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Running Gaussian16 Software Jobs on the Eagle System

Learn about the Gaussian16 electronic structure program and how to run Gaussian16 jobs at NREL on Eagle. 

Important note: To run Gaussian16, users must be a member of the Gaussian user group. To be added to the group, contact HPC-Help. In your email message, include your username and copy the following text agreeing not to compete with Gaussian, Inc.:

I am not actively developing applications for a competing software program, or for a project in collaboration with someone who is actively developing for a competing software program. I agree that Gaussian output cannot be provided to anyone actively developing for a competing software program.

I agree to this statement.

Configuration and Default Settings

Eagle currently has Gaussian16 Revision B.01 and C.01 installed, and the user manual can be found at the Gaussian website. Gaussian may be configured on Eagle to run on one or more physical nodes, with or without shared memory parallelism. Distributed memory, parallel setup is taken care of automatically based on settings in the SLURM script example below. Gaussian 16 C.01 also has an GPU version and instructions on how to run Gaussian 16 on GPU nodes can be found here.

Previous Gaussian 09 users sometimes may feel Gaussian 16 runs slower than Gaussian 09. That's because Gaussian G16 has changed the default accuracy into "Int=Acc2E=12 Grid=Ultrafine." which means that individual SCF iterations will take longer with G16 than with G09.

Batch Submission with Use of In-Memory Filesystem (Preferred Method)

Gaussian jobs typically write large amounts of information to temporary scratch files. When many Gaussian jobs are running, this can put a large traffic load on the Lustre parallel filesystem. To reduce this load, we recommend putting the first 5 GB or so of scratch files into a local (on-node) in-memory filesystem called /dev/shm.

This scratch space is set automatically by the example script below. The Gaussian input file needs the following two directives to tell the program to put read-write files first in /dev/shm (up to 5GB below), and to put data that exceeds 5GB into files in a directory on the /scratch file system. An example script for batch submission is given below:

#!/bin/bash
#SBATCH --time=48:00:00
#SBATCH --nodes=3
#SBATCH --job-name=G16test
#SBATCH --output=std.out
#SBATCH --error=std.err
#SBATCH --account=hpcapps

# Load Gaussian module to set environment
module load gaussian/G16B
cd $SLURM_SUBMIT_DIR

# Set script variables
INPUT_BASENAME=G16_test
INPUT_FILE=$INPUT_BASENAME.com
GAUSSIAN_EXEC=g16
MEMSIZE=5GB
SCRATCH=/tmp/scratch/$SLURM_JOB_ID
SCRATCH2=/dev/shm
#
# Check on editing input file. If scratch directories
# are listed then file is used un-changed, if 3-line
# header not present, then script prepends these lines
# to the input file to be used in execution line
#
NUMRWFLINES=`grep "RWF" $INPUT_FILE | wc -l`
if [ $NUMRWFLINES -eq 1 ]; then
echo "standard file found"
cp $INPUT_FILE infile
else
echo "prepending lines to input file"
echo "%RWF=$SCRATCH2/,$MEMSIZE,$SCRATCH/,-1" > infile
echo "%NoSave" >> infile
echo " " >> infile
cat $INPUT_FILE >> infile
fi

#
# Run gaussian Eagle script (performs much of the Gaussian setup)
g16_eagle

#
# Set required Gaussian environment variables
#
if [ $SLURM_JOB_NUM_NODES -gt 1 ]; then
export GAUSS_LFLAGS='-vv -opt "Tsnet.Node.lindarsharg: ssh"'
export GAUSS_EXEDIR=$g16root/g16/linda-exe:$GAUSS_EXEDIR
fi
export GAUSS_SCRDIR=$SCRATCH2
#
# Gaussian needs scratch directories
# Note: sometimes files may have been left behind in
# on-node memory by other jobs that terminated incorrectly
# so clean these to make sure there is enough space.
#

mkdir $SCRATCH
rm $SCRATCH2/*

# Run Gaussian job
$GAUSSIAN_EXEC < infile >& $INPUT_BASENAME.log
rm infile

rm $SCRATCH/*
rmdir $SCRATCH

To submit a job with this script, one would type:

sbatch g16.slurm

This script and sample Gaussian input are located at /nopt/nrel/apps/gaussian/examples. The gaussian module is loaded by the script automatically, so the user does not need to have loaded the module before submitting the job. The g16_eagle python script edits the Default.Route file based on the SLURM environment set when the script is submitted to the queue. The user also must supply the name of the input file (INPUT_BASENAME).

The user scratch space is set to a directory in the user's scratch space, with a name containing the job ID so different jobs will not overwrite the disk space. The script sets the directories for scratch files and environment variables needed by Gaussian (eg GAUSS_SCRDIR).

Please note that if a template input file without the header lines containing "%RWF", and  "%NoSave" directives, the script will prepend these lines to the input file based on variables set in the script above.