a computational chemistry application provided by Gaussian, Inc.

License agreement

In order to use Gaussian you have to  agree to the following conditions.

1. I am not a member of a research group developing software competitive to Gaussian.

2. I will not copy the Gaussian software, or make it available to anyone else.

3. I will properly acknowledge Gaussian Inc. in publications.

Please contact support with a copy of the following statement, to add your user ID to the Gaussian UNIX group.

Limitations

Gaussian 16 is available at NHR@ZIB. 

"Linda parallelism", Cluster/network parallel execution of Gaussian, is not supported at any of our systems. Only "shared-memory multiprocessor parallel execution" is supported, therefore no Gaussian job can use more than a single compute node.

Description

Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. 

QuickStart

Environment modules

The following versions have been installed:

Job submissions

Besides your Gaussian input file you have to prepare a job script to define the compute resources for the job; both input file and job script have to be in the same directory.

Default runtime files (.rwf, .inp, .d2e, .int, .skr files) will be saved only temporarily in $ $LOCAL_TMPDIR on the compute node where the job was scheduled to. The files will be removed by the scheduler when a job is done.

If you wish to restart your calculations when a job is done (successful or not) please define checkpoint (file_name.chk) file in your G16 input file (%Chk=route/route/name.chk).

CPU jobs

Since only the "shared-memory multiprocessor" parallel version is supported, your jobs can use only one node and up to 96 maximum cores per node.

CPU job script  example

#!/bin/bash
#SBATCH --time=12:00:00 		       # expected run time (hh:mm:ss)
#SBATCH --partition=standard96:ssd     # Compute Nodes with installed local SSD storage
#SBATCH --mem=16G                      # memory, roughly 2 times %mem defined in the input name.com file
#SBATCH --cpus-per-task=16             # No. of CPUs, same amount as defined by %nprocs in the filename.com input file

module load gaussian/16.C02 

g16 filename.com                       # g16 command, input: filename.com
 

GPU jobs

Since only the "shared-memory multiprocessor" parallel version is supported, your jobs can use only one node up to 4 GPUs per node. 

#!/bin/bash 
#SBATCH --time=12:00:00 		       # expected run time (hh:mm:ss)
#SBATCH --partition=gpu-a100           # Compute Nodes with installed local SSD storage
#SBATCH --nodes=1                      # number of compute node
#SBATCH --mem=32G                      # memory, roughly 2 times %mem defined in the input name.com file
#SBATCH --cpus-per-task=1              # No.CPUs plus the number of control CPUs same amount as defined by %cpu plus %GPUCPU in the filename.com input file 
#SBATCH --gpus-per-task=4              # No. GPUs same amount as defined by %GPUCPU in the filename.com input file   

module load cuda/11.8
module load gaussian/16.C02   

g16 filename.com                       # g16 command, input: filename.com 

Specifying GPUs & Control CPUs for a Gaussian Job

The GPUs to use for a calculation and their controlling CPUs are specified with the %GPUCPU Link 0 command. This command takes one parameter:

%GPUCPU=gpu-list=control-cpus

Interactive jobs

For CPU calculations:

salloc -t 00:10:00 -p standard96:ssd  -N1 --tasks-per-node 24

 g16 filename.com  

Restart calculations from checkpoint files 

opt=restart 

Restart molecular geometry optimization from checkpoint file. All existing information; basis sets, wavefunction and molecular structures during the geometry optimization can be read from the checkpoint file.

%chk=filename.chk
%mem=16GB
%nprocs=16
# method chkbasis guess=read geom=allcheck opt=restart  

 #restart

Restart vibrational frequency computation from the checkpoint file.

%chk=filename.chk
%mem=16GB
%nprocs=16
# restart  

Input file examples

Example for CPU calculations: water.com