g16_omp
#!/bin/bash -l

# Example script for submitting Gaussian16 calculations
# on BU SCC using the $TMPDIR to avoid network problems.
# Using the OpenMP parallelization of Gaussian
# and environment variables to set options matching script.

# Gaussian input file is expected in g16_omp.com

# Output directly from this script is in $JOB_ID-qsub.out,
# Output from Gaussian and additional information is in
# $JOB_ID/$JOB_ID-g16.log

# This script circumvents the need for %nosave option, 
# Gaussian's well built deletion of scratch files:
# the job is executed in a scratch directory, only the important
# files are copied back. Besides avoiding network/backup/mirroring/indexing
# problems relating to scratch files, there is a smaller memory
# footprint in the directory containing the job submission and output.

# Many user specific qsub options such as -M user_email have been
# removed, see link for their description to add them back
# https://www.bu.edu/tech/support/research/system-usage/running-jobs/submitting-jobs/

# Being paranoid, the time limit is at 8 hours, feel free to adjust.

# Gaussian jobs should be run with the AVX option. 
# Questions on exactly what this does should be directed to SCC help.

# Script collated by:
# Luke Nambi Mohanam, lmohanam<at>bu.edu

#$ -N g16_omp
#$ -pe omp 1
#$ -l h_rt=1:00:00
#$ -l mem_per_core=8G
#$ -l avx
#$ -cwd
#$ -j y


# get code to exit if error encountered
set -e

echo $REQUEST

echo $0

echo $REQUEST > test.out

cat $0 >> test.out