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. 

...

Codeblock
titleGPU job script
linenumberstrue
#!/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 

...