From owner-nwchem-users@emsl.pnl.gov Sat Dec 18 22:05:01 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id iBJ651Pg014345 for ; Sat, 18 Dec 2004 22:05:01 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id iBJ651tI014344 for nwchem-users-outgoing; Sat, 18 Dec 2004 22:05:01 -0800 (PST) Date: Sat, 18 Dec 2004 22:04:54 -0800 From: "Nieplocha, Jarek" Subject: Re: Running 1 nwchem job on multiple Mac OS X machines To: rkanters@richmond.edu Cc: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: text/plain; charset=iso-8859-1 Thread-Topic: Running 1 nwchem job on multiple Mac OS X machines Thread-Index: AcTlAb6iQCSGX4P/SuS7eY/Fh1a7agAjupz3 Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 19 Dec 2004 06:04:55.0781 (UTC) FILETIME=[A9AAC950:01C4E590] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id iBJ64uPg014341 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Rene, Did you try running GA test programs from GA 3.3 version? That should be the first step. Jarek (Sent from my wireless RIM Blackberry PDA) -----Original Message----- From: René Kanters To: Nieplocha, Jarek CC: nwchem-users@emsl.pnl.gov Sent: Sat Dec 18 05:01:49 2004 Subject: Re: Running 1 nwchem job on multiple Mac OS X machines Jarek, I think I may be using the wrong terms here. When I mentioned grid, I meant a set of Mac OS X computers (same type/model G5s) that have the same OS version installed, so it is wide-area distributed but homogenous. I think this is what Apple means when they use the term XGrid. As we discussed before XGrid and Appleseed's MacMPI implementation is not supporting all the methods yet that NWChem is using, so running it on XGrid is out of the question (for now, maybe when they come out with 10.4). So I still have hope that I should be able to get this to work. The question may be what is the appropriate version of MPI to use? I tried LAM/MPI 7.1.1, using the tcp connection method 'ssh -x'. As I emailed earlier, in that case I get 'armci_buf_to_index: bad pointed: 0' error messages. I am still initially trying to get this to work at home on two iMac G5s (1.8GHz each with 2GB of memory), before I try to do this at work with 5 dual G5s (on a colleague's system). Any idea what I may be doing wrong? Is there anybody out there who has tried to do this with Macs? Thanks, René On Dec 18, 2004, at 1:03 AM, Nieplocha, Jarek wrote: > Rene, > > If you are interested in running NWChem distributed over a grid > (wide-area distributed and heterogenous) environment, this is not > supported and probably never will. > > However, you should be able to use a cluster of Mac machines providing > that they have the same OS version installed, that you build and link > nwchem with an appropriate version of MPI, and that your cluster > allows standard tcp/ip socket based communication. > > Jarek > > > (Sent from my wireless RIM Blackberry PDA) >