Using_Gaussian

Using_Gaussian - Using Gaussian 03 at MCSR Brian W Hopkins...

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Using Gaussian 03 at MCSR Brian W. Hopkins Mississippi Center for Supercomputing Research 19 February 2009
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What We’re Doing Here Input file structure The g03sub utility Job naming Reading the output file
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Gaussian 03 “Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures.” – Gaussian.com
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Site License Gaussian 03 is a commercial program. UM and MCSR have a complete site license for Gaussian 03. available for all UM/MCSR computers source code and precompiled binaries latest revisions when they are released support through Brian: [email protected]
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G03 has a native OpenMP parallelization layer for SMP systems. For distributed-memory systems, G03 relies on Linda for parallelism. Linda is distributed under a separate and more restrictive license. Ask about Linda-enabled G03 at [email protected]
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Installing Gaussian Locally The site license means that you can build G03 on your lab computers if you want it. Contact MCSR staff for media. Source code Binary versions Be aware that processor, OS and compiler combinations are very restrictive.
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Using Gaussian at MCSR G03 is installed on all MCSR systems: Sweetgum (older SGI Origin 2000) Mimosa (cluster of P4 Linux boxes)* Redwood (SGI Altix 3700) Sequoia (SGI Altix XE hybrid cluster) Any MS researcher can get accounts and use Gaussian. Accounts are set up to run G03 w/o modification when they are created.
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Doing Science with G03 at MCSR Login Move to /ptmp/$USER Set up desired directory tree Build input files Submit jobs with g03sub Watch queue with qstat Monitor progress until job completes
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G03, UNIX, and You All MCSR systems have some UNIX- like operating system. IRIX on sweetgum openSuSe on mimosa SLES on redwood, sequoia The interface to G03 happens in text files and the UNIX command line. MCSR staff offer training courses for users new to UNIX environments.
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Systems We try to set up the filesystem environment as uniformly as possible All systems have home areas (~), permanent temporary areas (/ptmp) and some form of scratch space (/tmp, /work). The precise structure depends on the
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This document was uploaded on 11/04/2011 for the course MME 512 at Miami University.

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Using_Gaussian - Using Gaussian 03 at MCSR Brian W Hopkins...

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