 

export EON_NUMBER_OF_CLIENTS=71
CORES_PER_VASP=24
export EON_SERVER_PATH=eon/eon/akmc.py
VASP=/global/homes/c/chill/bin/hopper/vasp_gamma
EON_CLIENT=/global/homes/c/chill/work/au8/akmc/eon/client/client_mpi

[ -x "$VASP" ] || { echo "$VASP not found or not executable"; exit 1; }
[ -x "$EON_CLIENT" ] || { echo "$VASP not found or not executable"; exit 1; }

if [ $CORES_PER_VASP -lt 12 ]; then
    echo "set NPAR=1"
else
    echo "set NPAR=$((CORES_PER_VASP / 12))"
fi


VASP_RANKS=$((EON_NUMBER_OF_CLIENTS * $CORES_PER_VASP))
EON_RANKS=$((EON_NUMBER_OF_CLIENTS + 1))
echo "VASP  RANKS: $VASP_RANKS"
echo "EON   RANKS: $EON_RANKS"
TOTAL_RANKS=$(($VASP_RANKS + $EON_RANKS))
echo "TOTAL RANKS: $TOTAL_RANKS"

if [ $(( $TOTAL_RANKS % 24 )) -gt 0 ]; then
    echo "set -l mppwidth=$(( ($TOTAL_RANKS / 24)*24 + 24 ))"
else
    echo "set -l mppwidth=$TOTAL_RANKS"
fi

cmd="aprun -n $VASP_RANKS $VASP : -n $EON_RANKS $EON_CLIENT"
echo "will run: $cmd"

[ -z "$PBS_O_WORKDIR" ] && exit 0


module load python
export CRAY_ROOTFS=DSL
cd $PBS_O_WORKDIR

~/work/au8/akmc/eon/tools/mkvasp.py $EON_NUMBER_OF_CLIENTS .

$cmd