Table of Contents
Setting up Environment and Invoking - Invoking GaussView on Emerald via Windows Desktop with X-Win32
Note: You must be a "tcsh" or "csh" user to benefit from the full functionality of this package.
Before accessing GaussView from Windows machines, the following steps should be done. If setup for GaussView with ipm command has been done before, skip step 3. If you are not sure, use step 4 to confirm after login. If X-Win32 has previously been setup for use with Emerald, skip step 1.
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Download and install X-Win32 from [ http://software.unc.edu/ ] UNC Software Acquisitions. Setup X-Win32 for use with the Research Computing server Emerald. Details for the installation and setup of X-Win32 can be found [ http://help.unc.edu/?id=4696 ] here.
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Invoke X-Win32 from Start menu by going to
Start->Programs->X-Win32
and clicking on the X-Win32 application. The program will start and will place an X on the taskbar. Click on the X symbol and choose Emerald and an xterm screen will appear.
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At the xterm prompt, type the following command. Skip this step if you have done it before.
ipm add gaussian
The shell script (public/.pkg.cshrc) in the home directory is then modified. The PATH to access GaussView and all necessary environment variables are set up properly.
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To check if your startup scripts have been setup for GaussView, type the following command at the prompt.
ipm query
A line "gaussian" is shown which indicates that the environment for GaussView is already set.
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After the PATH and environment variables for GaussView are set up properly, GaussView can then be accessed. At the Linux machine prompt, type the following LSF command to invoke the software. The int queue will allow the program to run in interactive mode for 10 hours.
bsub -q int -R blade -Ip gaussview
where "blade" is one of the resource names on Emerald.
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For bigger systems and more intensive calculations, the P575 AIX machines on the Emerald cluster will be the most appropriate servers to use. The P575 machines have larger memories, from 20GB to 60GB, in comparison to the Linux nodes on Emerald and will be able to handle the requirements of very large jobs. More information regarding the P575 server on Emerald can be found at the [ http://help.unc.edu/?id=6020#d0e993 ] High Memory/AIX Resources section of the [ http://help.unc.edu/?id=6020 ] Getting Started on Emerald help page. The P575 AIX machines can be used for interactive jobs with the following bsub command:
bsub -R p5aix -q int -Ip gaussview
where "p5aix" is the resource name for the P575 machine on Emerald.
Additional Help
[ http://its.unc.edu/research-computing.html ] Research Computing home page
Document Overview
Tags: GaussView, Gaussian, research computing services, visualizationSubjects: Bioscience Computing
Genre: Tutorial
Audience: Everyone
This work is licensed under a Creative Commons Attribution 3.0 United States License.
Copyright 2002-2007 The University of North Carolina at Chapel Hill.
This
work is licensed under a
Creative Commons Attribution 3.0 United States License.
