From owner-nwchem-users@emsl.pnl.gov Thu Aug 5 13:21:24 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 i75KLOKQ021360 for ; Thu, 5 Aug 2004 13:21:24 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i75KLOQc021359 for nwchem-users-outgoing; Thu, 5 Aug 2004 13:21:24 -0700 (PDT) Date: Thu, 05 Aug 2004 15:21:22 -0500 (CDT) From: Brian Barnes Subject: Re: CCSD(T) calculations and memory options In-reply-to: To: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII References: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk I have had trouble with anything but the smallest of coupled-cluster jobs in the TCE module of NWChem. on a RedHat 9, dual Athlon MP 2200 cluster, 1 gig RAM, 36 gig local scratch disk, running with 1 cpu on a dedicated node: aniline (C2v): ccsd(t)/cc-pvdz: could not complete due to memory limitations ccsd/cc-pvtz: could not complete due to file size limitations benzene (D6h - specified as D2h for abelian symm): ccsd/cc-pvtz: could not complete due to file fize limitatons I had similar problems with the non-TCE module coupled-cluster code, running out of GA memory to do transformations. any tips on how to get something such as the benzene ccsd/cc-pvtz calc to run on a machine of my specifications would be welcomed. I suppose I could run with many more nodes, or on a big shared memory machine, but my local copy of aces2 can complete all those calculations with 1 cpu, and it's something around fifteen times faster on CC jobs that both programs can complete. also, a bug: the TCE module's dipole keyword for CCSD(T) jobs returns the CCSD dipole, not CCSD(T). Brian Barnes Washington University in St. Louis