PC Gamess/Firefly: bindings for different Windows-based MPI implementations

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!

See also:

• Command Line Options
• PC GAMESS/Firefly input preprocessing sample
• 64-bit processing support
• Fast Matrix diagonalization and Inversion
• Multicore, SMP and HTT support
• P2P Parallel Mode Communication Interface and Dynamic Load Balancing
• Parallel Linux Instructions: list of supported MPI implementations
• Parallel Linux Instructions: MPICH
• Parallel Linux Instructions: LAM/MPI
• Parallel Windows Instructions: NT-MPICH-SMP
• Parallel Windows Instructions: NT-MPICH
• Parallel Windows Instructions: MPICH.NT
• Parallel Windows Instructions: WMPI v. 1.3

Last updated: March 18, 2009