#!/bin/bash
# # followed by PBS is a PBS directive
# In this case we are asking for 2 full 24-core nodes, test performance and adjust to suit
#PBS -l select=2:ncpus=24:mpiprocs=24
# The job will timeout after 3 hours, adjust to suit
#PBS -l walltime=3:00:00
# Select queue
#    -q serial  for 1 to 23 cores on a single node
#    -q smp     for 1 full 24-core node
#    -q normal  for 2 to 10 nodes
#    -q large   for 11 to 100 nodes
#    -q express for paying commercial users, up to 100 nodes
#PBS -q normal
# Use YOUR project shortcode, NOT MECH1234!
#PBS -P MECH1234
# Set these paths to your lustre space, working directory, and out and error streams
#PBS -e /mnt/lustre/users/jblogs/Forte/forte.err
#PBS -o /mnt/lustre/users/jblogs/Forte/forte.out
# Set the license environment variable - this is for academic use and available on request only
export LM_LICENSE_FILE=1055@login1
# Change to your working directory
cd /mnt/lustre/users/jblogs/Forte
# Set up the forte environment
. /home/apps/chpc/compmech/ansys_inc/v232/reaction/forte.linuxx8664/bin/forte_setup.ksh
# Load up the locally installed Intel module.  This provides a PBS-integrated MPI implementation.
module load chpc/parallel_studio_xe/2020u1
# Count the total number of lines in the hosts file to get the number of MPI ranks
nproc=`cat $PBS_NODEFILE | wc -l`
# Pre-process the job.  Use your own filename, obviously!
forte.sh CLI -project blogsTest.ftsim  --prepare -mpi_args $nproc
# Launch the job and wait for it to complete.  Use your own ...
forte.sh CLI -project blogsTest.ftsim  --submit --wait