From owner-chemistry@ccl.net Thu Jan 5 03:45:00 2006 From: "Grant Hill hilljg(-)cardiff.ac.uk" To: CCL Subject: CCL: Gaussian compile on SUSE 10.0 Message-Id: <-30427-060105033458-349-ein0qKRl9bt+84V4SySLVw%a%server.ccl.net> X-Original-From: Grant Hill Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Thu, 05 Jan 2006 08:34:44 +0000 Mime-Version: 1.0 Sent to CCL by: Grant Hill [hilljg=cardiff.ac.uk] > Sent to CCL by: Grzegorz Bakalarski [grzesb]_[biogeo.uw.edu.pl] > Hi, > > > I guess I know the problem... > > You need to look for errors (at least 2 or maybe 3) earlier in a compile log file. (snipped to save bandwidth) After I've probed further this is indeed correct and there are assembler error messages in the log file (I'll blame missing them earlier on holiday excesses). The Portland group have released version 6.1 of pgf77 and whilst I've managed to get a clean compile with it, I certainly haven't ran and checked enough of the test jobs to be completely sure that it's producing something usable. Hope this helps, Grant Hill From owner-chemistry@ccl.net Thu Jan 5 14:57:00 2006 From: "Joseph T Golab joseph.golab.**.innovene.com" To: CCL Subject: CCL: FOMMS 2006 Abstract Deadline -- 15-Jan-2006 Message-Id: <-30428-060105145339-21576-WHMdOwdiAMMuaDJQp+4Mzg**server.ccl.net> X-Original-From: "Joseph T Golab" Sent to CCL by: "Joseph T Golab" [joseph.golab[]innovene.com] We wish you all the best in the New Year the year of FOMMS 2006! We take this opportunity to remind you that the deadline for abstract submission is January 15. 3rd International Conference on the Foundations of Molecular Modeling and Simulation (FOMMS 2006), Semiahmoo Resort, Blaine, WA, USA, July 9th - 14th, 2006 >>> Deadline for abstract submission January 15th 2006 <<< The 3rd International Conference on the Foundations of Molecular Modeling and Simulation (FOMMS), will be held July 9th - 14th, 2006, at Semiahmoo Resort (www.semiahmoo.com), in Blaine, WA, USA. Like its predecessors (FOMMS 2000 and FOMMS 2003) FOMMS 2006 will be a scientific meeting balanced between the methods of quantum mechanics, atomistic simulation, mesoscale methods and beyond, with application areas in chemistry, biology, materials and their respective industries. FOMMS is the only focused conference that brings together such a broad modeling community and emphasizes integration from the most fundamental level (electronic structure) through atomistic to meso- and macro-scale modeling. Topics for the 2006 meeting are as follows: 1. Multiple Time Scale & Mesoscale Methods 2. Advances in Modeling & Simulation 3. Nanoscience & Nanotechnology 4. Biological Applications 5. Reaction Engineering 6. Educational Methods 7. Polymeric Materials 8. Future Vision Invited speakers who have confirmed their participation include: Mike Allen (U. Warwick), Jerry Bernholc (North Carolina State U.), Emily Carter (Princeton U.), Richard Catlow (Royal Institution), Thom Dunning (U. Illinois), Denis J. Evans (Australian National U.), Glenn H. Fredrickson (U. California - Santa Barbara), Shekhar Garde (Rensselaer Polytechnic U.), Carol Hall (North Carolina State U.), Warren Hehre (Wavefunction, Inc.), Shiaki Hyodo (Toyota Central R&D Laboratory), Gerhard Hummer (National Institutes of Health, USA)), Katsumi Kaneko (U. Chiba), Kurt Kremer (Max Planck Institute for Polymer Research, Mainz), Mark Matsen (U. Reading), Vijay Pande (Stanford U.), Mark Ratner (Northwestern U.), Randy Snurr (Northwestern U.), Patricia Sparrell (ExxonMobil), Philippe Ungerer (Institut Franais du Ptrole), Rutger van Santen - Technische Universiteit Eindhoven), and Greg Voth (U. Utah). Conference participants are encouraged to submit an abstract for presentation at the conference website, http://www.fomms.org. For additional information about the conference please visit our web site, or contact us directly at chair__fomms.org. Joe Golab (Innovene USA LLC) & Clare McCabe (Vanderbilt University) FOMMS 2006 Conference Chairs, chair__fomms.org Joe Golab/ joseph.golab__innovene.com/ Innovene, Lisle, Illinois From owner-chemistry@ccl.net Thu Jan 5 22:21:01 2006 From: "skpang:+:ctimail.com" To: CCL Subject: CCL: Windows-based free software for quantum chemical calculation Message-Id: <-30429-060105110254-21927-xYRX9frJVm2UE4C0As6OmQ%%server.ccl.net> X-Original-From: skpang++ctimail.com Date: Thu, 5 Jan 2006 23:05:40 +0800 (HKT) Sent to CCL by: skpang++ctimail.com Dear all, Are there any Windows-based free software for quantum chemical calculation? Regards, Patrick My e-mail address: skpang++ctimail.com