GaussView-Teaching: Difference between revisions
No edit summary |
|||
| (One intermediate revision by one other user not shown) | |||
| Line 26: | Line 26: | ||
Also refer to [[Running Jobs on the teaching cluster]]. | Also refer to [[Running Jobs on the teaching cluster]]. | ||
GaussView6.1 is installed in /apps/eb/gaussian/16- | GaussView6.1 is installed in /apps/eb/gaussian/16-AVX2/gv | ||
Please do not run GaussView directly on the login node. To run GaussView, please first start an interactive session using the ''' | Please do not run GaussView directly on the login node. To run GaussView, please first start an interactive session using the '''interact''' command, once the prompt on an interactive node is returned, load the gaussian module, source g16.profile, and then start GaussView, as described below. | ||
<!-- | <!-- | ||
| Line 37: | Line 37: | ||
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. | 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. | ||
'''For | '''For AMD processors with AVX2 support:''' | ||
The teaching cluster login node has | The teaching cluster login node has AMD processors with AVX2 support. | ||
Gaussian binaries optimized for | Gaussian binaries optimized for these processors are installed in /apps/eb/gaussian/16-AVX2/g16. To use GaussView with this version of Gaussian, please first load the gaussian/16-AVX2 module and source g16.profile with | ||
<pre class="gcommand"> | <pre class="gcommand"> | ||
module load gaussian/16- | module load gaussian/16-AVX2 | ||
. $g16root/g16/bsd/g16.profile | . $g16root/g16/bsd/g16.profile | ||
Latest revision as of 11:35, 9 May 2024
Category
Chemistry
Program On
Teaching
Version
6.1
Author / Distributor
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 the teaching cluster.
GaussView6.1 is installed in /apps/eb/gaussian/16-AVX2/gv
Please do not run GaussView directly on the login node. To run GaussView, please first start an interactive session using the interact command, once the prompt on an interactive node is returned, load the gaussian module, source g16.profile, 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.
For AMD processors with AVX2 support:
The teaching cluster login node has AMD processors with AVX2 support.
Gaussian binaries optimized for these processors are installed in /apps/eb/gaussian/16-AVX2/g16. To use GaussView with this version of Gaussian, please first load the gaussian/16-AVX2 module and source g16.profile with
module load gaussian/16-AVX2 . $g16root/g16/bsd/g16.profile gview.csh
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
Installation
Installed in /apps/eb/gaussian/16-SSE4/gv
System
64-bit Linux