PC Gamess: PCGam script     get RUNpcg for the actual script/GUI

This is obsolete! See title bar.
A new version 6.4 of PC GAMESS has been released on 09 March 2004, build 2606, running under a Windows (98SE, ME, NT, 2K, XP) or Linux environments. Alex A. Granovsky, Lomonosov State University, Moscow, has developed it and added a rich set of 25 Functionals with fast DFT algorithms. Included are a FASTDIAG.dll and various instructions for the different executables optimized for a number of CPU's.
The PCgam script is a simple frontend for composing and running PC Gamess jobs on single CPU systems or in parallel on SMP and/or separated nodes. As an example the bis-Tantalum complex, shown below and rendered by 'Molekel', has been computed with the B3LYP(1) functional, runtyp=gradient and an ECP basis (623 basis functions) in 2.86 h on my AMD XP 2200+/1GB RAM (details). Running on two equivalent machines in parallel reduces the runtime to 1.53 h (connection: fast ethernet 100Mbit/s, WMPI1.3 protocol). For the storage of the Atomic Orbitals (conventional SCF) and other intermediate data 9.3 GB HD space are necessary (on the slave machine 8.8 GB). Granovsky has solved the problem of the 2 GB filesize limit under Windows in 32 bit computers in a user transparent way.

This is the helptext of the script above, shown when you tap the button "PCGam Instructions". It tells you some details for configuring a job file. As visible on the PCGam panel, the script can handle any number of CPU's in SMP mode (shared memory multiprocessor) or in clusters of several computers. Here you can get Instructions for setting up such an array of nodes. In addition to sequential and parallel versions PC Gamess has also a special version ('smgms') for running exclusively in an SMP environment. This version is not supported by the present PCgam script, yet.

Downloads

The PCGam script supports sequential GAMESS.exe ('gms' package) and PGAMESS.exe ('pgms' package). The latter can handle combinations of SMP (dual, and more CPU's) systems and distributed nodes, all driven by the WMPI1.3 protocol: PCGam and concomitant files can be downloaded as runpcg.zip(1.44MB). The archive contains all necessary files including the WMPI1.3 driver and dll.
Get the single CPU GAMESS.exe and/or the multiple CPU PGAMESS.exe and included files (test set, manuals etc.) from US-Gamess and A.A. Granovsky:
1) register with GAMESS-US and
2) follow instructions to obtain the necessary passwords from Alex A. Granovsky.

Unpack the Gamess distributions into one directory and then add the PCgam script into the same directory. The location of the Gamess installation can be anywhere on your computer. If you update into a previously existing PCgam installation, make sure to erase pcgam.ini and molek.bat before starting PCgam. These two files are then regenerated in the proper form for the new version.
The scripts are in constant development. To minimize download time PCGam (the Dialect script and its compiled form) is offered as separate archive scriptpcg.zip (374kB). Look at the 'Last update' below, download the newest version and overwrite the script contained in the PCGam.zip distribution. With this release the former two scripts PCGampar and PCGamser are no longer maintained. PCgam has taken over both functionalities.

Happy PC Gaming!
PCGam.zip last updated May 18, 2006      visitor 
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