[Beowulf] 64-bit Gaussian 03 on Opteron/SuSE

Jyh-Shyong Ho c00jsh00 at nchc.org.tw
Sun Feb 22 04:32:41 EST 2004


We have managed to built a native 64-bit version of Gaussian 03 Rev.B05
on a dual Opteron box running SLSE8 for AMD64 with 64-bit PGI
5.1.3 compiler and 64-bit GOTO library.

We ran all the test cases included in Gaussian 03 source code and
the results against the reference results ran on SGI. All tests cases
successfully completed except test602 and test605 with error at the last
stage when l9999 tries to close files. 

There are several files in directory bsd need some modification:

machine.c  (add one section to return "x86_64" as machine
mdutil.c (add one section for x86_64)
mdutil.f (add one section for x86_64)
bldg03 (modify the file so it can pick up x86_64.make as g03.make)

and create a make file x86_64.make (use i386.make as a template)

The compiler used is pgf90, but l906 and l609 has to be compiled with
pgf77, in order to pass all the test cases.

We are running more tests and comparing the performance of 64-bit
version abd 32-bit version.


Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High-Performance Computing
Hsinchu, Taiwan, ROC
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