From chemistry-request@ccl.net Wed Mar 24 10:08:59 2004 Received: from relay.uni-heidelberg.de (relay.uni-heidelberg.de [129.206.100.212]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2OF8vjs002876 for ; Wed, 24 Mar 2004 10:08:58 -0500 Received: from euklid.pci.uni-heidelberg.de (euklid.pci.uni-heidelberg.de [129.206.21.104]) by relay.uni-heidelberg.de (8.12.10/8.12.10) with ESMTP id i2OFBkiv004669 for ; Wed, 24 Mar 2004 16:11:49 +0100 (MET) Received: from bernd by euklid.pci.uni-heidelberg.de with local (Exim 3.35 #1 (Debian)) id 1B6A2i-0006ow-00 for ; Wed, 24 Mar 2004 16:11:44 +0100 From: Bernd Schubert Subject: Fwd: [Beowulf] 64-bit Gaussian 03 on Opteron/SuSE Date: Wed, 24 Mar 2004 16:11:31 +0100 User-Agent: KMail/1.5.4 To: CHEMISTRY!at!ccl.net MIME-Version: 1.0 Content-Type: Text/Plain; charset="iso-8859-1" Content-Description: clearsigned data Content-Disposition: inline Message-Id: <200403241611.44023.bernd.schubert!at!pci.uni-heidelberg.de> Sender: Bernd Schubert X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i2OF8xjs002880 -----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 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-----