#!/bin/sh
#
# example script on NERSC edison
#
#PBS -q debug
#PBS -N EXX_water_32_example
#PBS -l walltime=0:10:00
#PBS -l mppwidth=288
#PBS -V
#PBS -j oe
#PBS -e tst.$PBS_JOBID.err
#PBS -o tst.$PBS_JOBID.out

cd $PBS_O_WORKDIR

CODE_n=<your_cp.x_location>

# example of number of MPI tasks = 2 * number of electronic states
# using 256 MPI tasks and 2 OpenMP threads per MPI tasks
# also  256 MPI tasks allow to use task group parallelizion, here -ntg 2 is used
#
export OMP_NUM_THREADS=2
aprun -j 2 -n 256 -d 2 -cc depth  $CODE_n -ntg 2 -ndiag 121 < 01.input > 01.out 
aprun -j 2 -n 256 -d 2 -cc depth  $CODE_n -ntg 2 -ndiag 121 < 02.input > 02.out