| Auszug |
|---|
a computational chemistry application provided by Gaussian, Inc. |
Inhalt type flat
| type | flat |
|---|
License agreement
In order to use Gaussian you have to agree to the following conditions.
...
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:
| Version | Installation Path | modulefile |
|---|---|---|
| Modules for running on CPUs | ||
| Gaussian 16 Rev. C.02 | /sw/chem/gaussian/g16_C02/skl/g16 | gaussian/16.C02 |
| Gaussian 16 Rev. C.01 | /sw/chem/gaussian/g16_C01/skl/g16 | gaussian/16.C01 |
Modules for running on GPUs | ||
| Gaussian 16 Rev. C.02 | /sw/chem/gaussian/g16_C02/a100/g16 |
|
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.
...
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
| Codeblock | ||||
|---|---|---|---|---|
| ||||
#!/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 |
Restart calculayions 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.
...