All Windows PC GAMESS/Firefly versions are parallel but can work in serial (sequential) mode. To run, PC GAMESS requires the file called mpibind.dll to be in its home directory. This library defines a particular implementation of MPI the PC GAMESS will use. At present, there are the following dlls available in the BINDINGS folder of PC GAMESS/Firefly installation directory:
MPIBIND.SEQ.DLL - no MPI implementation is used, converts parallel PC GAMESS into purely sequential program
MPIBIND.NT-MPICH-SMP.DLL - to be used with mpich_smp.dll library (included into the Firefly distribution, taken from NT-MPICH version 1.3) on standalone SMP/multicore systems
MPIBIND.NT-MPICH.DLL - to be used with NT-MPICH
MPIBIND.DEINOMPI.DLL - to be used with Deino MPI
MPIBIND.INTELMPI.DLL - to be used with Intel MPI
MPIBIND.MPICH.NT.DLL - to be used with MPICH.NT
MPIBIND.MPICH2.DLL - to be used with MPICH2
MPIBIND.WMPI-1.3.DLL - to be used with WMPI v. 1.3 (included into the Firefly distribution)
MPIBIND.WMPI-1.6.DLL - to be used with WMPI v. 1.6 and above
MPIBIND.WMPI-II.DLL - to be used with WMPI-II
MPIBIND.MPIPRO.DLL - to be used with MPI Pro
MPIBIND.MSMPI.DLL - to be used with Microsoft MPI library for Windows Compute Cluster Edition/Compute Cluster Server
Note! You should manually copy the appropriate dll from BINDINGS folder into the PC GAMESS installation directory and rename it to mpibind.dll!
The recommended MPI implementation for PC GAMESS/Firefly running in parallel on self-made (non CCS-based) Windows clusters is NT-MPICH. For pure SMP/multicore systems we recommend NT-MPICH-SMP. On Windows CCS systems, use MS MPI.
Note! As all the currently available PC GAMESS/Firefly versions are 32-bit executables, you need 32-bit MPI libraries even if running under 64-bit Windows!
Last updated: March 18, 2009