msg.ameslab.gov General Atomic & Molecular Electronic Structure System (GAMESS) United States of America : Ames Laboratory/ Iowa State University

Organization : Ames Laboratory/ Iowa State University
Type of Facility : General Atomic and Molecular Electronic Structure System (GAMESS)
Country: United States of America (USA)

Website : http://www.msg.ameslab.gov/gamess/
Obtain GAMESS: http://www.msg.ameslab.gov/gamess/License_Agreement.html

General Atomic and Molecular Electronic Structure System :

This page gives information about GAMESS source code for computers running Unix, OS/X, or Windows operating systems.

Related : Washington State Department Of Transportation Procedure For Region Laboratory Equipment : www.statusin.org/26466.html

Your computer must have a FORTRAN compiler and a C compiler installed, in order to compile GAMESS from its source. No other software is required, usually, beyond a math library. (The exceptions are high end parallel systems which may require extra messaging libraries).

GAMESS runs on nearly all computer systems, from large parallel systems to workstations to desktops to laptops, in scalar or parallel fashion. We own a number of Linux Intel-based, IBM RS/6000, Sun ultraSPARC or Opteron, SGI Itanium2 or Xeon, HP Itanium2, Digital/Compaq AXP workstations running a wide variety of Unix types, a single Windows 7 Intel workstation, and various Apple desktops and laptops running OS/X currently installed at Iowa State University.

The source code of GAMESS runs on all of these. In addition to verification of our standard test cases, these in house systems are subjected to the rigors of day to day production runs, and consequently they are the only machines we can guarantee will work correctly. However, versions for many other computer systems exist (including IBM Blue Gene/P, Cray XT series, IBM SP, Windows HPC server) although not all of these will have been tested recently. There is actually only one source code version of GAMESS (and its associated DDI library), for all platforms, due to adherence to language standards, and selective compilation.

Note in particular that GAMESS’ source can be compiled for desktop systems such as Apple running OS X, or PC running either Windows or Linux, provided these desktops have compilers installed. Therefore, they are even capable of the parallel execution of GAMESS. However, if you do not feel comfortable about compiling source code, please look here for information about precompiled binary executables for desktop systems, either Macintosh or Windows.

A site license for GAMESS is available at no cost to both academic and industrial users. You will be asked to agree to this license during the process of downloading GAMESS. The license acknowledges the Gordon group’s exclusive distribution rights to GAMESS, and also prohibits you from making copies of the GAMESS code for any purpose except use at your own institution. Please note the distinction between “a site license at no cost” and terms such as “public domain” or “freeware” or “open source”.

In order to accept the license, register your name and address and so on, and then obtain the password that will permit you to download the source code to GAMESS (or one of the precompiled binaries), click obtaining GAMESS.

After completing your registration, you will subsequently receive an E-mail containing the downloading password. Once you have the password you can download the source code’s compressed tar file, or a precompiled binary, using any browser. Full details on how to do this will be sent in the E-mail mentioned above. Subsequent upgrades of GAMESS may be performed very quickly, provided you enter your same, previously registered E-mail address into the registration form.

The source code will be in the form of a compressed Unix tar file, and is easily read on any Unix system. In addition to source, the source code distribution includes six documentation chapters, numerous input examples, and control language to compile and execute on your machine.

The source code of the Distributed Data Interface for parallel computation, and the directions for compiling DDI are also included. All users should note that prettier documentation, in PDF format, is available on this web site.

There is an optional QM/MM add-on module available for GAMESS, based on the Tinker program. Because this code has a different memory management style, and other differences to the GAMESS coding style, it is not included with the standard distribution. If you are interested in this, and have already completed the downloading process of GAMESS itself, as described above, you can download the additional source code for Tinker.

To install this, change into your GAMESS directory, and unpack the compressed tar file, which creates a subdirectory under GAMESS, namely ~/gamess/tinker. The directions to install the Tinker add-on are in file ~/gamess/tinker/simomm.doc, along with usage notes.

If you would like to receive notifications when new versions of GAMESS become available you can subscribe either the the GAMESS users list, a general purpose GAMESS discussion list, or to the GAMESS announcement list, which is a very low-traffic list exclusively for announcing new versions of GAMESS.

GAMESS Documentation:
The GAMESS documentation is lightly word-processed, so that it may be distributed in two formats. One of these is PDF, available below, which should be used for printing a hard copy. The PDF is formatted to be printed on both sides of the page, if possible, using American sized paper, but A4 is also OK. The second format is plain text (ASCII), which is included in the GAMESS source code distribution’s tar file.

The ASCII version of the documentation is searchable online. You can easily configure the ~/gamess/tools/gmshelp script provided with the source code version to display the second chapter at your Unix prompt. For example, typing “gmshelp contrl” will display that particular input group’s keywords.

The GAMESS documentation consists of 6 chapters, as follows. Users of the program will be interested in the first four chapters, whereas the final two chapters are for people who are installing the program, or possibly interested in programming new options. Click on each link to download a copy.

** Introduction, which includes a program summary and credits.
** Input Description, listing every possible input keyword.
** Test Examples, containing more than 30 complete input examples.
** Further Information, giving notes on how to use the program, and literature citations.
** Programmer’s Reference, with instructions on how to execute the program.
** Hardware Specifics, including compiler notes.