From owner-nwchem-users@emsl.pnl.gov Wed Jun 27 10:00:35 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l5RH0Ype017253 for ; Wed, 27 Jun 2007 10:00:35 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l5RH0Yuk017252 for nwchem-users-outgoing-0915; Wed, 27 Jun 2007 10:00:34 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Possible-Spoof: True X-IronPort-AV: E=Sophos;i="4.16,467,1175497200"; d="scan'208";a="24106716" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Subject: RE: [NWCHEM] problem completing ccsd(t) Date: Wed, 27 Jun 2007 10:00:29 -0700 Message-ID: In-Reply-To: <638490.85711.qm@web52703.mail.re2.yahoo.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] problem completing ccsd(t) Thread-index: Ace427/Q9QtMJccLTCC3YYKFycW8EAAALpcw References: <638490.85711.qm@web52703.mail.re2.yahoo.com> From: "Kowalski, Karol" To: "kiran boggavarapu" , X-OriginalArrivalTime: 27 Jun 2007 17:00:32.0425 (UTC) FILETIME=[AC2C5190:01C7B8DC] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l5RH0X3d017249 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Kiran, Please change the "tilesize" setting. With tilesize equal 25 the local memory requirement (on each CPU) runs into 2GB (the code allocates locally files on the size of (tilesize**6)). Replacing "tilesize 25" by "tilesize 15" should help. Karol -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of kiran boggavarapu Sent: Wednesday, June 27, 2007 9:51 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] problem completing ccsd(t) Dear users, I am running mid size ccsd(t) open shell single point calculation (input attached). I am getting following errors. createfile: ga problem 1 --- part of my input looks like this CHARGE -1 GEOMETRY Al -0.977168 2.274889 1.401926 Al -0.977168 -0.374826 2.276333 Al -2.454988 0.371026 0.000000 Al -0.994397 -2.010679 0.000000 Al 1.417367 -1.575045 1.405435 Al -0.977168 -0.374826 -2.276333 Al 1.417367 -1.575045 -1.405435 Al 2.888230 0.334771 0.000000 Al 1.400989 2.682705 0.000000 Al -0.977168 2.274889 -1.401926 Al 1.412434 1.074916 2.275468 Al 1.412434 1.074916 -2.275468 Al 0.218799 0.343421 0.000000 O -1.622841 -3.746959 0.000000 O -2.942701 -3.599845 0.000000 END BASIS * library "Ahlrichs TZV" * library "Ahlrichs Polarization" END SCF uhf triplet MAXITER 200 END TCE CCSD(T) FREEZE CORE ATOMIC io ga_eaf TILESIZE 25 END TASK TCE ENERGY ---- I have used various various IO related options each one giving different errors. For example,'io eaf' gave the following sf_test failed 3 For IO scheme "I/O scheme : GA/EAF Replicated Algorithm" i got this " createfile: ga problem 1" --- The memory is 4 GB Memory Information ------------------ Available GA space size is 4499770158 doubles Available MA space size is 281202417 doubles -- Can anyone help to get this job done. thanks Kiran ________________________________________________________________________ ____________ Boardwalk for $500? In 2007? Ha! Play Monopoly Here and Now (it's updated for today's economy) at Yahoo! Games. http://get.games.yahoo.com/proddesc?gamekey=monopolyherenow