[3982] in Software_Announce
GAMESS, MacMolPlt installed on Athena
daemon@ATHENA.MIT.EDU (Alex T Prengel)
Mon Jun 24 13:55:19 2013
From: Alex T Prengel <alexp@MIT.EDU>
To: software-announce@mit.edu
Cc: alexp@mit.edu, cfyi@mit.edu, whgreen@mit.edu, ccummins@mit.edu
Date: Mon, 24 Jun 2013 13:55:03 -0400
I've installed GAMESS and MacMolPlt on Athena. GAMESS is a general ab
initio quantum chemistry package, and MacMolPlt is an application for
visualizing 3d structures in GAMESS and other 3d image formats.
To run these application, please see http://ist.mit.edu/node/1408#GAMESS
GAMESS input formats are very complex and you'll need to consult the
documentation linked to above and example input data files in the GAMESS
lockers in order to be able to use it effectively.
Please note that on public Athena machines you will need to run a
command (listed at the URL above) as root in order to configure
sufficient shared memory for GAMESS. Due to the way public Athena
machines are set up, you'll need to run this again at every login
session in which you use GAMESS (this setting can be made permanent on
private Athena machines). This can't be done on the Athena dialup
machines so you won't be able to run GAMESS on those.
GAMESS is configured to allow multicore processing on single machines
(but not on multiple machines). Some of the newest Athena machines have
4 cores, but most currently have 2 (see URL above for usage
instructions).
Alex
