Versionen im Vergleich

Schlüssel

  • Diese Zeile wurde hinzugefügt.
  • Diese Zeile wurde entfernt.
  • Formatierung wurde geändert.


Auszug

a computational chemistry application provided by Gaussian, Inc.

Inhalt
typeflat

...

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. 

...

VersionInstallation Pathmodulefile
Modules for running on CPUs 
Gaussian 16 Revision C.02/sw/chem/g16/g16_C02/skl/g16 gaussian/g16_revC02

Modules for running on GPUs

Gaussian 16 Revision C.02/sw/chem/g16/g16_C02/a100/g16 gaussian/g16_revC02

Job submissions

...

Codeblock
languagebash
titleCPU_submit
#!/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/g16_revC02        

g16 < filename.com > filename.log                        # g16 command, input: filename.com, output: filename.log
 

...

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

 #restart

Restart vibrational frequency computation from the checkpoint file.

Codeblock
languagetext
titlerestart_freq.com
%chk=filename.chk
%mem=16GB
%nprocs=16
# restart  

...