About WinGamess binaries |
Compilation:The Gamess-US distribution is usually in source form for Linux/UNIX, although precompiled binaries like WinGamess are offered, too.Compilation of Gamess.XX.exe from the FORTRAN- and C-sources under Cygwin or any other suitable OS produces a parallel enabled executable. At the same time the 'kickoff' driver ddikick.exe is generated. All this can be successfully done with the excellent comp/compall/lked, and compddi (newest version) scripts of the Gamess-US distribution. The linked, final binary is able to run quantumchemical jobs on several nodes or on a single node/CPU, if the installation is properly configured. You can easily compile your own WinGamess under Cygwin or use the precompiled, optimized, version prepared by Nuno A.G. Bandeira, downloadable from Gamess-US. The present WinGamess distribution, WinGAMESS.current.exe or WinGAMESS.current.p4.exe, at Gamess-US contains a 'normal' parallel version (which runs also on a single CPU!), named gamess.XX.exe. XX currently is 04 and pertains to the Gamess-US version 19 MAY 2004 (R4) or 22 NOV 2004 (R1). It supports Tinker molecular modelling. You may switch between single CPU or runmodes with more than one CPU 'on-the-fly' with 'Configure/Conf File': Change the number of CPU's appropriate for your SMP (Symmetrical MultiProcessor, e.g. dual CPU) board. After closing the editor your jobs run on the number of CPU's given, if they exist on an SMP enclosure. The management of distributed computation in a cluster of independent computers in a LAN is available for WinGamess, read README.ddi in the /ddi directory of the current US-Gamess distribution. If you use wingam.csh instead of runscript.csh of the WinGamess distribution, you find in wingam.csh from lines 135-157 a setup for multinode, multicpu operation as used in my office. Edit for your setup as indicated in the comments and copy wingam.csh to the WinGamess directory. A different protocol for multinode computation is used in the 'sister' script RUNpcg, handling PC GAMESS in any mix of SMP and external nodes. It might be easier for you to set this up. Btw, if you have a single processor board and use the parallel runmode with nprocs = 2 or more CPU's Gamess creates nprocs compute processes and nprocs data servers, i.e. 2*nprocs replicas of the Gamess executable, all sharing the same single CPU and the same RAM! You will observe a dramatic slowdown of the computation. However, if you use the parallel Gamess with one CPU on a single CPU board it behaves as a serial version. Hence, it is entirely sufficient to have the 'parallel' enabled, original Gamess version, compiled under Cygwin, and not use the 'serial' version of earlier Wingamess distributions anymore. For the current version of Gamess-US, 22 NOV 2004 (R1), a much improved installation for distributed computation on several nodes is offered, see README.DDI and 'compddi' under /ddi in the Gamess distribution. It works well under Linux. However, the new ddikick.x cannot be compiled with System-V support unless the standard kernel of Cygwin is modified (consult about Cygserver). For the time being, the 'new' ddikick had to be compiled and linked without system-V support, for which distributed computation might not work with 'WinGAM'. This does not impair parallel computation within SMP enclosures, however. It is worth your while to change over to this newest release from Gamess-US. |