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

-----BEGIN PGP SIGNED MESSAGE-----
 Hash: SHA1
 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
 _______________________________________________
 Beowulf mailing list, Beowulf!at!beowulf.org
 To change your subscription (digest mode or unsubscribe) visit
  http://www.beowulf.org/mailman/listinfo/beowulf
 - -------------------------------------------------------
 - -------------------------------------------------------
 - -------------------------------------------------------
 - --
 Bernd Schubert
 Physikalisch Chemisches Institut / Theoretische Chemie
 Universitdt Heidelberg
 INF 229
 69120 Heidelberg
 e-mail: bernd.schubert!at!pci.uni-heidelberg.de
 -----BEGIN PGP SIGNATURE-----
 Version: GnuPG v1.2.4 (GNU/Linux)
 iD8DBQFAYaUqLR5WR6DFumYRAuS2AKC39ohfsOp2c5By9Y3YlNrXbczqkACfWf4R
 szcY3ZMDIpsfQnDOLm36xjc=
 =Agrs
 -----END PGP SIGNATURE-----