From chemistry-request@server.ccl.net Thu Apr 19 02:49:45 2001 Received: from mail2.zrz.tu-berlin.de ([130.149.4.14]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3J6njC31515 for ; Thu, 19 Apr 2001 02:49:45 -0400 Received: from mailszrz.zrz.tu-berlin.de ([130.149.4.11]) by mail2.zrz.tu-berlin.de with esmtp (exim-3.22) id 14q8G6-0005fF-00; Thu, 19 Apr 2001 08:49:42 +0200 Received: from natrium.chem.tu-berlin.de ([130.149.42.210]) by mailszrz.zrz.tu-berlin.de with esmtp (exim-3.22) id 14q8G5-00030W-00; Thu, 19 Apr 2001 08:49:41 +0200 Mime-Version: 1.0 X-Sender: chwu0531@mailszrz.zrz.tu-berlin.de Message-Id: In-Reply-To: <3ADDE215.42AC6539@mail.chem.tamu.edu> References: <3ADDE215.42AC6539@mail.chem.tamu.edu> Date: Thu, 19 Apr 2001 08:49:42 +0200 To: Yubo Fan From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:Linux on PowerPC Cc: chemistry@ccl.net Content-Type: text/plain; charset="us-ascii" ; format="flowed" >computers can run Linux OS. PowerPC processor is much more powerful than >PC chips in scientific calculations, at least Apple's ads said so. My >question is: Can G98 run on SuSe Linux-Apple combination? This depends on the quality of the compiler. My timings for a small TURBOMOLE test suite are Mac/g77 (29. 08. 99) 532 user 37 sys 0:10 real G3 400 MHz unibo13/g77 (22. 09. 99) 445 user 28 sys 0:41 real Piii 500 MHz CvW/PGI (28. 09. 99) 320 user 16 sys 0:06 real Piii 500 MHz Gadolinium (30. 03. 01) 178 user 29 sys 0:04 real Piii 850 MHz Achilleus/PGI (29. 03. 01) 161 user 11 sys 0:03 real Athlon 900 MHz That is, a G3 and Pentium-iii are similar at the same clock speed. The PGI compiler for pentium gives 30 percent, and modern PCs at 900 MHz outperform a G3-400 MHz by a factor of 3.3. Unless you have a FORTRAN compiler that exploits the new G4 architecture, I cannot see why a PowerPC should be faster than a Pentium. I love my Macintosh on my desk, but for doing computations.... -- +---------------------------------+-------------------------------------+ | Prof. Christoph van Wullen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universitat Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Strasse des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.De | +---------------------------------+-------------------------------------+ From chemistry-request@server.ccl.net Thu Apr 19 05:40:36 2001 Received: from frederik.pml.tno.nl ([134.221.122.10]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f3J9eaC32192 for ; Thu, 19 Apr 2001 05:40:36 -0400 Received: by frederik.pml.tno.nl; id LAA18173; Thu, 19 Apr 2001 11:30:56 +0200 Received: from unknown(134.203.134.74) by frederik.pml.tno.nl via smap (V5.5) id xma018166; Thu, 19 Apr 01 11:30:17 +0200 Received: by exchange.pml.tno.nl with Internet Mail Service (5.5.2653.19) id ; Thu, 19 Apr 2001 11:36:54 +0200 Message-ID: From: "Gurp, Ron van" To: "'chemistry@ccl.net'" Subject: Virtual screening software Date: Thu, 19 Apr 2001 11:36:53 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain Hello netters, Our laboratory is currently investigating the use of Virtual Screening (i.e. docking of combinatorial libraries onto a known protein site) to several of our research projects. I would like to ask if anybody can recommend affordable software to carry out virtual screening, as well as to generate in silico combinatorial libraries. Thank you in advance! Ron A. Rumley- Van Gurp, M.Sc. TNO Prins Maurits Laboratory Chemical Toxicology E-mail: rumley@pml.tno.nl From chemistry-request@server.ccl.net Thu Apr 19 08:09:46 2001 Received: from rzcomm1.rz.tu-bs.de ([134.169.9.107]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3JC9kI01353 for ; Thu, 19 Apr 2001 08:09:46 -0400 Received: from tu-bs.de (pc1.org-chem.nat.tu-bs.de [134.169.19.154]) by rzcomm1.rz.tu-bs.de (8.9.3 (PHNE_21697)/8.9.3) with ESMTP id OAA26811; Thu, 19 Apr 2001 14:09:42 +0200 (METDST) Message-ID: <3ADED54D.EB2459A4@tu-bs.de> Date: Thu, 19 Apr 2001 14:08:45 +0200 From: Joerg Grunenberg X-Mailer: Mozilla 4.7 [de] (WinNT; I) X-Accept-Language: de MIME-Version: 1.0 To: Christoph van =?iso-8859-1?Q?W=FCllen?= CC: Yubo Fan , chemistry@ccl.net Subject: CCL:Linux on PowerPC References: <3ADDE215.42AC6539@mail.chem.tamu.edu> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Christoph van Wüllen: > > >computers can run Linux OS. PowerPC processor is much more powerful than > >PC chips in scientific calculations, at least Apple's ads said so. My > >question is: Can G98 run on SuSe Linux-Apple combination? > > This depends on the quality of the compiler. My timings for a small > TURBOMOLE test suite are > > Mac/g77 (29. 08. 99) 532 user 37 sys 0:10 real G3 400 MHz > unibo13/g77 (22. 09. 99) 445 user 28 sys 0:41 real Piii 500 MHz > CvW/PGI (28. 09. 99) 320 user 16 sys 0:06 real Piii 500 MHz > Gadolinium (30. 03. 01) 178 user 29 sys 0:04 real Piii 850 MHz > Achilleus/PGI (29. 03. 01) 161 user 11 sys 0:03 real Athlon 900 MHz > > That is, a G3 and Pentium-iii are similar at the same clock speed. The PGI > compiler for pentium gives 30 percent, and modern PCs at 900 MHz outperform > a G3-400 MHz by a factor of 3.3. Unless you have a FORTRAN compiler that > exploits the new G4 architecture, I cannot see why a PowerPC should be faster > than a Pentium. I love my Macintosh on my desk, but for doing computations.... > > -- > +---------------------------------+-------------------------------------+ > | Prof. Christoph van Wullen | Tele-Phone (+49) (0)30 314 27870 | > | Technische Universitat Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | > | Strasse des 17. Juni 135 | eMail | > | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.De | > +---------------------------------+-------------------------------------+ Here are some more benchmarks pointing to a discrepancy between reality and advertisement: Processor SPECint95 SPECfp95 PowerPC G3(450 MHz) 21.4 13.8 PowerPC G4(450 MHz) 21.4 20.4 (" ...processing speed of a supercomputer..." ; www.apple.com) Athlon (1.0GHz) 42.0 29.4 Pentium III (1.0GHz) 46.8 32.2 Alpha (833 MHz)21264A 49.4 95.6 J. Grunenberg -- Dr. Jörg Grunenberg, Org. Chemie, Hagenring 30, 38106 Braunschweig email: Joerg.Grunenberg@tu-bs.de phone: +49 531 391 5252 URL: http://www.tu-bs.de/institute/org-chem/grunenberg/grunenberg.html From chemistry-request@server.ccl.net Thu Apr 19 18:25:08 2001 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3JMP7I04715 for ; Thu, 19 Apr 2001 18:25:07 -0400 Received: from gap.cco.caltech.edu (gap.cco.caltech.edu [131.215.139.43]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id SAA19644 for ; Thu, 19 Apr 2001 18:25:06 -0400 (EDT) Received: (from news@localhost) by gap.cco.caltech.edu (8.9.3/8.9.3) id PAA12790; Thu, 19 Apr 2001 15:22:34 -0700 (PDT) To: mlist-chemistry@nntp-server.caltech.edu Path: news From: Rick Muller Newsgroups: mlist.chemistry Subject: Electronic version of the G2 data set Date: Thu, 19 Apr 2001 15:20:14 -0700 Organization: Caltech Materials Simulations Center Lines: 12 Message-ID: <3ADF649E.7C02BB43@wag.caltech.edu> NNTP-Posting-Host: dhcp-26-202.wag.caltech.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 4.76 [en] (Win98; U) X-Accept-Language: en,pdf Does anyone know if there's an electronic version of the G2 dataset (experimental heats of formation, at least) available online? I'm interested in doing some fitting of DFT results to obtain heats of formation. Thanks in advance for any help you can offer. Rick -- Richard P. Muller, Ph.D. rpm@wag.caltech.edu http://www.wag.caltech.edu/home/rpm