#!/bin/bash --login

#PBS -N exd_cpu_at_4x16
#PBS -l select=4
#PBS -l walltime=01:00:00
#PBS -A c01-am

# This shifts to the directory that you submitted the job from
cd $PBS_O_WORKDIR

# Set number of threads (used in mkl calls)
export OMP_NUM_THREADS=16

# Environment settings for exdig_atom 
export RMX_NSECT_FINE=16
export RMX_NSECT_COARSE=16
export RMX_NL_FINE=22
export RMX_NL_COARSE=10

# for other environments replace aprun with mpirun etc ...
aprun -N 1 -n 4 -d 16 ./exdig_mpi_omp_atom





