From chemistry-request@server.ccl.net Sat Jan 4 22:15:23 2003 Received: from mx3.ust.hk ([143.89.13.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h053Eq022107 for ; Sat, 4 Jan 2003 22:15:22 -0500 Received: from ust.hk (sqmail3.ust.hk [143.89.15.19]) by mx3.ust.hk (8.12.5/8.12.5) with SMTP id h053Ea8W010974 for ; Sun, 5 Jan 2003 11:14:37 +0800 (HKT) X-Authentication-Warning: mx3.ust.hk: Host sqmail3.ust.hk [143.89.15.19] claimed to be ust.hk Received: from 143.89.53.94 (SquirrelMail authenticated user chgy) by sqmail.ust.hk with HTTP; Sun, 5 Jan 2003 11:14:37 +0800 (HKT) Message-ID: <3128.143.89.53.94.1041736477.squirrel@sqmail.ust.hk> Date: Sun, 5 Jan 2003 11:14:37 +0800 (HKT) Subject: About Dalton From: "GAO Yi" To: X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.8) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear cclers, I encounter such a problem when I carry out the ECD calculations with the Dalton program. Would you kindly tell me how to solve it? Thanks. Best regards, Gao Yi The input is: **DALTON INPUT .RUN PROPERTIES **WAVE FUNCTIONS .HF **PROPERTIES .ECD *EXCITA .NEXCIT 20 *END OF INPUT The output is: ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ >>> Time used in ONEDRV is 13.02 seconds >>> Time used in OVERLA is 3.54 seconds DALTON needs to split a file more than 11 times. This is currently not supported --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Sat Jan 4 23:19:34 2003 Host name : CHZ282 Reason: Too many splittings of a file >>>> Total CPU time used in DALTON: 23 minutes 53 seconds >>>> Total wall time used in DALTON: 24 minutes 6 seconds QTRACE dump of internal trace stack ==================== level module ==================== 5 TWOLOP 4 TWOINT 3 HERINT 2 HERMIT 1 DALTON ==================== Linux has no obvious system traceback facility. From chemistry-request@server.ccl.net Sat Jan 4 02:36:49 2003 Received: from mail.shcnc.ac.cn ([202.127.16.28]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h047am013994 for ; Sat, 4 Jan 2003 02:36:48 -0500 Received: from pc26 ([202.127.19.207]) by mail.shcnc.ac.cn (8.12.1/8.12.1) with SMTP id h04Najkd015935 for ; Sat, 4 Jan 2003 15:36:45 -0800 (PST) Message-ID: <007201c2b3c4$82b754d0$cf137fca@pc26> Reply-To: "Rongjian Sa" From: "Rongjian Sa" To: Subject: How to analysis the TRAJECTORY file of CPMD Date: Sat, 4 Jan 2003 15:40:10 +0800 Organization: Shanghai Institute Materia Medica MIME-Version: 1.0 Content-Type: multipart/related; boundary="----=_NextPart_000_006E_01C2B407.90C2C710"; type="multipart/alternative" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 This is a multi-part message in MIME format. ------=_NextPart_000_006E_01C2B407.90C2C710 Content-Type: multipart/alternative; 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program gOpenMole and info about the program from: http://www.csc.fi/gopenmol/ Pete Gannett >>> "Rongjian Sa" 01/04/03 02:40AM >>> Dear Everyone: I want to know how to analysis the TRAJECTORY file of CPMD. And I wander if you can give me some advice on this scheme. From CPMD mail list, I have know there is a program that can convert the TRAJECTORY into other format. Then some other program such as the GopenMol can give a graphic result for it. So I want to know where I can find this program. And any help of you will be greatly appreciated! Thank you and happy new year! Sincerely yours, Rongjian From chemistry-request@server.ccl.net Sun Jan 5 16:06:13 2003 Received: from grumpy.usu.edu ([129.123.1.86]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h05L6D027985 for ; Sun, 5 Jan 2003 16:06:13 -0500 Received: from webmail.usu.edu ("port 1549"@webster.usu.edu [129.123.1.90]) by cc.usu.edu (PMDF V5.2-32 #39089) with ESMTP id <01KQVN0090A491YHAM@cc.usu.edu> for chemistry@ccl.net; Sun, 5 Jan 2003 14:06:07 MST Date: Sun, 05 Jan 2003 14:06:07 -0700 From: Alexandrova Subject: D7h symmetry point group Sender: Alexandrova To: chemistry@ccl.net Message-id: <3E18606D@webmail.usu.edu> MIME-version: 1.0 X-Mailer: WebMail (Hydra) SMTP v3.62 Content-type: text/plain; charset="ISO-8859-1" Content-transfer-encoding: 7bit X-WebMail-UserID: Alexandrova X-EXP32-SerialNo: 00002751 Dear colleagues, couldn't you help me to find the table of irreducible representations for D7h symmetry point group? Thank you very much Regards Anastassia Alexandrova PhD student Dr. Boldyrev's research group Department of Chemistry & Biochemistry Utah State University From chemistry-request@server.ccl.net Sun Jan 5 18:37:56 2003 Received: from jilau1.Colorado.EDU ([128.138.140.5]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h05Nbu030276 for ; Sun, 5 Jan 2003 18:37:56 -0500 Received: from colorado.edu (localhost [127.0.0.1]) by jilau1.Colorado.EDU (8.12.5/8.12.5/UnixOps+Hesiod) with ESMTP id h05NbrJJ212258; Sun, 5 Jan 2003 16:37:53 -0700 (MST) Message-ID: <3E18C1CB.1010203@colorado.edu> Date: Sun, 05 Jan 2003 16:37:47 -0700 From: The Matt Organization: JILA User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.3a) Gecko/20021212 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Alexandrova CC: chemistry@ccl.net Subject: Re: CCL:D7h symmetry point group References: <3E18606D@webmail.usu.edu> In-Reply-To: <3E18606D@webmail.usu.edu> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Alexandrova wrote: > Dear colleagues, > couldn't you help me to find the table of irreducible representations for D7h > symmetry point group? > Thank you very much > Regards > > Anastassia Alexandrova If I need character tables, I go here: http://www-theory.mpip-mainz.mpg.de/~gelessus/group.html They have many tables and other great applets and info. A direct link to the D7h point group is: http://www.mpip-mainz.mpg.de/cgi-bin/user/gelessus/group.cgi?group=607&option=4 -- "And isn't sanity really just a one-trick pony, anyway? I mean, all you get is one trick, rational thinking, but when you're good and crazy, ooh ooh ooh, the sky's the limit!" -- The Tick The Matt -- http://ucsub.colorado.edu/~thompsma/Home.html From chemistry-request@server.ccl.net Sun Jan 5 19:44:48 2003 Received: from pacific-carrier-annex.mit.edu ([18.7.21.83]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h060im031189 for ; Sun, 5 Jan 2003 19:44:48 -0500 Received: from grand-central-station.mit.edu (GRAND-CENTRAL-STATION.MIT.EDU [18.7.21.82]) by pacific-carrier-annex.mit.edu (8.9.2/8.9.2) with ESMTP id TAA27207 for ; Sun, 5 Jan 2003 19:44:48 -0500 (EST) Received: from melbourne-city-street.mit.edu (MELBOURNE-CITY-STREET.MIT.EDU [18.7.21.86]) by grand-central-station.mit.edu (8.9.2/8.9.2) with ESMTP id TAA14276 for ; Sun, 5 Jan 2003 19:42:32 -0500 (EST) Received: from biohazard-cafe.mit.edu (BIOHAZARD-CAFE.MIT.EDU [18.7.16.75]) by melbourne-city-street.mit.edu (8.9.2/8.9.2) with ESMTP id TAA06268 for ; Sun, 5 Jan 2003 19:42:32 -0500 (EST) Received: from localhost (damians@localhost) by biohazard-cafe.mit.edu (8.9.3) with ESMTP id TAA10047; Sun, 5 Jan 2003 19:42:32 -0500 (EST) Date: Sun, 5 Jan 2003 19:42:31 -0500 (EST) From: Damian A Scherlis Perel To: Subject: G98 in parallel in a dual Xeon Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, while attempting to run G98 in parallel (%nproc=2) in a dual Xeon the job stops with the message shmget failed.: Invalid argument And in the log file: Leave Link 1 at Sun Jan 5 19:20:29 2003, MaxMem= 0 cpu: 0.1 shmget failed. Any idea on what this means and how I may fix it? Thanks! Best regards, ------------------------ Damian Scherlis Department of Materials Science & Engineering Massachusetts Institute of Technology damians@mit.edu 617 253 6026