GaussView-Sapelo2

Category

Chemistry

Program On

Sapelo2

Version

5, 6.1

Author / Distributor

See http://www.gaussian.com

Description

From http://www.gaussian.com/g_tech/gv5ref/intro.htm: "GaussView is a graphical user interface designed to help you prepare input for submission to Gaussian and to examine graphically the output that Gaussian produces. GaussView is not integrated with the computational module of Gaussian, but rather is a front-end/back-end processor to aid in the use of Gaussian." For more information, please see http://www.gaussian.com/g_prod/gv5.htm.

NOTE: Users are required to sign a license agreement form before being allowed to run this software. Please fill out the GACRC Support Form to check if you have permission to use this software.

Running Program

Also refer to Running Jobs on Sapelo2.

Version 5 GaussView 5 is installed with Gaussian 09, in /apps/eb/gaussian/09-Intel-SSE4_2/gv and /apps/eb/gaussian/09-AMD-SSE4a/gv.

Version 6.1 GaussView 6.1 is installed with Gaussian 16, in /apps/eb/gaussian/16-AVX2/gv, /apps/eb/gaussian/16-AVX/gv, and /apps/eb/gaussian/16-SSE4/gv.

Please do not run GaussView directly on the login node. Options to run GaussView on Sapelo2:

Option 1: Run GaussView via Open OnDemand (Recommended method)

GaussView is available as an interactive application on Sapelo2's Open OnDemand interface. Please refer to the OnDemand documentation to see how to access this interface.

Once you login into Open OnDemand, you can start a GaussView interactive application. Then select the GaussView version and the resources to allocate to this job (application). Submit the request. Once the resources are allocated to the application, click Launch to start the GaussView GUI.

GaussView can be used to create input files that are then used to run Gaussian jobs, submitted separately as batch jobs on Sapelo2.

Option 2: Run GaussView with X11-forwarding

GaussView can be run with X11 forwarding, but this method does not work as well as via the Open OnDemand interface (option 1 above). To use X11 forwarding, ssh into sapelo2 and start an interactive session using the xqlogin command (or interact -x11). Once the prompt on an interactive node is returned, you can check the processor type with the command

head -n 6 /proc/cpuinfo

and then load the appropriate gaussian module, source g09.profile (for gaussian 09) or g16.profile (for gaussian 16), and then start GaussView, as described below.

Note that you will need to have your SSH configured to export X to your local machine. For more information on how to run remote X-windows applications, please see Connecting and our Frequently Asked Questions. Note for Windows users: If you are using Xming, you will also need to have Xming-mesa installed.

GAUSSVIEW 5 for GAUSSIAN 09

For AMD processors:

If your xqlogin session landed on an AMD processor, please note that Gaussian binaries optimized for AMD processors are installed in /apps/eb/gaussian/09-AMD-SSE4a/g09. To use GaussView with this version of Gaussian, please first load the gaussian/09-AMD-SSE4a module and source g09.profile with

module load gaussian/09-AMD-SSE4a 

. $g09root/g09/bsd/g09.profile

gview.csh

For Intel processors:

If your xqlogin session landed on an Intel processor, please note that Gaussian binaries optimized for Intel processors are installed in /apps/eb/gaussian/09-Intel-SSE4_2/g09. To use GaussView with this version of Gaussian, please first load the gaussian/09-Intel-SSE4_2 module and source g09.profile with

module load gaussian/09-Intel-SSE4_2

. $g09root/g09/bsd/g09.profile

gview.csh

For more information on how to run interactive jobs, please see How to run an interactive job with Graphical User Interface.

GAUSSVIEW 6.1 for GAUSSIAN 16

We suggest using the version with AVX optimization that are installed in /apps/eb/gaussian/16-AVX/. To use GaussView with this version of Gaussian, please first load the gaussian/16-AVX module and source g16.profile with

module load gaussian/16-AVX

. $g16root/g16/bsd/g16.profile

gview.sh

To use AVX2 or SSE4 optimized code, please load gaussian/16-AVX and gaussian/16-SSE4, respectively, instead of gaussian/16-AVX2. But note that some xqlogin nodes do not support AVX2 optimization.

For more information on how to run interactive jobs, please see How to run an interactive job with Graphical User Interface.

If you are having trouble with GaussView starting, with errors about X11 or "OpenGL is not available", or if you are on a Mac and the GaussView window does not display properly, please try to type the command below before invoking GaussView on the interactive node:

export USE_MESAGL=1 

Documentation

http://www.gaussian.com

Installation

• Version 5 installed for Gaussian09 in /apps/eb/gaussian/09-Intel-SSE4_2/gv and /apps/eb/gaussian/09-AMD-SSE4a/gv.

• Version 6.1 is installed with Gaussian 16, in /apps/eb/gaussian/16-AVX2/gv, /apps/eb/gaussian/16-AVX/gv, and /apps/eb/gaussian/16-SSE4/gv.

System

64-bit Linux