GAMESS

GAMESS - The General Atomic and Molecular Electronic Structure System is a general ab initio quantum chemistry package maintained by the members of the Gordon research group at Iowa State University.

GAMESS can compute variety of electronic wavefunctions ranging from RHF up to MCSCF. Correlation corrections to these SCF wavefunctions include Configuration Interaction, second order Perturbation Theory, and Coupled-Cluster approaches, as well as the Density Functional Theory approximation. The program capabilities are briefly summarized at http://www.msg.ameslab.gov/GAMESS/summary.html. GAMESS is a non commercial package. Anyone who would like to obtain it's sources or binaries is requested to register at GAMESS web page.

Status of Installation

GAMESS package has been installed within EGEE VOCE and CompChem VOs. Current installation alows serial execution only. Parallel execution will be enabled soon.

Usage of GAMESS

A detailed information concerning GAMESS input can be found in manual. Also there exists set of examples which may be helpful for beginners.

Submitting GAMESS job to the grid

Job submission to the Grid requires usual jdl file. For convenience GAMESS has been installed within $VO_"VO_NAME"_SW_DIR/GAMESS directory. GAMESS rungms script has been renamed to rungms.serial. A sample jdl file for CompChem VO may look like following:

----------------------cut-here--------------------------------------------------------------

Executable      = "/bin/sh";
Arguments       = "$VO_COMPCHEM_SW_DIR/GAMESS/rungms.serial file_name.inp";
StdOutput       = "file_name.log";
StdError        = "file_name.err";
InputSandbox    = {"file_name.inp"};
OutputSandbox   = {"file_name.log", "file_name.dat", "file_name.err", "file_name.irc", "file_name.simen", "file_name.simcor"};
Requirements    = Member("VO-COMPCHEM-GAMESS",other.GlueHostApplicationSoftwareRunTimeEnvironment);
----------------------cut-here--------------------------------------------------------------

Last script line requests calculations to be started on a site which publish VO-COMPCHEM-GAMESS VO tag. If for some reason the VO tag is not set this line should be removed.

Unfortunately script presented above will work for computations which produce small output files only (Resource Brocker restrictions). For big calculations user is requested to store both input and output on the Grid via edg-rm command. Script which do the whole work for a user automatically is presented in Useful Scripts directory.