Procedure using Fedora 13 (or 14) on an i686 or x86_64 system
Live Linux: We start on a Windows or a Linux box with Fedora 13 (or 14) running from CD. Download and burn the CD.
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fedora-13-x86_64-Live.iso (64 bit)
fedora-13-i686-Live.iso (32 bit) |
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Fedora Project 677 MiB, 673 MiB |
Start Fedora 13 from the CD.
Now, save your downloaded gamess-current.tar.gz or gamess-current.tar.Z in /home/$USER.
Download and save the following scripts also in /home/$USER:
| for Gamess versions 24 MAR 2010 (R2) or 1 OCT 2010 (R1): |
f13gam10 |
| | f13ngam10,
for target linux 32 or linux64. |
Overview
Running the scripts f13gam10 as root, and then f13ngam10 as $USER automatically updates all necessary programs and libraries, incl. libblas from Atlas. Then it starts a build script buildgamess10. This unpacks the Gamess tarball, edits all required scripts from the Gamess-US distribution to reflect your environment, then builds actvte.x, ddikick.x, and gamess.00.x. To test the execs all examXX.inp are run and results checked.
Now, do this
In /home/$USER type su to become root. Now type chmod +x f13gam10 and then
./f13gam10
Exit root, type chmod +x f13ngam10 and ./f13ngam10. No further interaction is necessary!
In about 10 to 15 min ddikick.x and gamess.00.x are made and Checktst tells you: All 44 test results are correct. Congratulations! your new Gamess works.
Here is a summary of a live session on a 64-bit machine using Atlas math libraries for linking.
Other Mathlib than Atlas
If you want to use MKL or ACML Blaslibraries - both up to 30% faster than Atlas, but need registering - install it. This done, run ./config in ~/gamess composing a new install.info with the path to your mathlibrary (e.g. /opt/acml4.4.0). Then run lked again with a new name for gamess, e.g. ./lked gamess 01 >& lked1.log. Now you can compare gamess.00.x with Atlas to gamess.01.x with ACML.
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) 00 1 job.out or rungms job(.inp) > job.log (with gamess.00.x) the normal single CPU 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.
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