From owner-nwchem-users@emsl.pnl.gov Wed Apr 11 15:52:39 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 l3BMqcCf015077 for ; Wed, 11 Apr 2007 15:52:39 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l3BMqcSn015076 for nwchem-users-outgoing-0915; Wed, 11 Apr 2007 15:52:38 -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: i="4.14,396,1170662400"; d="scan'208"; a="17656446:sNHT33755694" 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]Failed TCE Date: Wed, 11 Apr 2007 15:52:33 -0700 Message-ID: In-Reply-To: <20070411015715.50F70125CF3@chemi.ich.dvo.ru> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM]Failed TCE Thread-Index: Acdv02GfYmbI+oxUQBeOH76Ry92OdwMB4I0gACvkzgA= References: <20070326120321.o4dr9ygrcws8swws@webmail.cct.lsu.edu> <20070411015715.50F70125CF3@chemi.ich.dvo.ru> From: "Kowalski, Karol" To: "Alex Voit" , X-OriginalArrivalTime: 11 Apr 2007 22:52:33.0803 (UTC) FILETIME=[17B015B0:01C77C8C] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l3BMqZLl015073 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Alex, Would you please send me a copy of your output file. Once the number of iterations exceeds the maxiter, the errquit procedure is invoked by the tce module and you should get the error message: "tce_energy: maxiter exceeded". I am assuming you are running the CCSD calculations. In order to get better convergence you may try to use the level shifting in the DIIS procedure. Simply you need to add the following directive to your tce group, for example: lshift 0.6 Also, changing the length of the diis cycle may lead to some improvements (by default diis is equal to 5). Best regards, Karol -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Alex Voit Sent: Tuesday, April 10, 2007 6:57 PM To: nwchem-users@emsl.pnl.gov Subject: RE: [NWCHEM]Failed TCE Hi. When I run nwchem 5.0 on Linux-cluster and nwchem failed (for example, convergence failed) processes on other nodes are running and never finish. I have to kill them manually.My compilator is ifort on em64t, network - gigabit ethernet, both openmpi or TCG. Thanks in advance, Alex Voit