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Applications

Gaussian 09

Available versions:

Finisterrae

  • A.02
  • B.01

SVG

  • B.01
  • C.01
  • D.01

Description


Gaussian 09 is the latest in the Gaussian series of electronic structure programs. Gaussian 09 is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest. Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures. This article introduces several of its new and enhanced features.

In the Website Changes Between Gaussian 09 and Gaussian 03 you can consult the main changes since the version 03.

Gaussian 09 has been acquired through the Ministerio de Ciencia e Innovación grant (ref. ICTS-2009-40).

User guide


 Gaussian 09  User Reference Gaussian 09  IOps

FinisTerrae/SVGD:


The environment necessary to use gaussian 09 must be configured using the module command. If you use the command "module av g09", you can see the different versions of Gaussian 09 available:

$ module av g09

 ------------ /opt/cesga/modules ------------

g09/a02(default)


If you use the command "module load g09", the environment will be configured to use the default version of Gaussian 09 (A.02).


For its execution in the queue system, it is recommended to use a script like the following:

#!/bin/bash
module load g09
cd $PWD
g09 < input.gjf > output


The previous script is sended with a command similar to this one:

FinisTerrae: qsub -l num_proc=1,s_rt=24:00:00,s_vmem=2G,h_fsize=50G ./job.sh

SVGD: qsub -l num_proc=1,s_rt=24:00:00,s_vmem=2G,h_fsize=50G,h_stack=256M,arch=64 ./job.sh
 

To run in parallel:


The "TCP Linda" version of "Gaussian" is not available at CESGA. It is only possible to run Gaussian 09 in parallel way using several processors with shared memory (for example, Finis Terrae lets to execute jobs with 128 processors with shared memory).

The current configuration of Gaussian 09 at CESGA Severs will use as default, to run the job, the same number of processors that it has been specified at num_proc option in the qsub sentence. It's unnecessary to use do link 0 %nproc or  %nprocshared at Gaussian 09 input.

Due to the Shared Memory scheme used to run G09 in parallel it is needed to take into account the number of processes (num_proc) demanded in the submission to the queue system to calculate the job needed memory (s_vmem). At least the memory stack (h_stack) for each thread should be demanded aditionally.
To calculate s_vmem the following equation should be used: 

s_vmem=1.5G+Memoria especificada en %mem+ h_stack*num_proc

The h_stack default value is 256M.

URL Manual


Gaussian 09 User's Reference (in HTML format): http://www.gaussian.com/g_tech/g_ur/g09help.htm

Gaussian 09 IOps Reference (in HTML format): http://www.gaussian.com/g_tech/g_iops/iops_toc.htm

Support


If you have some problem with the use of this software package contact with us in aplicacions@cesga.es