Write Orca Quickbyte

[gmfricke]

We should include a slurm and pbs version. Discuss MPI and NBO.

!/usr/bin/bash

PBS -n orca_nbo_test

PBS -o test.out

PBS -l walltime=00:10:00

PBS -l nodes=2:ppn=8

PBS -M mfricke@unm.edu

PBS -m bae

input_file=nbo_bpy-Pt-ditBucat.inp

cd $PBS_O_WORKDIR

module load orca/4.0.0/openmpi/2.0.2 module load nbo/7/pgi-16.3

Orca needs the full path when running in parallel

full_orca_path=$(which orca)

$full_orca_path $input_file

[liphardt]

Addressed with pull request #73