Gaussian
Electronic Structure Theory
 
 
Gaussian98, Gaussian03, and Gaussian03 Parallel are available on the Bioinformatics cluster through the iNquiry interface.
 
To access Gaussian do the following:


1) Request a Bioinformatics Center account

2) Go to the iNquiry interface

3) Login to iNquiry

4) In the Applications list choose:

  • Gaussian98 -> g98
  • Gaussian03 -> g03
  • Gaussian03 -> g03l

5) Upload a Gaussian input file (see below) and submit the job
6) If the job runs less than two minutes, the results will be returned directly to the iNquiry interface. If the job requires more than two minutes, the results will be emailed to you (your email address is recorded when you apply for a Center account).
 
Note:
--The "g98" and "g03" executables are used for serial jobs only (i.e. run on 1 CPU). You must use a serial input file (see below)
--The "g03l" executable is used for parallel jobs only (i.e. run on 2 to 58 CPU's). You must use a parallel input file (see below)
 
Speedup
Many, but not all, Gaussian routines have been parallelized for optimal execution in a cluster environment. HF, CIS=Direct, and DFT calculations can be run in parallel, including energies, optimizations and frequencies. TDDFT energies and MP2 energies can also be run in parallel. PBC calculations have not been parallelized. On the 58-node Bioinformatics cluster you should see speedups in the range 40X - 50X for most jobs.
 
Input Files
Gaussian input files can be fairly complex depending on the model chemistry used in the simulation, solution methods, basis sets, and so forth. The sample files below for formaldehyde are very simple examples of the syntax required for Gaussian jobs to run in the iNquiry interface. If you use more complicated files and have issues running them through iNquiry, please contact us for assistance.
 
Sample Input File (serial execution)
Ther following input file shows the basic syntax required to run a serial Gaussian job through the iNquiry interface:
propene_serial.txt
This file could be used in "Gaussian -> g98" or "Gaussian -> g03".
 
Sample Input File (parallel execution)
Ther following input file shows the basic syntax required to run a parallel Gaussian job through the iNquiry interface:
propene_parallel.txt
This file could be used in "Gaussian -> g03l". Note the following about the parallel input file:
1) The first line in the file should include "%LindaWorkers=.......".
2) The sntax for the first line is: "nodename:2" where nodename is the name of individual nodes in the cluster. The nodename range is "node002" up to "node030". The ":2" syntax indicates that two processes will execute on each node; each node contains two CPU's.
3) The first line must be a single line with no blank spaces; nodenames are separated by commas.
4) You may include any number of nodes in a particular run.
5) There should be no blank space between the first line and the route card (i.e. the line that begins with "#").
 
LINDA
Gaussian uses LINDA for parallel execution on the Apple G5 cluster. LINDA is included in Gaussian 03 Parallel and is transparent for end users.
 
Gaussian Website
For more information about the Gaussian application, visit the Gaussian vendor website
 
For more information contact:
Richard Casey, PhD
Ph: 970-491-8568
Cell: 970-980-5975
Email: richard.casey@colostate.edu
 

© Copyright 2008, Colorado State University
Fort Collins, Colorado 80523
Maintained by Richard Casey