From owner-nwchem-users@emsl.pnl.gov Wed Feb 27 09:42:07 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 m1RHg6Vq008660 for ; Wed, 27 Feb 2008 09:42:07 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m1RHg68g008659 for nwchem-users-outgoing-0915; Wed, 27 Feb 2008 09:42:06 -0800 (PST) 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="4.25,414,1199692800"; d="scan'208";a="68333961" 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: [NWCHEM] RE: ECCE Date: Wed, 27 Feb 2008 09:42:03 -0800 Message-ID: <37275E1A43F1EC4C938AEFA1CFFAA0E302CD0071@EMAIL02.pnl.gov> In-Reply-To: <47C5977F.7030209@pnl.gov> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: ECCE Thread-Index: Ach5ZBZewIXyp1zqQmKCUawIdEhafwAAUi8A References: <92715.40331.qm@web53708.mail.re2.yahoo.com> <47C56642.5010807@zsr.uni-hannover.de> <7be8c36b0802270541y37a3c7b7l7fa42d494565f1c0@mail.gmail.com> <47C56BE3.6020306@zsr.uni-hannover.de> <47C5977F.7030209@pnl.gov> From: "Vorpagel, Erich R" To: "Henryk Wicke" Cc: "NWChem Users" X-OriginalArrivalTime: 27 Feb 2008 17:42:04.0172 (UTC) FILETIME=[10937CC0:01C87968] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Greetings Henryk, I made the same observation nine years ago when I joined PNNL and became part of the ECCE development team. There is actually a very good reason behind the decision to use a separate command (ecce_print ) that will create a file that ECCE can import. The reason is that there are many options in NWChem where the user can control and modify what is written to the standard output. Many types of calculations do not print all the information ECCE needs to parse. When an attempt was made to do as you suggest, it became clear that NWChem users wanted to reduce the size of the output file to save disk space and avoid having to parse through much more unnecessary numbers then they needed. Forcing certain print options in the output was less desirable than having ECCE users include the ecce_print statement (done automatically when ECCE launches an NWChem job). When I run NWChem calculations from an input file I prepare with a text editor, I make sure to include the ecce_print command if there is a possibility of importing to ECCE in the future. These files also compress by about 70% for storage. Regards, Erich R. Vorpagel, Ph.D. Chief Scientist Manager Computational Grand-Challenge and Pilot Projects Capability Steward MSCF Visualization and User Services Group=20 Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory =20 P. O. Box 999, MS: K8-83 3335 Q Ave. Phone: 509-371-6448 Richland, WA 99352 FAX: 509-371-6445 Email: erich.vorpagel@pnl.gov=20 Web: http://mscf.emsl.pnl.gov/ -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Wang, Dunyou Sent: Wednesday, February 27, 2008 9:02 AM To: Alcides Simao Cc: Henryk Wicke; nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] ECCE Hi Alcides, People on this NWChem list might not be the ECCE experts, so would you please=20 direct your questions to the ECCE development team? You can find the supporting information from the ECCE website:=20 http://ecce.emsl.pnl.gov/support/ Thanks --Dunyou Henryk Wicke wrote: > Hi Alcides, >=20 > Please send your messages to the mailing list as well. I'm just a=20 > regular ECCE and NWChem user and can't comment on your criticism. >=20 > -Henryk >=20 > Alcides Simao wrote: >> Hello everyone! >> >> I am sorry if I am going to offend anyone, specially the good folks at=20 >> PNNL. >> But isn't it odd that ECCE doesn't open ordinary output files? If it=20 >> does not, it is a very big flaw! Are there any intentions of making=20 >> ECCE more versatile in that point? >> >> My very best regards, >> >> Alcides >=20