From owner-nwchem-users@emsl.pnl.gov Mon Mar 17 11:07:48 2008 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m2HI7lN9024839 for ; Mon, 17 Mar 2008 11:07:48 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m2HI7lPr024838 for nwchem-users-outgoing-0915; Mon, 17 Mar 2008 11:07:47 -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="4.25,513,1199692800"; d="scan'208";a="46439436" 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" Content-Transfer-Encoding: quoted-printable Subject: RE: [NWCHEM] ECCE Date: Mon, 17 Mar 2008 11:07:30 -0700 Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887C035C41B6@EMAIL02.pnl.gov> In-Reply-To: <667142.23530.qm@web53709.mail.re2.yahoo.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] ECCE Thread-Index: AciIHeIKyKphGyMbTp2pzecp1phqhQAO24RA References: <667142.23530.qm@web53709.mail.re2.yahoo.com> From: "DeJong, Wibe A" To: "Oleksandr Loboda" , X-OriginalArrivalTime: 17 Mar 2008 18:07:43.0299 (UTC) FILETIME=[CBD0E130:01C88859] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Oleksandr, Could you send us the complete NWChem input file, and which output file did you import?=20 Thanks, Bert de Jong, Ph.D. Chief Scientist Capability Steward High Performance Software Development Environmental Molecular Science Laboratory Pacific Northwest National Laboratory P.O. Box 999, Mail Stop K8-91 Richland, WA 99352 Phone: (509) 371-6476 Email: bert.dejong@pnl.gov Fax: (509) 371-6445 Room: EMSL 1371 Web: http://mscf.emsl.pnl.gov -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Oleksandr Loboda Sent: Monday, March 17, 2008 3:32 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] ECCE Hi, After I included ecce_print in my NWChem input file, I got and output, which I tried to open with "File > Import Calculation from Output file" in the ECCE Organizer. However I got en error message ERROR: Unable to import chemical system for calculation. Do you have any idea how to bypass this problem? Thank you Oleksandr >=20 > >=20 > --- Henryk Wicke wrote: >=20 > > Hi Oleksandr, > >=20 > > If you include the > >=20 > > ecce_print ecce_output_filename > >=20 > > command in your NWChem input file, an > ECCE-formatted > > output is created > > which can be opened with "File > Import > Calculation > > from Output file" in > > the ECCE Organizer. > >=20 > > Regards, > > Henryk > >=20 > > Oleksandr Loboda wrote: > > > Hi, > > > does anybody know how to open NWchem out put > file > > in > > > ECCE program? > > > Thank you > > > Olekandr > > > > > > > > > =20 > > > ________________________________________________________________________ ____________ > > > Looking for last minute shopping deals? =20 > > > Find them fast with Yahoo! Search.=20 > > > http://tools.search.yahoo.com/newsearch/category.php?category=3Dshopping > > > > > > =20 > >=20 > >=20 >=20 >=20 >=20 > =20 > ________________________________________________________________________ ____________ > Looking for last minute shopping deals? =20 > Find them fast with Yahoo! Search.=20 > http://tools.search.yahoo.com/newsearch/category.php?category=3Dshopping >=20 =20 ________________________________________________________________________ ____________ Never miss a thing. Make Yahoo your home page.=20 http://www.yahoo.com/r/hs