PC GAMESS

PC GAMESS runs under both Windows and Linux operating systems. These are produced by Alex Granovsky of Moscow State University, using the Sybase Watcom and Intel ifc/ifort Fortran compilers. These executables are produced from source code that is typically a few months behind the usual source code version of GAMESS. However, they include some options such as MP3, MP4 and TDDFT computations that are not in the usual source, and also have various tuning options specific to Intel machines, e.g. file compression. Additional information can be found at Moscow State University.

These executables were updated October 29, 1997, to include improved performance for MP2, MP2 gradient, and CI gradient codes; support for large files (over 2 GB) on the NT operating system, and Ctrl-C and Ctrl-break signal processing. They were updated again March 3, 1998 to include improved performance for SCF level MP2 jobs, and to speed up CI diagonalization. They were updated again August 2, 1998 to be based upon the May 6, 1998 version of GAMESS (determinants) and to include speedups to GUGA, MP2, MCQDPT, and RHF gradients. They were updated again October 31, 1998 to include a MP3 and MP4-SDQ implementation not included in other versions of GAMESS, and to improve memory management. The executables were changed on July 29, 1999 to include a full MP4 (SDTQ), and to improve computational efficiency of various conjugate gradient, MPn, ECP... steps. The PC GAMESS version 6.3 binaries (June 2003) were changed to include optimized binaries for AMD Athlon and Intel Pentium 4 processors, various bugfixes and enhancements, and to add new parallel mode P2P communication interface and efficient parallel MP2 energy code based on P2P model. The PC GAMESS version 6.4 binaries (March 2004) were changed to to include new fast hybrid DFT code, support of AMD Opteron and Intel Pentium M processors, improved performance and stability, various enhancements and extensions, dynamic load balancing on the top of P2P interface, improvements to P2P parallel MP2 energy code, etc...

The executables were further updated May 11, 2006 to version 7.0 and then August 17, 2006 to version 7.0.1 to include the following enhancements and new features: much faster MCQDPT code with SMP support and optional semidirect integral transformation for large-scale jobs, newly developed 2-electron integral code package, faster direct HF/DFT code, Quantum Fast Multipole Method and Linear Exchange for linear scaling HF and DFT, support of spherical basis functions, support of general contraction basis sets, large-scale direct and conventional parallel MCSCF program, Configuration Interaction Singles (CIS), Time-dependent Hartree-Fock (TDHF) and density functional theory (TDDFT) for excited states with full support of any point group molecular symmetry, static and dynamic (hyper)polarizabilities via TDDFT, unified support of different MPI implementations under Windows, improved Linux compatibility, optimization for Intel Core 2 (Woodcrest/Conroe/Merom processors) microarchitecture, and many other improvements.

The most recent binaries (version 7.1) were placed on this server the 5th of September 2007. As compared with previous public release version 7.0.1, they include multiple changes, improvements and new features which are documented in details at the main PC GAMESS homepage at MSU .

In order to obtain the password that unlocks the PC GAMESS binary executable, you must register your name, address and so on. After filling out this form, you will eventually receive an E-mail containing the password, and a copyright letter to license your copy.

Of course, you only need to choose one binary from the list below, whichever one is closest to your machine. You will have to unzip (using the obtained password) the binary you choose and then run the resulting self-extracted executable to get the full PC GAMESS distribution. YOU WILL NEED AN ADDITIONAL PASSWORD TO ACTUALLY RUN PC GAMESS! Please attempt to run the executable to obtain further information and details.

There are no longer DOS and OS/2 executables in this PC GAMESS distribution. If due to some reasons you need them, please register for any supported PC GAMESS version (Windows or Linux), then contact Prof. Alex Granovsky directly to get binaries for these ancient operating systems.

Note that statically linked Linux PC GAMESS binaries are fully statically linked (including nss libraries, etc...) to avoid various compatibility problems. However, in some rare cases this can cause problems on some (mis) configured or NIS clusters. In this case, try to use dynamically-linked mpich binaries. Note that the PC GAMESS was successfully linked and tested with multiple other MPI implementations, including LAM MPI v. 7.x.y, OpenMPI, INTEL MPI versions 1.x-3.x, MPICH-GM, MPICH-MX, MVAPICH, HP-MPI, SCALI MPI, Infinipath MPI, etc... If you need PC GAMESS binaries linked with these MPI implementations, please register for MPICH version of the PC GAMESS then contact Prof. Alex Granovsky to obtain customized binaries.

The PCGAMESS archives contain the usual GAMESS example input files and generic GAMESS(US)/PC GAMESS documentation. The enclosed readme files contain useful PC GAMESS specific information. The main source of the PC GAMESS related information is the PC GAMESS page at MSU.

Since PC GAMESS was developed at Moscow State University, please contact Prof. Alex Granovsky if you have any problems running the code.