Skip to Main Content

How to run GAMESS on maya

Introduction

GAMESS is a program for ab initio molecular quantum chemistry. These directions are to load and use GAMESS version December 5th, 2014 and these instructions are current as of February 5th, 2016. The creators of GAMESS make the request that any published research done with the GAMESS library should cite the article: M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem. 14, 1347-1363 (1993).

To begin a user should load the GAMESS module:

module load gamess/20141205

To use the GAMESS software on maya, use the command

[araim1@maya-usr1 ~]$ rungms

IMPORTANT: the ‘rungms’ command will write all intermediate scratch files to the current working directory. To avoid this behavior you can copy the ‘rungms’ script to your working directory and modify the variable USERSCR (line 66) to point to the folder you want intermediate log files to go to.

More information on running GAMESS jobs can be found in this presentation from Ames Laboratory.