#!/bin/csh

# This script runs a 2-cpu (core) Gaussian 09 job

# with the 2 cpus packed onto a single compute node.

# This job uses only one fourth of an 8-core compute

# node (2 cores, 1 quarter memory, 1 quarter scratch disk).

# The methane2.input deck in this directory is configured

# to work with these resources, although this methane

# computation is really too small to make use of even

# one fourth of a node. To increase the resources used

# (cpus memory, or disk) change the '-l select' line here

# and the parameter values at the head of the Gaussian

# input deck.

#PBS -q production_gau

#PBS -N gaussian_job

#PBS -l select=1:ncpus=2:mem=3840mb:lscratch=200gb

#PBS -l place=free

#PBS -V

# Find out name of master execution host (compute node)

echo -n ">>>> PBS Master compute node is: "

hostname

# set up G09 environment and scratch directory

setenv g09root /share/apps/gaussian

setenv MY_SCRDIR `whoami;date '+%m.%d.%y_%H:%M:%S'`

setenv MY_SCRDIR `echo $MY_SCRDIR | sed -e 's; ;_;'`

setenv GAUSS_SCRDIR /state/partition1/g09_scr/${MY_SCRDIR}_$$

mkdir -p $GAUSS_SCRDIR

echo $GAUSS_SCRDIR

source $g09root/g09/bsd/g09.login

# You must explicitly change to your working directory under PBS

cd $PBS_O_WORKDIR

$g09root/g09/g09 Curcumin2.input

# Clean up scratch files by default

/bin/rm -r $GAUSS_SCRDIR

echo 'Job is done!'