Gamess-US: automatic compilation on a Ubuntu Linux system
Overview of procedure:Running the script ubugam17 automatically updates all necessary programs and libraries, incl. libblas from Atlas. Then it starts a build script buildgamess17. This unpacks the Gamess tarball, edits all required scripts from the Gamess-US distribution to reflect your environment, incl. config to create install.info and actvate.x. Then it builds ddikick.x, and gamess.00.x. To test the execs all examXX.inp are run and results checked.
In about 10 to 20 min, depending on your system speed, ddikick.x and gamess.00.x are made and Checktst tells you: All 47 test results are correct. Congratulations! your new Gamess works. Here is a summary of live sessions on 32- and 64-bit machines using Atlas math libraries for linking.
Linking other Mathlibs than AtlasMKL or ACML Blaslibraries: Both are a bit faster than Atlas, but need registering and installing.
Run ./config, composing a new install.info with the path to your mathlibrary (e.g. /opt/acml4.4.0). Then run ./lked with a new name for gamess, e.g. ./lked gamess 01 >& lked1.log. Important for ACML: The download for the 32-bit package is acml-4-4-0-gfortran-32bit.tgz, for the 64-bit target acml-4-4-0-gfortran-64bit-int64.tgz, the library without the "int64" will not work!(the version number 4-4-0 may have changed)
Rungms on multicore noderungms has been edited to make use of up to four cores of a dual or quad core CPU, running in parallel. Just call Gamess with:
./rungms job(.inp) 00 2 (or 3, or 4) > job.log to engage the processors of your SMP. With
./rungms job(.inp) > job.log (with gamess.00.x) the normal single core run is started. If you use gameix, then you can select the number of CPU's in the Configuration file on the MasterMenu.
Make sure to check whether Gamess knows how to run your jobtype in parallel. There are many that are not (yet) parallel enabled.