From chemistry-request@server.ccl.net Thu Oct 21 15:43:56 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA06740 for ; Thu, 21 Oct 1999 15:43:55 -0400 Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id VAA30907; Thu, 21 Oct 1999 21:36:15 +0200 From: Jochen Reply-To: jochen@pc1.uni-duesseldorf.de Organization: Heinrich-Heine-Universität To: Christoph.van.Wuellen@ruhr-uni-bochum.de, chemistry@ccl.net Subject: Re: CCL:Bug in g77 (2.95.1) compiler Date: Thu, 21 Oct 1999 21:29:59 +0200 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain References: <19991021103028.5824.qmail@sgi249.rz.ruhr-uni-bochum.de> In-Reply-To: <19991021103028.5824.qmail@sgi249.rz.ruhr-uni-bochum.de> MIME-Version: 1.0 Message-Id: <99102121361503.22977@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id PAA06741 On Don, 21 Okt 1999 Christoph.van.Wuellen@ruhr-uni-bochum.de wrote: >Unlike the previous one, compiling gradlib/ijdkl.f of the TURBOMOLE >system gives wrong results in basis set optimizations if compiled with -O2. >(-O0 works for both compilers). At first glance, I could not see any >programming error in ijdkl.f which breaks optimization. Well, bugs are usually not found at a first glance - esp. those that only lurk out when optimizing. These actually is a typicla point of compiler(optimizer) bugs as well - many commercial compilers do show up these or that bug if they are told to optimize hard. Of course there might be an optimizer bug in the gbe - but since this is a common backend of gcc, g++, g77, ... (java, chill, pascal, ... ), many of them are recognized readily. Have you reported the bug to the g77/GCC developers ? >I no not know if I have time to track down this bug, but perhaps it is a good >idea to be careful with the "New" compiler. Yep, I would suggest to be as careful as you should be with any new product. Have you actually tried the -O1 flag ? Have you tested wether the "dangerous" -f options can be accounted for the problem (there is a lsiting of some to be careful about in the gcc manual, IIRC). -- Jochen Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43.02.29, 40225 Düsseldorf, Germany phone 02118113681 fax 02118115195 -- www-public.rz.uni-duesseldorf.de/~jochen Jochen@Uni-Duesseldorf.de -- Jochen.Kuepper@FernUni-Hagen.de -- Kuepper@ACM.org From chemistry-request@server.ccl.net Thu Oct 21 17:45:44 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA07548 for ; Thu, 21 Oct 1999 17:45:43 -0400 Received: from marcos.networkcs.com (marcos.networkcs.com [137.66.16.1]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id RAA24382 for ; Thu, 21 Oct 1999 17:38:04 -0400 (EDT) Received: from us.networkcs.com (us.networkcs.com [137.66.11.15]) by marcos.networkcs.com (8.9.0.Beta5/8.9.0.Beta5) with ESMTP id QAA04944 for ; Thu, 21 Oct 1999 16:38:07 -0500 (CDT) Received: (from rbw@localhost) by us.networkcs.com (8.9.2/8.8.7) id QAA49375 for CHEMISTRY@ccl.net; Thu, 21 Oct 1999 16:38:06 -0500 (CDT) Date: Thu, 21 Oct 1999 16:38:06 -0500 (CDT) From: Richard Walsh Message-Id: <199910212138.QAA49375@us.networkcs.com> To: CHEMISTRY@ccl.net Subject: Spartan and MM3 input file format descriptions ... Greetings, Where can I find these input file format descriptions on-line? I looked at WaveFunction's web site and did not find anything on file formats for Spartan. A brief search for MM3 also turned up nothing. Thanks for any suggestions in advance, Richard Walsh #--------------------------------------------------- # # Richard Walsh # Project Manager and Chemistry Applications Support, # Customer Support Group, # Network Computing Services, Inc. (NetworkCS) # VOX: 612-337-3467 # FAX: 612-337-3400 # EMAIL: rbw@networkcs.com # #--------------------------------------------------- # "What you can do, or dream you can, begin it; # Boldness has genius, power, and magic in it." # -Goethe #--------------------------------------------------- From chemistry-request@server.ccl.net Fri Oct 22 03:52:14 1999 Received: from mail.upjs.sk (root@mail.upjs.sk [158.197.16.41]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA10667 for ; Fri, 22 Oct 1999 03:52:09 -0400 Received: from kosice.upjs.sk ([158.197.42.91]) by mail.upjs.sk (8.9.1/8.9.1) with ESMTP id HAA17919 for ; Fri, 22 Oct 1999 07:36:28 +0200 Message-ID: <3810BE13.316F41E0@kosice.upjs.sk> Date: Fri, 22 Oct 1999 21:42:11 +0200 From: Marcel Torok X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en,sk MIME-Version: 1.0 To: CCL Subject: G94W/NT problem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleagues, I would like to ask you for help with G94W running under WinNT 4.0 (Czech Edition). While under Win98 (Czech Edition) G94W run without problems, now (under NT) after starting job program crash with message ("Couldn`t connect to executable C:\G94W\L1.EXE ! LINK started but unable to communicate.") We tried to change international settings from Slovak to English(USA), but without success. Did somebody solve same problem? Marcel Torok ---------------------------------------------------------------------- Marcel Torok Dept. of Organic Chemistry Moyzesova 11 Faculty of Science 041 54 Kosice P. J. Safarik University Slovakia E-mail: mtorok@kosice.upjs.sk fax: +421-95-6222124 From chemistry-request@server.ccl.net Fri Oct 22 05:16:42 1999 Received: from ecstasy.ksu.ru (ecstasy.ksu.ru [193.232.252.41]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA11139 for ; Fri, 22 Oct 1999 05:16:37 -0400 X-Pass-Through: Kazan State University network Received: from chem-54.ksu.ru (chem-54.ksu.ru [194.85.240.130]) by ecstasy.ksu.ru (8.9.3/8.9.3) with ESMTP id MAA10715 for ; Fri, 22 Oct 1999 12:58:17 +0400 (MSD) Date: Fri, 22 Oct 1999 12:58:14 +0400 From: gshamov X-Mailer: The Bat! (v1.34a) UNREG / CD5BF9353B3B7091 Reply-To: gshamov Organization: ksu X-Priority: 3 (Normal) Message-ID: <13540.991022@ksu.ru> To: chemistry Subject: Porting GAMESS to Win32 platform- how to? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello CCLers, Does anyone have experience in porting GAMESS-US to Windows? Unfortunately, M.W.Schmidt won'nt to port this cool wonderful up-and-coming GAMESS to Windows for some (sentimental 'MS-Suxx'?) reasons. The problem is that new releases of this wonderful program are parallel only. And Windows and UNIX IPCs are different. I have compiled '*MPI'-version EXEcutable with Windows MPI library (WMPI). It works, but behaves a little buggy, and i'm unhappy with it. Does anyone tryed to port '*DDI' version of GAMESS, i.e. are there Windows-ported ddisock.c and ddikick.c ? Or may be there is a way to wipe out 'parallelization' >from MWSchmidt's code and compile a single-process 'GAMESS-Lite' ? Any suggestions will be gratefully acknowleged . Best regards, Grigori A. Shamov Dept. Org Chemistry of Kazan State University mailto:grigori.shamov@ksu.ru From chemistry-request@server.ccl.net Fri Oct 22 05:55:59 1999 Received: from org.chem.msu.su (org.chem.msu.su [158.250.32.94]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA11302 for ; Fri, 22 Oct 1999 05:55:56 -0400 Received: from localhost (serge@localhost) by org.chem.msu.su (8.9.3/8.9.3) with ESMTP id NAA31459; Fri, 22 Oct 1999 13:45:40 +0400 (MSD) Date: Fri, 22 Oct 1999 13:45:40 +0400 (MSD) From: Serge Pissarev To: gshamov cc: Computational Chemistry List Subject: Re: CCL:Porting GAMESS to Win32 platform- how to? In-Reply-To: <13540.991022@ksu.ru> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Grigori! Look PC-GAMESS at: http://classic.chem.msu.su/ You may download the EXEcutables you may be happy with :)) So am I And contact the author, Alex Granovsky: gran@classic.chem.msu.su Serge A. Pissarev QSAR and Computational Chemistry Group, Chair of Organic Chemistry Chemistry Department of Moscow State University. Email: serge@qsar.chem.msu.su WWW : http://org.chem.msu.su/~serge On Fri, 22 Oct 1999, gshamov wrote: > Hello CCLers, > > Does anyone have experience in porting GAMESS-US to Windows? > Unfortunately, M.W.Schmidt won'nt to port this cool wonderful up-and-coming > GAMESS to Windows for some (sentimental 'MS-Suxx'?) reasons. > The problem is that new releases of this wonderful program are > parallel only. And Windows and UNIX IPCs are different. I have > compiled '*MPI'-version EXEcutable with Windows MPI library (WMPI). It works, but behaves a > little buggy, and i'm unhappy with it. Does anyone tryed to port '*DDI' > version of GAMESS, i.e. are there Windows-ported ddisock.c and > ddikick.c ? Or may be there is a way to wipe out 'parallelization' > >from MWSchmidt's code and compile a single-process 'GAMESS-Lite' ? > > Any suggestions will be gratefully acknowleged . > > > Best regards, > Grigori A. Shamov > Dept. Org Chemistry of > Kazan State University mailto:grigori.shamov@ksu.ru From chemistry-request@server.ccl.net Fri Oct 22 09:28:34 1999 Received: from surf.phys.dal.ca (SURF.Phys.Dal.Ca [129.173.21.147]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA12889 for ; Fri, 22 Oct 1999 09:28:33 -0400 Received: from surf (LOCALHOST [127.0.0.1]) by surf.phys.dal.ca (AIX4.2/UCB 8.7/8.7) with SMTP id KAA16860 for ; Fri, 22 Oct 1999 10:20:31 -0500 (CDT) Sender: wang@surf.phys.dal.ca Message-ID: <381080BF.167E@is.dal.ca> Date: Fri, 22 Oct 1999 10:20:31 -0500 From: Richard Wang Organization: Dept. of Physics, Dalhousie Univ. X-Mailer: Mozilla 3.0Gold (X11; U; AIX 2) MIME-Version: 1.0 To: chemistry@ccl.net Subject: 1 electron ECP and basis set of Ag and Au for Gaussian needed Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi CCLers, I want to use 1 electron ECP and basis set of Ag/Au for the unimportant surface part, which does not directly interact with adsorbates. I'll appreciate anyone, who gives me such information. Have a nice weekend, Richard Wang From chemistry-request@server.ccl.net Fri Oct 22 09:30:33 1999 Received: from classic.chem.msu.su (classic.chem.msu.su [158.250.32.143]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA12913 for ; Fri, 22 Oct 1999 09:30:26 -0400 From: gran@classic.chem.msu.su Received: from localhost ( [127.0.0.1] ) by classic.chem.msu.su (Hethmon Brothers Smtpd) ; Fri, 22 Oct 1999 17:21:17 MSK-3MSD-4,3,5,0,7200,10,5,0,10800 Message-Id: <199909221721.1729523.7@classic.chem.msu.su> Date: Fri, 22 Oct 1999 17:21:14 +0400 To: gshamov In-Reply-To: <13540.991022@ksu.ru> Cc: CCL Subject: Re: CCL:Porting GAMESS to Win32 platform- how to? X-Mailer: MR/2 Internet Cruiser Edition for OS/2 v1.60 b60 (Unregistered) Dear Grigory, You can freely download the parallel PC GAMESS versions as well as the instructions required from the PC GAMESS download www pages: http://classic.chem.msu.su/gran/gamess/download.html http://quantum-2.chem.msu.ru/gran/gamess/download.html Best regards, Alex A. Granovsky, the PC GAMESS project, MSU. From chemistry-request@server.ccl.net Fri Oct 22 03:05:41 1999 Received: from hydra.chem.rug.nl (hydra.chem.rug.nl [129.125.35.229]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA10484 for ; Fri, 22 Oct 1999 03:05:41 -0400 Received: from [129.125.7.13] (theochem1.chem.rug.nl [129.125.7.13]) by hydra.chem.rug.nl (AIX4.2/UCB 8.7/8.7) with ESMTP id JAA17462; Fri, 22 Oct 1999 09:01:46 +0200 (MET DST) X-Sender: swart@hydra.chem.rug.nl Message-Id: In-Reply-To: References: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 22 Oct 1999 08:58:55 +0200 To: Hua-Jun Fan From: Marcel Swart Subject: Re: CCL:ECPs for Br >Dr. Swart, > >In you reply to Jen about ECP for Br, you mentioned that some ECP uses >r-squared form. Is that particularly bad thing or good thing? If you have >time, could you please shed some light on this for me? Thanks for >your hlep. > >Best regards! > >Huajun Dear Huajun, this difference between the nodeless and r-powered ECP's is not important, provided that the parameter determination is well done. With the nodeless ECP's there could be a difference between ECP and all-electron calculations, but this is just in absolute energies. Since we are interested only in relative energies (i.e. wrt. the atoms separated at infinity or so) or molecular properties, where this difference does not show up, it doesn't matter. Like I said before, nodeless or non-nodeless is not the issue, the quality of the ECP parameters are. For Br and I (and other heavy atoms), I would recommend the Stuttgart ECP's. Best wishes, Marcel. ========================================= drs. Marcel Swart Theoretical Chemistry (MSC) Molecular Dynamics (GBB) Rijksuniversiteit Groningen Chemistry Department Nijenborgh 4 9747 AG Groningen The Netherlands tel : +31 - (0)50 - 3634377 fax : +31 - (0)50 - 3634441 E-mail : m.swart@chem.rug.nl WWW: http://hydra.chem.rug.nl/~swart/ ========================================= From chemistry-request@server.ccl.net Fri Oct 22 11:42:54 1999 Received: from helix.nih.gov (helix.nih.gov [128.231.2.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA13629 for ; Fri, 22 Oct 1999 11:42:53 -0400 Received: (from mn1@localhost) by helix.nih.gov (8.9.1a/8.9.1) id LAA5131481; Fri, 22 Oct 1999 11:35:05 -0400 (EDT) Date: Fri, 22 Oct 1999 11:35:04 -0400 From: "M. Nicklaus" To: CHEMISTRY@ccl.net cc: "Dr.PeterBurger" , "M. Nicklaus" Subject: Re: CCL:Beowulf+Chemistry web site In-Reply-To: <199910151904.VAA04904@rzusgi.unizh.ch> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 15 Oct 1999, Dr. Peter Burger wrote: > > Unfortunately, Athlons (700 MHz AMD Athlon has just been released) is > > even faster than G4: > > What do you mean by unfortunately - it's nice that they are so fast!! > > Nevertheless has someone achieved to produce a handtuned dgemm version for > the Athlon? Just like GOTO's dgemm version for the Alpha 21164? Just FYI, Kazushige Goto has recently released a version of his DGEMM for Alpha 21264 (EV6). From his 01 Oct 1999 posting on axp-linux-perf@mit.edu: <<<< I release optimized Matrix-Matrix Multiply routines(GEMM) for EV5, EV6. 1. GEMM for EV6 This routine is optimized for 21264(EV6). You can get 85% to 90% performance of theoretical value. If you use 677MHz machine, you may get "GFlops World". [8 tables with benchmarks omitted] 3. Distribution based on GPL2. 4. source please see at ftp://www.netstat.ne.jp/pub/Linux/Linux-Alpha-JP/BLAS libgemm_ev5-991001.tar.gz : for EV5 libgemm_ev6-991001.tar.gz : for EV6 P.S. CGEMM/ZGEMM routines are not well optimized yet. If you find any problems, please let me know. ----- goto@statabo.rim.or.jp >>>> Marc ------------------------------------------------------------------------ Marc C. Nicklaus National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 37 Convent Dr, MSC 4255 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 USA http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm Laboratory of Medicinal Chemistry, National Cancer Institute ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Fri Oct 22 13:56:08 1999 Received: from pluto.qc.ag-berlin.mpg.de (pluto.QC.AG-Berlin.MPG.DE [141.20.74.10]) by server.ccl.net (8.8.7/8.8.7) with SMTP id NAA14181 for ; Fri, 22 Oct 1999 13:56:07 -0400 Received: from pluto.QC.AG-Berlin.MPG.DE by pluto.qc.ag-berlin.mpg.de (AIX 3.2/UCB 5.64/4.03) id AA13991; Fri, 22 Oct 1999 19:48:16 +0200 Sender: rew@qc.ag-berlin.mpg.de Message-Id: <3810A35F.41C6@qc.ag-berlin.mpg.de> Date: Fri, 22 Oct 1999 19:48:15 +0200 From: Rene Windiks Organization: Humboldt University Berlin X-Mailer: Mozilla 3.0 (X11; I; AIX 2) Mime-Version: 1.0 To: CHEMISTRY@ccl.net Subject: band structure of spin polarized systems Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, I would appreciate any info on complete & free packages to do spin polarized (unrestricted) one-electron band structure calculations using the Hubbard model or the tight-binding approach. Apology if question is well documented. Please send all answers to rew@qc.ag-berlin.mpg.de. Thank you very much. Rene Windiks -- __________________________________________________________ Mailing address: Rene Windiks Chemical Institute Quantum Chemistry Group Humboldt University Berlin Jaegerstr. 10/11 D-10117 Berlin Germany Tel. +(49)30-20192-306 Fax. +(49)30-20192-302 e-mail: rew@qc.ag-berlin.mpg.de WWW: http://www.chemie.hu-berlin.de/sonst/agqc/agsauer.html ___________________________________________________________ From chemistry-request@server.ccl.net Fri Oct 22 15:01:11 1999 Received: from thalia.fm.intel.com (thalia.fm.intel.com [132.233.247.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA14462 for ; Fri, 22 Oct 1999 15:01:10 -0400 Received: from fmsmsx26.fm.intel.com (fmsmsx26.fm.intel.com [132.233.42.26]) by thalia.fm.intel.com (8.9.1a+p1/8.9.1/d: relay.m4,v 1.10 1999/10/20 18:19:05 spurcell Exp $) with ESMTP id OAA03519 for ; Fri, 22 Oct 1999 14:53:36 GMT Received: by fmsmsx26.fm.intel.com with Internet Mail Service (5.5.2448.0) id ; Fri, 22 Oct 1999 11:53:05 -0700 Message-ID: From: "Mattson, Timothy G" To: CCL Subject: PC-Gamess at SC99 Date: Fri, 22 Oct 1999 11:53:04 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2448.0) Content-Type: text/plain; charset="iso-8859-1" Hello, I am happy to report that Alex A. Granovsky -- one of the research scientists responsible for PC GAMESS -- will be visiting the U.S. later this fall. During this visit, he will attend SC99 in Portland Oregon. Since many chemists attend SC99, I wanted to setup a time and place where people can meet with Alex and talk to him about PC GAMESS. To this end, I've organized a Birds of a Feather session at SC99 about PC GAMESS. It will be held on Thursday, November 18 at 5 PM in Room C125 at the Portland Convention Center. Alex will give a talk about PC GAMESS, but the format will be informal with lots of time for questions. If you have any questions about this BOF or Alex's visit to the U.S., send me email (tgmattso@ichips.intel.com) or give me a call at 503-696-3554. --Tim Mattson Intel Corp. Parallel Algorithms Laboratory P.S. Here is a title and abstract for the talk Alex will give at the BOF. Title: The PC GAMESS project at MSU. An abstract: The historical overview of the PC GAMESS (PCG)-related activity at MSU will be given first, as well as the main directions of the current and future works. Then, we'll discuss briefly several quantum chemical problems of interests today as the examples of the possibilities offered by the PCG. Finaly, various PCG performance-related topics will be considered as well. From chemistry-request@server.ccl.net Fri Oct 22 16:04:42 1999 Received: from theory6.chem.pitt.edu (theory6.chem.pitt.edu [136.142.109.81]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA14908 for ; Fri, 22 Oct 1999 16:04:42 -0400 Received: from localhost (fer@localhost) by theory6.chem.pitt.edu (AIX4.2/UCB 8.7/8.7) with ESMTP id PAA35258 for ; Fri, 22 Oct 1999 15:57:29 -0400 (EDT) Date: Fri, 22 Oct 1999 15:57:29 -0400 (EDT) From: Fernando Vila To: Computational Chemistry List Subject: TVect on Gaussian 98. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello everybody, We have been trying to use the Opt=(EF,TVect=...) option on Gaussian 98 without success. I have used this option before and I'm surprised that it doesn't work anymore on G98 (I have tried with both Rev A4 and A7). This option is still documented in the manual, so I suspect that something has to be wrong. Any comments are welcome. Here is the error message we get: ********************************************** Gaussian 98: IBM-RS6000-G98RevA.7 11-Apr-1999 22-Oct-1999 ********************************************** %Mem=20000000 %Chk=w2.chk ---------------------------------------------------------------------- #P HF/3-21G Guess=(Read) Geom=(Check) SCF=(Tight) # Opt=(EF,TS,ReadFC, TVect=1,Small) ---------------------------------------------------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. ) # OPT=(EF,TS,READFC,TVECT=1,SMALL) ' Last state="OPT2" TCursr= 9009 LCursr= 70 Error termination via Lnk1e in /usr/local/g98/l1.exe. Job cpu time: 0 days 0 hours 0 minutes .4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 5 Scr= 1 Best regards, Fer.. ******************************************************************************* Fernando D. Vila Department of Chemistry Voice (412)624-8694 University of Pittsburgh Fax (412)624-8552 Box 90 Chevron Science Center E-mail fer@theory6.chem.pitt.edu Pittsburgh, PA 15260, USA WWW http://www.pitt.edu/~fer *******************************************************************************