From owner-nwchem-users@emsl.pnl.gov Thu Sep 6 18:38:30 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 l871cTXS003287 for ; Thu, 6 Sep 2007 18:38:30 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l871cTkw003286 for nwchem-users-outgoing-0915; Thu, 6 Sep 2007 18:38:29 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.20,218,1186383600"; d="scan'208";a="31069034" 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] << Running NWChem from WebMo: input file incomplete >> Date: Thu, 6 Sep 2007 18:38:27 -0700 Message-ID: <3C9D549F0263E24D92C4F9FA2933260F0196348D@EMAIL01.pnl.gov> In-Reply-To: <612c95fa0709061803m6abe3ff6i48b4d3b3a508d22d@mail.gmail.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] << Running NWChem from WebMo: input file incomplete >> Thread-Index: Acfw62Z5YFYranbjSEKfZHb8o7lSfAAA85uw References: <612c95fa0709061803m6abe3ff6i48b4d3b3a508d22d@mail.gmail.com> From: "Govind, Niri" To: , Cc: X-OriginalArrivalTime: 07 Sep 2007 01:38:27.0626 (UTC) FILETIME=[C9C3F0A0:01C7F0EF] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id l871cTEC003283 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi Camps, Your job failed because the theory needs to be specified with the task property directive. For example: task scf property or task dft property Hope this helps. Regards, -Niri -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Prof. Dr. I. Camps Sent: Thursday, September 06, 2007 6:04 PM To: support@webmo.net Cc: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] << Running NWChem from WebMo: input file incomplete >> Hi all, I am running NWChem from WebMo. All the jobs submitted from the WebMO interface failed to run. I run my own job from the shell and everything was fine, so I copy the WebMO generated input file and found that WebMO put the following code at the end of each NWChem job: property dipole mulliken end task property So, NWChem complains and the job fails. NWChem Input Module ------------------- ----------------------------------------------------------------------- task: no task input for theory? 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 66: task property ------------------------------------------------------------------------ ------------------------------------------------------------------------ An error occured in the Runtime Database ------------------------------------------------------------------------ It is a bug in WebMO? Has solution? My system: Two AMD Dual Core Opteron 64bits processors Fedora 7 32bits WebMo 8.0.008 Regards, Camps