From sp@gtt-ixs.lth.rwth-aachen.de Thu Jul 2 08:01:30 1998 Received: from gttserv.lth.rwth-aachen.de (root@gttserv.lth.RWTH-Aachen.DE [134.130.64.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA29811 Thu, 2 Jul 1998 08:01:29 -0400 (EDT) Received: from gtt-ixs.lth.rwth-aachen.de (root@gtt-ixs.lth.RWTH-Aachen.DE [137.226.63.2]) by gttserv.lth.rwth-aachen.de (8.8.8/8.8.8) with ESMTP id NAA27780 for ; Thu, 2 Jul 1998 13:07:01 +0200 Received: (from sp@localhost) by gtt-ixs.lth.rwth-aachen.de (8.8.8/8.8.8) id OAA09510; Thu, 2 Jul 1998 14:01:53 +0200 Date: Thu, 2 Jul 1998 14:01:52 +0200 (MEST) From: X-Sender: sp@gtt-ixs.lth.rwth-aachen.de To: CHEMISTRY@www.ccl.net Subject: Re: CCL:Summary: Fortran compiler in Linux Box In-Reply-To: <199806301903.PAA16352@mail.med.upenn.edu> Message-ID: Priority: normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 30 Jun 1998, Gustavo A. Mercier Jr wrote: > My first recommendation would be to go with another hardware platform > if you have any possibility. Hum, there are a number of good Fortran compilers for Linux out there, check for instance the the "Linux Fortran Information page" at http://studbolt.physast.uga.edu/templon/fortran.html I've been using f2c/gcc and g77 under Linux for a long time now, mainly for our computational thermochemistry library ChemApp (see web page mentioned in my footer). I'm running tests on Linux and a dozen other platforms very often, and have never had any problems under Linux. g77 is of course not the fastest compiler out there and probably won't generate the fastest code, but it's free. There are several commercial compilers available which for sure generate faster code, if you need that. > Nevertheless, if you absolutely need to stick with PC, microsoft are selling > a digital-made fortran 90 compiler for windows. > (I really hate recommending a windows product, but I think it's the > best pentium fortran compiler there is.) I have no experience with the new Digital compiler, but the old PowerStation one wasn't exactly known to be bug-free :-) All the best, Stephan -- Stephan Petersen sp@gtt.lth.rwth-aachen.de >-=-=-=- Visit GTT's Technical Thermochemistry Web Page at =-=-=-=-< >-=-=-=- http://gttserv.lth.rwth-aachen.de/~sp/tt/ =-=-=-=-< From gsastre@itq.upv.es Thu Jul 2 09:55:35 1998 Received: from vega.upv.es (vega.cc.upv.es [158.42.4.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA00994 Thu, 2 Jul 1998 09:55:26 -0400 (EDT) Received: from pleione.cc.upv.es (gsastre@itq.upv.es) by vega.upv.es (8.8.4/8.7.3) with ESMTP id PAA28708 for ; Thu, 2 Jul 1998 15:55:22 +0200 (METDST) Received: (from gsastre@localhost) by pleione.cc.upv.es (8.8.4/8.7.3) id JAA29926 for CHEMISTRY@www.ccl.net; Thu, 2 Jul 1998 09:55:21 -0400 (EDT) From: German Sastre Navarro Message-Id: <199807021355.JAA29926@pleione.cc.upv.es> Subject: G94, AIM problem To: CHEMISTRY@www.ccl.net (computational chemistry) Date: Thu, 2 Jul 1998 09:55:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit hi, I'm trying to get a charge analysis based on the Bader's AIM approach and I'm getting the following error message in GAUSSIAN94 which I put below together with the input card and relevant parameters of the calculation. # b3lyp 6-31g** scf=(restart) aim density=current ... ... ... MxBpIt=10, SBpMax= 2.0, NGrd=20, LookUp=100, NTrig=20, GueDis=0.1E-05, HowFar= 5.0, PraInf=20.0, RScale= 2.0, NInCho= 7, RtFSec=20.0, TolerR=0.1E-09, NInGrd=20, EpsInt=0.20E-03, EpsSfF= 6.0, NStRK=20, MItLoc=6, ITlLoc= 9, IDcInt=10, IPrLoc=0. ... ... ... ... 12 attractors - 11 bond point(s) + 0 ring point(s) - 0 cage point(s) = 1 TOO MANY INTERVAL SUBDIVISIONS Error termination via Lnk1e in /progs/g94/l609.exe. Job cpu time: 0 days 0 hours 50 minutes 46.6 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 2 Scr= 1 Any suggestion how to circumvent this problem? Cheers German \|/ (o o) ------------------------------------------oOO-(_)-OOo----------------------- German Sastre URL: http://www.ri.ac.uk/DFRL/G.Sastre Instituto de Tecnologia Quimica e-mail: gsastre@itq.upv.es Universidad Politecnica de Valencia Phone: +34 (9)6-387-7803 Av. Los Naranjos s/n. 46022 Valencia (Spain) Fax: +34 (9)6-387-7809 ---------------------------------------------------------------------------- oo0 0oo From smb@smb.chem.niu.edu Thu Jul 2 15:55:36 1998 Received: from cz2.chem.niu.edu (cz2.chem.niu.edu [131.156.9.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id PAA04275 Thu, 2 Jul 1998 15:55:35 -0400 (EDT) Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/920502.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA25812; Thu, 2 Jul 98 14:08:11 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA23343; Thu, 2 Jul 98 15:05:23 -0500 Received: from smb by smb.chem.niu.edu via SMTP (940816.SGI.8.6.9/940406.SGI) for id OAA27770; Thu, 2 Jul 1998 14:36:21 -0500 Sender: smb@smb.chem.niu.edu Message-Id: <359BE12F.3F54@smb.chem.niu.edu> Date: Thu, 02 Jul 1998 14:36:16 -0500 From: Steven Bachrach X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP12) Mime-Version: 1.0 To: computational chemistry list Subject: Electronic Computational Chemistry Conference (ECCC-5) Preannouncement Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The Fifth Electronic Computational Chemistry Conference (ECCC-5) will be held >from November 2-30, 1998 on the internet. This will again be a web-only event, featuring contributed articles and posters covering any and all areas of computational chemistry. Discussions of these presentations will be handled through a web-form mechanism. Last year, ECCC-4 attracted over 60 articles and well over 600 participants! The proceedings of ECCC-5 will again be published in the Internet Journal of Chemistry (www.ijc.com), a fully-featured electronic journal allowing authors a seamless mechanism for presenting and publishing their ECCC5 contributions. Complete information on ECCC5 will be available near the end of this month. I welcome any suggestions or comments you may have on this upcoming event. As always, ECCC-5 will have NO registration fees of any kind. I encourage all computational chemists to particpate in this very exciting and informative conference. Steve Bachrach, on behalf of the ECCC% organizing committee -- Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From physplmp@showme.missouri.edu Thu Jul 2 16:20:58 1998 Received: from mail.missouri.edu (mail.missouri.edu [128.206.2.169]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA04454 Thu, 2 Jul 1998 16:20:58 -0400 (EDT) Received: from [128.206.115.99] ([128.206.115.99]) by mail.missouri.edu (8.9.0/8.9.0) with ESMTP id PAA132264 for ; Thu, 2 Jul 1998 15:20:51 -0500 X-Sender: physplmp@pop.missouri.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 2 Jul 1998 15:25:04 -0500 To: CHEMISTRY@www.ccl.net From: "Patricia L. Moore Plummer" Subject: Problem with G2 restart in G94 On attempting a restart that crashed after running out of disk space,Gaussian attempts to start the next job step (QCISD(T,E$T)/6311G(d,p)) after reading the geometry from the checkpoint file ; it then tries to read the initial guess from the checkpoint file--at that point it prints Logic error in ReDoC1: IndI= 62, but NBasI= 66 Error termination via Lnk1e etc... Does any one have any suggestions or work-arounds? Thanks in advance, Pat Plummer From desingh@syr.edu Thu Jul 2 18:23:46 1998 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.1.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA05542 Thu, 2 Jul 1998 18:23:45 -0400 (EDT) Received: from curie (curie.syr.edu [128.230.59.23]) by mailbox.syr.edu (8.9.0/8.9.0) with SMTP id SAA28963 for ; Thu, 2 Jul 1998 18:23:47 -0400 (EDT) Sender: desingh@mailbox.syr.edu Message-ID: <359C0EBC.2847@syr.edu> Date: Thu, 02 Jul 1998 15:50:36 -0700 From: Deepak Singh Organization: Dept. of Chemistry, Syracuse University X-Mailer: Mozilla 3.01SC-SGI (X11; I; IRIX64 6.2 IP28) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Global minimum Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi folks, Is anyone aware of any program via which one can obtain the global minimum for a set of rotamers? Regards Deepak -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-104 Scitech Syracuse URL : http://web.syr.edu/~desingh NY 13244 ......there is no dark side of the moon **********************************************************************