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Gaussian

Gaussian

Description


Available

Version on CSC's Servers

  • Taito: g16.RevA.03
  • Taito: g09.RevE.01


Usage

To be able to use Gaussian at CSC your user-id has to be added to Gaussian users group. Send a request to CSC Service Desk , servicedesk@csc.fi .

Prepare the input file jobname.com

The input file specifies the following:

For optimal performance of Gaussian jobs on CSC's servers it is beneficial to make some efficiency considerations.

Some hints on how to estimate memory and disk requirements can be found here.

Especially the  %mem and MaxDisk parameters are important.

Submit the Gaussian job

On Taito

The  Gaussian version is selected by the command:

module load gaussian/G16RevA.03

module load gaussian/G09RevE.01     

Taito is available for serial and parallel Gaussian runs. IMPORTANT: All files needed by a job must be copied to a folder under $WRKDIR. Jobs are conveniently submitted by using the subg16/subg09 script:

subg16 12:00:00 h2o (do subg16 -h for more info on how to use it)

subg09 12:00:00 h2o (do subg09 -h for more info on how to use it)

It is suggested to use either one core or a full node. Taito has 24 cores per node. If you want to use more than one core you can request it by adding the %Nproc card into your com-file, like %Nproc=24. If you use a complete node please don't reserve all its memory with %mem but leave about 4GB of memory for the actual program and the OS.

On Taito-shell

Taito-shell is available especially for short serial Gaussian runs. Please run long and parallel jobs on Taito.

First setup the gaussian environment:

module load gaussian/G16RevA.03

Then launch a job with an input file test.com:

g16 test &

Note:  The job is terminated when logged out.  For more info, see Taito-shell User Guide.


Discipline

Chemistry

References


Support


Manual

http://gaussian.com/man/