This document describes how to perform update from the PC GAMESS version 7.1 build # 4471 to the PC GAMESS version 7.1.5 build # 4630

 

1. Verify that your PC GAMESS installation is version 7.1 build # 4471. If it is, backup it! If it is not, download and install the official PC GAMESS version 7.1 build # 4471 from the PC GAMESS page at ISU or by using links at the “Download” section of the PC GAMESS homepage at MSU. Use the first and second passwords which were previously communicated to you to complete installation. Note that this patch works only with the official PC GAMESS v. 7.1 build # 4471 binaries. If you are using customized and/or intermediate builds (e.g., 7.1.2, 7.1.4, or the builds for MPI implementations not found in the standard distribution), please backup your existing installation and upgrade/downgrade to the official PC GAMESS version 7.1 build # 4471.
2. Download the compressed patch file(s) which exactly corresponds to your PC GAMESS binaries, i.e., are targeted for the same processors, operating system, and MPI version.
3. Unrar the compressed rar archive containing patch. Each archive contains the following files:
1. patch.715 – the patch file itself.
2. patchpcg.exe (Windows)/patchpcg (Linux) – PC GAMESS patch utility.
3. pcgp2p.dll (Windows)/pcgp2p.ex (Linux) – the updated P2P run-time library file. Windows users: please note that there is no update necessary for the shared version of P2P library which is available as the part of the official PC GAMESS version 7.1 distribution package.
4. readme.html – this documentation.
5. bench03.inp – updated sample input file to be used with PC GAMESS v. 7.1.5 to complete successfully.
4. Move all these files into the PC GAMESS v. 7.1 build # 4471 directory. Windows users using shared memory version of P2P interface – be careful to not overwrite shared memory library by the updated PCP/IP-based library.
5. Linux users specific: issue chmod a+x ./patchpcg command before patching
6. Apply the patch by typing patchpcg.exe pcgamess.exe patch.715 (Windows) or ./patchpcg pcgamess patch.715 (Linux).
7. In the case of any errors, you’ll get the message from the patchpcg utility
8. After successful completion of the patch process, the PC GAMESS version 7.1.5 build # 4630 binary executable file will be written to the file pcgamess.715.exe (Windows)/ pcgamess.715 (Linux).
9. Linux users specific: issue chmod a+x ./pcgamess.715 command.
10. Rename the PC GAMESS version 7.1.5 executable image as you like.

 

 

What’s new in the PC GAMESS version 7.1.5?

 

The PC GAMESS v. 7.1.5 is primarily the bugfix/performance improvement release over the initial PC GAMESS version 7.1. The support of AMD’s Phenom/Barcelona processors was considerably improved, as well as the support of Intel’s Core2 family processors, including new Penryn-core based processors. Note that the optimal binaries for Phenom/Barcelona are those which were previously referred to as “Pentium 4/Xeon/Core2-optimized”. Multiple (minor) bugs found since the release of the original PC GAMESS v. 7.1 were fixed. There are also some new features and keywords added, especially those related with the (state-averaged) MCSCF and conical intersections location, which will be documented in the separate documents soon.