From chemistry-request@ccl.net Sun Apr 11 15:04:25 2004 Received: from sas.asc.hpc.mil (sas.asc.hpc.mil [140.31.140.26]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3BK4PUn015386 for ; Sun, 11 Apr 2004 15:04:25 -0500 Received: from asc.hpc.mil (wk64.asc.hpc.mil [140.31.142.64]) by sas.asc.hpc.mil (8.12.11/8.12.11) with ESMTP id i3BK4kRu931110 for ; Sun, 11 Apr 2004 16:04:46 -0400 (EDT) Message-ID: <4079A4DD.3090202_at_asc.hpc.mil> Date: Sun, 11 Apr 2004 16:04:45 -0400 From: XIAOFENG FRANK DUAN Organization: CSC User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.2.1) Gecko/20030225 X-Accept-Language: en-us, zh-cn MIME-Version: 1.0 To: chemistry_at_ccl.net Subject: density difference Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=3.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, all Can someone advise: for a reaction: A + B --> C, how to get a density difference for (C - A - B) with Gaussian03 calculations? Thanks! -- Xiaofeng Frank Duan, Ph.D | Phone: 937-904-8307 Sr. Application Analyst | Fax: 937-255-2288 ASC MSRC | Email: duanx_at_asc.hpc.mil Wright-Patterson AFB | URL: www.asc.hpc.mil From chemistry-request@ccl.net Mon Apr 12 05:10:05 2004 Received: from mail.zrz.tu-berlin.de (mail.zrz.TU-Berlin.DE [130.149.4.15]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3CAA3cB017462 for ; Mon, 12 Apr 2004 05:10:04 -0500 Received: from localhost ([127.0.0.1] helo=mail.zrz.TU-Berlin.DE) by mail.zrz.tu-berlin.de with esmtp (exim-4.31) id 1BCyOY-0003OT-JQ; Mon, 12 Apr 2004 12:10:26 +0200 Received: from mail.zrz.TU-Berlin.DE ([130.149.4.15]) by mail.zrz.TU-Berlin.DE (MailMonitor for SMTP v1.2.2 ) ; Mon, 12 Apr 2004 12:10:25 +0200 (CEST) Received: from mailbox.tu-berlin.de ([130.149.4.18]) by mail.zrz.tu-berlin.de with esmtp (exim-4.31) id 1BCyOX-0003OH-LR; Mon, 12 Apr 2004 12:10:25 +0200 Received: from orbg-d9b80de4.pool.mediaways.net ([217.184.13.228]) by mailbox.tu-berlin.de with asmtp (exim-4.31) id 1BCyOW-0007dT-PY; Mon, 12 Apr 2004 12:10:25 +0200 Mime-Version: 1.0 X-Sender: chwu0531*at*mailbox.zrz.tu-berlin.de Message-Id: In-Reply-To: References: <3130b530f280.30f2803130b5*at*uni-bielefeld.de> Date: Mon, 12 Apr 2004 12:10:32 +0200 To: Gert von Helden From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:gaussian 03 on macintosh Cc: chemistry*at*ccl.net Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" X-Virus-Scanned: Sophos MailMonitor on mail.zrz.tu-berlin.de; Mon, 12 Apr 2004 12:10:25 +0200 X-Spam-Status: No, hits=4.6 required=7.5 tests=MY_BAD_DOT,NO_RDNS2, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS,RM_ft_Iso8859 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i3CAA5cB017466 > >I tried to compile it for 2 CPUs (using openMP). >That did not work and since I don't care, I gave >up quickly. My feeling is that after spending >some time, that would work as well. > The same is true if one compiles g03 on x86 boxes using the Intel Fortran compiler. However, deactivating OpenMP (and using the 'old' pedestrian fork() parallel stuff) still gives code that runs on multiple processors. +---------------------------------+----------------------------------+ | Prof. Christoph van W|llen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universitdt Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Stra_e des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen*at*TU-Berlin.De | +---------------------------------+----------------------------------+ --