The default on the cluster is version 7.0. To avoid accreting possibly conflicting library directories in your LD_LIBRARY_PATH, it is best to explicit set it rather than appending or prepending paths to it.įirst, you have to pick a version of the PGI compilers. With Gaussian, you do not have a choice about using LD_LIBRARY_PATH because the setup for using Gaussian requires LD_LIBRARY_PATH to be defined. Setenv g09root /deac/opt/gaussian/`~/bin/g09class` Then, to use this, you can put this in your ~/.cshrc file: Set class=`/deac/opt/gaussian/em64t/g09/bsd/x86type` # Name this script "g09class" and put it in your PATH: Here is a tcsh script that will return the appropriate string "em64t" or "nehalem" that you can use to set the "g09root" environment variable. To avoid having to manually pick "em64t" or "nehalem" every time, you can use a script to do it. Setenv g09root /deac/opt/gaussian/CLASS # "CLASS" must be replaced by one of "em64t" or "nehalem"Ĭommand execution after this set up process depends entirely on your use of Gaussian 09. Using CLASS for the process class determined by the commands listed in Build Information, the set up process is as follows: Gaussian 09 requires the set up of one environment variable ( g09root) and the execution of the login script that sets up all the required environment variables ( g09.login). While it is possible to use BASH with Gaussian 09, WFU DEAC Cluster does not support its use. So, if you are a BASH user, you'll need to invoke the TCSH shell prior to using Gaussian 09. Gaussian prefers (possibly even strongly recommends) the use of the TCSH login shell. Use the strings em64t or nehalem (all lower case) to substitute for CLASS in the next section. Intel indicates em64t intel-1 indicates nehalem There are two possible outputs for our current cluster:
#Gaussian software windows series
Nehalem For Intel processor series 55.īy far, the easiest (Gaussian) way to dynamically determine which node is the following:
The Gaussian 09 software contains optimizations for two classes of Intel processors that exist in the cluster:ĮM64T For Intel processor series 5100, 5300, and 5400. Software Location Generic Link /deac/opt/gaussian Version Specific Link /deac/opt/gaussian09-c.01 Build Information
#Gaussian software windows license
Users requesting access to the software MUST request that access via the Request Tracker system by sending email to You will be required to read and agree to the license terms for Gaussian found in the License:Gaussian article. The current directory for the software is /deac/opt/gaussian09-c.01Īccess to the software is restricted to faculty, staff, and students of the Reynolda Campus of Wake Forest University. Users can check the exact version by referencing the installation directory for RHEL6 software (/deac/opt), where the Gaussian software is installed in a directory of the format gaussian09-version (e.g. Version Supportedįor the Red Hat Enterprise Linux 6 (RHEL6) system image, we have Gaussian 09, Build C.01. Gaussian 09 is an electronic structure software program, originally developed by Nobel laureate John Pople, which is widely used by the chemistry and biophysics research groups.
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