From owner-nwchem-users@emsl.pnl.gov Wed Jan 3 16:12:45 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 l040Cil5018514 for ; Wed, 3 Jan 2007 16:12:45 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l040CiS5018513 for nwchem-users-outgoing-0915; Wed, 3 Jan 2007 16:12:44 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: i="4.12,234,1165219200"; d="scan'208,217"; a="16340696:sNHT74550420" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C72F95.0AF4E975" Subject: [NWCHEM] NWChem Meeting: Science driven petascale computing and capability development Date: Wed, 3 Jan 2007 16:12:39 -0800 Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887C01148AE3@EMAIL02.pnl.gov> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: NWChem Meeting: Science driven petascale computing and capability development thread-index: AccvlQuUqiCPu3rVTcuvBLvyW2TFeQ== From: "DeJong, Wibe A" To: , Cc: , "Stephan Irle" , , , , , , , , "Clark, Aurora" , , "Antonio M. Ferreira" , "Ellis, Paul D" , "Paul Meakin" , "Michael E McIlwain" , "zyzhang" , , "Srirangam V. Addepalli" , "Bipasha Deb" , "Prashant Khadka" , "Jose Lopez" , "Kyoyeon Park" , "Rohini Rajagopalan" , "Lourde Raj" , "Ki Song" , "Jiangping Wang" , "Mingying Xue" , "Li Yang" , "Jiaxu Zhang" X-OriginalArrivalTime: 04 Jan 2007 00:12:39.0145 (UTC) FILETIME=[0B699590:01C72F95] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C72F95.0AF4E975 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear NWChem Users and Developers and Interested Researchers, The Environmental Molecular Sciences Laboratory (EMSL) is organizing a two-day meeting January 25-26 to develop a long-term strategy for EMSL's NWChem quantum chemistry software suite. A strategic plan will be developed to ensure that NWChem, DOE's premier computational chemistry code, will continue to provide EMSL and its user community with the cutting-edge capabilities they need on next-generation platforms. You are cordially invited to participate in this meeting, and to provide us with input as to what the future computational chemistry scientific challenges will be, which role petascale computing will play and how it can be achieved, and the needs in terms of new capabilities in NWChem. This meeting will be an opportunity for you to provide EMSL and the NWChem developer team with ideas to guide investments for NWChem software development.=20 Registration is free and open to the scientific community. Meeting and registration information is available on the NWChem Meeting website http://www.emsl.pnl.gov/nwchemmeeting/ . =20 The registration deadline is January 12, 2007. Foreign nationals that wish to participate are urged to sign up as soon as possible due to processing times.=20 The meeting will include panel discussions, and presentations by scientific leaders in key programs and science areas along with key computational chemistry methodology developers, computer scientists, and mathematicians. Invited speakers are:=20 Bill Lester (Berkeley) Allen Edelman (MIT) Robert Harrison (ORNL) Giulia Galli (UC Davis) Bruce Garrett (PNNL) Rod Bartlett (U. Florida) Dave Dixon (U. Alabama) Matt Neurock (U. Virginia) Gregory Beylkin (U. Colorado) Lubos Mitas (NCSU) Kimihiko Hirao (U. Tokyo) Saday Sadayappan (Ohio State U.) Hai Lin (U. Colorado) Wenchang Lu (North Carolina State U.) In addition, discussions will be held regarding the possibility of NWChem becoming open-source, and the development of an NWChem developers consortium, enabling the development of a broader developers base. A poster session is planned during the evening on January 25, which will provide you with an additional opportunity for you to showcase your research program, and to provide EMSL and the NWChem developer team with ideas to guide investments for software capability development. Please provide a title and abstract when you sign-up for the meeting before January 12, 2007. Please forward this message to staff and researchers that might be interested in participating in the meeting. With kind regards, Bert de Jong Tjerk Straatsma Eric Bylaska Jarek Nieplocha Bert de Jong, Ph.D. Senior Research Scientist Technical Group Lead MSCF 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) 376-5290 Email: bert.dejong@pnl.gov Fax: (509) 376-0420 Room: EMSL 1371 Web: http://mscf.emsl.pnl.gov ------_=_NextPart_001_01C72F95.0AF4E975 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable NWChem Meeting: Science driven petascale computing and capability = development

Dear NWChem Users and Developers and = Interested Researchers,

The Environmental Molecular Sciences = Laboratory (EMSL) is organizing a two-day meeting January 25-26 to = develop a long-term strategy for EMSL’s NWChem quantum chemistry = software suite.  A strategic plan will be developed to ensure that = NWChem, DOE’s premier computational chemistry code, will continue = to provide EMSL and its user community with the cutting-edge = capabilities they need on next-generation platforms.

You are cordially invited to = participate in this meeting, and to provide us with input as to what the = future computational chemistry scientific challenges will be, which role = petascale computing will play and how it can be achieved, and the needs = in terms of new capabilities in NWChem.  This meeting will be an = opportunity for you to provide EMSL and the NWChem developer team with = ideas to guide investments for NWChem software development.

Registration is free and open to the = scientific community.  Meeting and registration information is = available on the NWChem Meeting website http://www.emsl.pnl.gov/nwchemmeeting/ . 

The registration deadline is = January 12, 2007.  Foreign = nationals that wish to participate are urged to sign up as soon as = possible due to processing times.

The meeting will include panel = discussions, and presentations by scientific leaders in key programs and = science areas along with key computational chemistry methodology = developers, computer scientists, and mathematicians. Invited speakers = are:

Bill Lester (Berkeley)  =         Allen Edelman = (MIT)             = Robert Harrison (ORNL)

      Giulia Galli (UC Davis) =         Bruce Garrett = (PNNL)            Rod = Bartlett (U. Florida)
      Dave Dixon (U. Alabama) Matt Neurock = (U. Virginia)      Gregory Beylkin (U. = Colorado)
      Lubos Mitas = (NCSU)      =         Kimihiko Hirao (U. = Tokyo)       Saday Sadayappan (Ohio State = U.)
      Hai Lin (U. Colorado)   =         Wenchang Lu (North Carolina = State U.)

In addition, discussions will be held = regarding the possibility of NWChem becoming open-source, and the = development of an NWChem developers consortium, enabling the development = of a broader developers base.

A poster session is planned during the = evening on January 25, which will provide you with an additional = opportunity for you to showcase your research program, and to provide = EMSL and the NWChem developer team with ideas to guide investments for = software capability development. Please provide a title and abstract = when you sign-up for the meeting before January 12, 2007.

Please forward this message to staff = and researchers that might be interested in participating in the = meeting.

With kind regards,

Bert de = Jong           Tjerk = Straatsma           = Eric Bylaska           = Jarek Nieplocha

Bert de = Jong, Ph.D.  Senior Research = Scientist
Technical Group = Lead
MSCF 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) = 376-5290 Email: bert.dejong@pnl.gov
Fax: (509) = 376-0420     Room: EMSL 1371
Web: = http://mscf.emsl.pnl.gov


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