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

From: Bernd Schubert <bernd.schubert!at!pci.uni-heidelberg.de>
Date: Wed, 24 Mar 2004 16:11:31 +0100

Hi all,

I'm already trying to  forward this mail from the Beowulf list for more than 
four weeks, maybe it works this time (it seems that my default smpt-provider 
is blocked)

Cheers,
	Bernd

- ----------  Forwarded Message  ----------

Subject: [Beowulf] 64-bit Gaussian 03 on Opteron/SuSE
Date: Sunday 22 February 2004 10:32
From: Jyh-Shyong Ho <c00jsh00!at!nchc.org.tw>
To: beowulf!at!beowulf.org
Cc: ccwu!at!mail.nchu.edu.tw

Hi,

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
Workstation
5.1.3 compiler and 64-bit GOTO library.

We ran all the test cases included in Gaussian 03 source code and
compared
the results against the reference results ran on SGI. All tests cases
are
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
identification)
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.

Regards

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High-Performance Computing
Hsinchu, Taiwan, ROC
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- -- 
Bernd Schubert
Physikalisch Chemisches Institut / Theoretische Chemie
Universitdt Heidelberg
INF 229
69120 Heidelberg
e-mail: bernd.schubert!at!pci.uni-heidelberg.de