GAMESS 64/32 Job Control Program

Visual Basic.Net program for Windows to control job submission for GAMESS 64 and WINGAMESS 32 Windows version

Gam64-Job will create sequential batch input file lists for GAMESS 64 (windows version) on 64 bit windows systems by writing Command Prompt batch files specific to GAMESS 64 and running them. Gam32-Job will do the same for earlier WINGAMESS 32 bit programs (windows version).

Both are Visual Basic.Net programs that require .Net version 4.0 or later installed on your system. Both will detect the number processors on your system and then allow you to set the number of cores you wish to use for parallel operation on GAMESS Computational Chemistry MO programs. Some computer systems may require the download and installation of certain MPI operations files for GAMESS to run in parallel mode. See the GAMESS 64 installation manual or run Gam64(32)-Job and GAMESS and see which files the operating system says are missing, search the web, download and install the missing files.

Before use, enter the exact GAMESS executable file name and the exact path to find it, then click the Save Exe Version and Exe Path button. Needed only the first time or when you change them. To use: 1-Enter number of cores to use, 2-Select Input File button, choose the .inp input file name, 3-Click Add to Job List button, 4-Inspect Jobs/Input files to be run list, 5-Click Run Gamess64(32) button, 6-Command prompt window will appear, 7-When finished click Clear Job List button to clear job list window, 8-The output will have the same name with an .out extension and be in the same directory as the .inp input file. You can edit the created Job64.bat (in GAMESS.64 folder) or Job32.bat (in WINGAMESS folder) if desired and rerun.

Important: Data files must be in or below the GAMESS directory before the command batch files will work. To repeat an input calculation, you must delete relevant .dat files and other temporary files from the scr or scratch directory and the tmp directory. On Intel Xeon hyper threading cores Gam64(32)-Job will detect twice as many cores as you really have; half the number of cores detected. http://www.7-zip.org for an adequate free zip extractor