#!/bin/sh
#QSUB -queue F18acc
#QSUB -node 1
#QSUB -mpi 4
#QSUB -omp 6
#QSUB -place pack
#QSUB -over false
#PBS -l walltime=0:30:00
#PBS -N ala10-ofmo-rhf
. /etc/profile.d/modules.sh
module load intel/16.0.3.210 intel-mkl/16.0.3.210 intel-mpi/5.1.3.210
module load cuda/7.0
OFMOPATH="/home/k0261/k026108/OpenFMO"
LIBRARY_PATH=${LD_LIBRARY_PATH}
cd ${PBS_O_WORKDIR}
opt=""
opt+=" -np 4"
opt+=" -bindir ${OFMOPATH}"
opt+=" -B 0"
opt+=" -ng 2"
opt+=" -d 1"
opt+=" -niogroup 1"
opt+=" -nioprocs 1"
opt+=" -scrdir $PBS_O_WORKDIR/scr/"

date
set -x
mpiexec.hydra -np 1 ${OFMOPATH}/ofmo-master $opt ala10-ofmo-rhf.inp
set +x
date