From wagenert@Mailer.Uni-Marburg.DE Thu Oct 24 06:31:43 1996 Received: from Mailer.Uni-Marburg.DE for wagenert@Mailer.Uni-Marburg.DE by www.ccl.net (8.8.0/950822.1) id FAA22374; Thu, 24 Oct 1996 05:36:19 -0400 (EDT) Received: by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA98726; Thu, 24 Oct 1996 11:36:08 +0200 From: wagenert@Mailer.Uni-Marburg.DE (Wagener Thomas) Message-Id: <9610240936.AA98726@Mailer.Uni-Marburg.DE> Subject: Compiling Gaussian on SGI PC/R10000 To: chemistry@www.ccl.net Date: Thu, 24 Oct 1996 11:36:08 +0200 (CES) X-Mailer: ELM [version 2.4 PL25] Content-Type: text Hello netters, has anyone succeeded in compiling GAUSSIAN94 on a SGI PowerChallenge with R10000 processors (uname -m gives IP25) under IRIX 6.2. I have been trying now for two weeks without success. Basically I have tried with GAUSSIAN94 level C.2 and the general PowerChallenge options using only the additional -r10000 flag. After some manipulation on the Makefile I have been able to get _some_ executables (without error messages from the compiler and only a few warnings) but they simply produce nonsense results. Any help is greatly appreciated (especially the sending of working Makefiles (-; ). I will summarize the answers if there is need. Thanks in advance, Thomas - "You are wrong! 2+2=5.8354! Please adjust your equipment accordingly." The Computer (your friend) ***************************************************************************** * Thomas Wagener * Tel: ++49-(0)6421-285561 * * FB Chemie * * * Phillips-Universitaet Marburg * Email: wagenert@mailer.uni-marburg.de * * * * * 35032 Marburg * * * Germany * * ***************************************************************************** From ccl@www.ccl.net Wed Oct 23 16:31:39 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id QAA18499; Wed, 23 Oct 1996 16:21:10 -0400 (EDT) Received: from po8.andrew.cmu.edu for mm6n+@andrew.cmu.edu by bedrock.ccl.net (8.8.0/950822.1) id QAA06684; Wed, 23 Oct 1996 16:21:04 -0400 (EDT) Received: (from postman@localhost) by po8.andrew.cmu.edu (8.7.5/8.7.3) id QAA13536 for chemistry@ccl.net; Wed, 23 Oct 1996 16:20:41 -0400 Received: via switchmail; Wed, 23 Oct 1996 16:20:40 -0400 (EDT) Received: from unix18.andrew.cmu.edu via qmail ID ; Wed, 23 Oct 1996 16:19:12 -0400 (EDT) Received: from unix18.andrew.cmu.edu via qmail ID ; Wed, 23 Oct 1996 16:19:11 -0400 (EDT) Received: from mms.4.60.Jun.27.1996.03.02.53.sun4.51.EzMail.2.0.CUILIB.3.45.SNAP.NOT.LINKED.unix18.andrew.cmu.edu.sun4m.54 via MS.5.6.unix18.andrew.cmu.edu.sun4_51; Wed, 23 Oct 1996 16:19:11 -0400 (EDT) Message-ID: Date: Wed, 23 Oct 1996 16:19:11 -0400 (EDT) From: Marcela Madrid To: chemistry@ccl.net Subject: CCL: Message Passing and Distributed Computing Workshop MESSAGE PASSING AND DISTRIBUTED COMPUTING WORKSHOP November 11-14, 1996 Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 ----------------------------------------------------------------------------- The Pittsburgh Supercomputing Center invites you to apply for our Message Passing and Distributed Computing Workshop to be held November 11-14, 1996. The purpose of this workshop is to familiarize researchers and programmers with the use of message passing to run parallel code on a cluster of homogeneous or heterogeneous machines. The goal is for a new user to successfully develop basic codes using message passing. There will be extensive talks and hands-on exercises on the Message Passing Interface (MPI). Participants must have prior experience with Fortran or C and with the UNIX operating system. Admission is free to the academic community. Interested corporate and government applicants should contact the PSC corporate liaison at (412) 268-4960 for information on attendance fees. Housing and travel are the responsibility of participants, but we will assist you in making reservations. Group rates on hotel accommodations are available on a first-come, first-served basis. To register, please complete and return the application form below by October 31, 1996 to: Workshop Application Committee ATTN: Dr. Marcela Madrid Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 You may also e-mail the form below to workshop@psc.edu or fax it to (412-268-5832). More information about PSC's educational and training efforts can be found at: http://www.psc.edu/general/education/education.html ***************************************************************************** MESSAGE PASSING AND DISTRIBUTED COMPUTING WORKSHOP Nov. 11-14, 1996 APPLICATION FORM Name:________________________________________________________________________ Department:__________________________________________________________________ Univ/Ind/Gov Affiliation:_______________________________________________________ Address:_____________________________________________________________________ _____________________________________________________________________________ Telephone:___________________________________________________________________ Electronic Mail Address:________________________________________________________ Social Security Number:__________________________ Citizenship:__________________ Are you a PSC User?____________________ If yes, username:_______________________ Academic Standing:_____________ F - Faculty UG - Undergraduate I - Industrial PD - Postdoctorate UR - University Research Staff GV - Government GS - Graduate Student UN - Univerisity Non-Research Staff O - Other: Would you like assistance with arranging hotel accommodations?__________________ Briefly describe your computing background (scalar, vector, parallel, platforms, languages) and research interests. _____________________________________________________________________________ _____________________________________________________________________________ From nila@solidmr.kun.nl Wed Oct 23 10:16:47 1996 Received: from wn1.sci.kun.nl for nila@solidmr.kun.nl by www.ccl.net (8.8.0/950822.1) id JAA15627; Wed, 23 Oct 1996 09:16:41 -0400 (EDT) Received: from bloch.solidmr.kun.nl by wn1.sci.kun.nl via bloch.solidmr.kun.nl [131.174.41.1] with SMTP for id PAA16609 (8.7.6/3.11); Wed, 23 Oct 1996 15:16:32 +0200 (MET DST) Received: from stern.solidmr.kun.nl by bloch.solidmr.kun.nl (SMI-8.6/SMI-SVR4) id PAA16617; Wed, 23 Oct 1996 15:16:30 +0200 Received: by stern.solidmr.kun.nl (SMI-8.6/SMI-SVR4) id PAA08747; Wed, 23 Oct 1996 15:16:30 +0200 Date: Wed, 23 Oct 1996 15:16:30 +0200 From: nila@solidmr.kun.nl (Niels van der Laag) Message-Id: <199610231316.PAA08747@stern.solidmr.kun.nl> To: chemistry@www.ccl.net Subject: Q: algorithm for eigenvalues X-Sun-Charset: US-ASCII Dear CCL-ers, I am looking for a algorithm, or a reference to it, which retrieves all eigenvalues (and preferebly also all the eigenvectors) of a hermitian complex band matrix. (I need the eigenvalues of a special Hamiltonian) Because I work with matrices with large dimensions, it should use its knowledge about its banded structure. The number of non-zero elements is large. Please mail to my personal mailaddress. Thanks in advance, Niels, +----------------------------------------------------------+ | Niels J. van der Laag | | Student Computational Chemistry | | Dept. of Physical Chemistry (Solid State NMR) | | University of Nijmegen | | Toernooiveld 1, NL-6525 ED Nijmegen, Netherlands | | phone: ++31-24-3653112 email: nila@solidmr.kun.nl | | nielsl@sci.kun.nl | +----------------------------------------------------------+ From ccl@www.ccl.net Fri Oct 25 08:32:09 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id IAA00579; Fri, 25 Oct 1996 08:19:30 -0400 (EDT) Received: from ns1.DKFZ-Heidelberg.de for tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de by bedrock.ccl.net (8.8.0/950822.1) id IAA07658; Fri, 25 Oct 1996 08:19:17 -0400 (EDT) Received: from mbp-sgi7.inet.dkfz-heidelberg.de (mbp-sgi7.inet.dkfz-heidelberg.de [193.174.48.96]) by ns1.DKFZ-Heidelberg.de (8.7.3/DKFZ-8.6.4) with ESMTP id OAA29449 for ; Fri, 25 Oct 1996 14:14:50 +0200 (MET DST) Received: (tajkhors@localhost) by mbp-sgi7.inet.dkfz-heidelberg.de (940816.SGI.8.6.9/DKFZ-8.6.4) id OAA11220 for chemistry@ccl.net; Fri, 25 Oct 1996 14:17:26 +0100 From: "Emadeddin Tajkhorshid" Message-Id: <9610251417.ZM11218@mbp-sgi7.inet.dkfz-heidelberg.de> Date: Fri, 25 Oct 1996 14:17:24 +0100 Reply-To: E.Tajkhorshid@DKFZ-Heidelberg.de X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@ccl.net (Computational Chemistry List) Subject: Quantom Chemical Molecular Dynamics Hi Netters I want to know if there is any program applying semiempirical and/or ab initio quantom chemical calculation in molecular dynamics simulation. Any related information and comments is highly appreciated. Thanx in advance. -- Emad ********************************************************************* E. Tajkhorshid German Cancer Research Center; DKFZ Tel: +49 6221 42 2339 Dept. Molecular Biophysics (0810) FAX: +49 6221 42 2333 P.O.Box 101949 Email: E.Tajkhorshid@DKFZ-Heidelberg.DE 69009 Heidelberg, FRG *********************************************************************** * A friend may well be reckoned a masterpiece of the nature (Emerson) * ***********************************************************************