National University of Singapore

Gaussian 09 Revision A.02 is available on atlas3 and atlas4, atlas5 clusters (EM64T systems).

To run serial g09 jobs:

Users can submit Gaussian g09 jobs through LSF to the above hosts via linux64 (for EM64T clusters), or atlas4_large, and atlas5_large and a5openmp (if your jobs use large memory).  You need to put input files in a subdirectory in the appropriate working space on different clusters: /atlas3tmp, /atlas4tmp or /atlas5tmp, and submit your jobs from there.  You need not to specify the path for scratch files in your input file as it will be automatically set.

Use LSF bsub command to the appropriate queue/cluster

Serial Jobs:

• cd /atlastmp3/mydir
• bsub -q linux64 –m atlas2cluster -o test.x  "g09 < test.com > test.out"  
• bsub -q linux64 –m atlas3cluster -o test.x  "g09 < test.com > test.out"  
  
• cd /atlas4tmp/mydir
• bsub -q linux64 –m atlas4cluster -o test.x  "g09 < test.com > test.out"
  
• cd /atlas5tmp/mydir
• bsub -q linux64 –m atlas5nodes -o test.x  "g09 < test.com > test.out"  

Shared Memory Parallel Jobs:

Shared memory parallel jobs can be submit to the above queues in exactly the same way, but you need to add this as the first line in your input file: "%NProcShared=m (m= 4 on atlas3 and atlas4 cluster, m=4 or 8 on atlas5 cluster)"

Gaussian 09 Linda is also available. Please follow the link to instructions for G09 Linda.

Support:
User manual is available online at the Gaussian web pages.  Also note the technical information and release notes.

GaussView 5 is the latest release of GaussView from Gaussian. You may use it to build molecules and visualize data from Gaussian. It is available on atlas3, atlas4, atlas5 and MobileVisLab.

To start up GaussView 5 :
>gv5

The previous release, GaussView4, is also available.  Please follow these instructions if you need to use it.

IMPORTANT:
Please carefully note the following terms of our Gaussian/GaussView academic license.  Your usage of Gaussian G09/GaussView implies your acceptance/compliance:

1. Usage by NUS staff & students only, on servers within NUS campus.
2. The citation requirement: http://www.gaussian.com/g_misc/g03/citation_g03.htm.
3. No attempt is made to change the source code or reverse engineer the executables.