From chemistry-request@ccl.net Thu Apr 8 03:32:17 2004 Received: from duras.rz-berlin.mpg.de (duras.RZ-Berlin.MPG.DE [141.14.130.154]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i388WGjR032705 for ; Thu, 8 Apr 2004 03:32:17 -0500 Received: from localhost (unknown [127.0.0.1]) by duras.rz-berlin.mpg.de (Postfix) with ESMTP id 1712EED1B4; Thu, 8 Apr 2004 10:32:22 +0200 (CEST) Received: from duras.rz-berlin.mpg.de ([127.0.0.1]) by localhost (duras [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 66388-02; Thu, 8 Apr 2004 10:32:19 +0200 (CEST) Received: from [141.14.151.188] (MacGvH.rz-berlin.mpg.de [141.14.151.188]) by duras.rz-berlin.mpg.de (Postfix) with ESMTP id 59326EBC19; Thu, 8 Apr 2004 10:32:19 +0200 (CEST) Mime-Version: 1.0 X-Sender: helden~at~imap.rz-berlin.mpg.de (Unverified) Message-Id: In-Reply-To: <3130b530f280.30f2803130b5~at~uni-bielefeld.de> References: <3130b530f280.30f2803130b5~at~uni-bielefeld.de> Date: Thu, 8 Apr 2004 10:32:20 +0200 To: Andreas Serr , chemistry~at~ccl.net From: Gert von Helden Subject: Re: CCL:gaussian 03 on macintosh Content-Type: text/plain; charset="us-ascii" ; format="flowed" X-Virus-Scanned: by amavisd-new (PP&B) at duras dear all, MacOSX is just another regular UNIX and one can compile the standard g03 source code on that machine (and optimize for the G5!). I did so and it runs very fast. On a typical DFT job, it is 2-3 times (yes, that much!) faster than on a Xeon (comparing a single 2 GHz Xeon CPU to a single 2 GHz G5 CPU). For visualization, I use mostly viewmol, an excellent program for looking at molecules, vibrations, orbitals.... Added advantage: its free. There are a couple of points to consider if you want to compile g03 on MacOSX: I used the IBM xlf compiler (8.1 beta). The final version of the compiler is available now, I am about to order that one. It order to compile, you need a UNIX filesystem partition on the disk where g03 is compiling, as hfs and hfs+ are not really case sensitive and in the preprocessor stage of the compilation (cpp), it needs to distinguish between xxxx.F and xxxx.f. The makefile is a hybrid of the rs6k.make and the linux makefile. I also added a few lines of fortran code and slightly modified some c source files (only on some files in the bsd subdir). Of course one has to keep in mind that the byteorder on a PowerPC is different from Intel and that, although the CPU is 64 bit, MacOSX is not (no support for 8 byte pointers). I also used the Apple BLAS (veclib). The resulting code runs very well, 16 GB scratchfiles are no problem (no need to segment into 2 GB chunks). Bigger scratchfiles do not work, I guess the reason are the 4 byte pointers. 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. Good luck, Gert At 16:53 +0200 7/4/04, Andreas Serr wrote: >Dear all, > >we are considering using Gaussian 03 on a Mac OS X >system. Has anybody experience in that field? In >particular: > >- G03M is not optimised for Mac G5 architecture, so >does it make sense to run it on G5 rather than on G4? > >- is GaussView M working fine with G5 computers? > >- does anyone have experience/benchmark tests for >Gaussian running on Mac (G5/G4/...) in comparison >with Gaussian on Intel Xeon-dual process. @ 2 GHz >(Linux system) > >Regards, >Andy > >andreas.serr~at~uni-bielefeld.de > > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >and send your message to: CHEMISTRY~at~ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST~at~ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your mail is bouncing from CCL.NET domain send it to the maintainer: >Jan Labanowski, jlabanow~at~nd.edu (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ -- ------------------------------------- Gert von Helden Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4-6 14195 Berlin tel.: +49-30-8413 5615 fax: +49-30-8413 5603