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Subject: [NWCHEM] NWChem Meeting: Science driven petascale computing and capability development
Date: Wed, 3 Jan 2007 16:12:39 -0800
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Thread-Topic: NWChem Meeting: Science driven petascale computing and capability development
thread-index: AccvlQuUqiCPu3rVTcuvBLvyW2TFeQ==
From: "DeJong, Wibe A" <Wibe.DeJong@pnl.gov>
To: <nwchem-users@emsl.pnl.gov>, <nwchem-developers@emsl.pnl.gov>
Cc: <morokuma@emory.edu>, "Stephan Irle" <stephan@euch4e.chem.emory.edu>,
        <mark@si.fi.ameslab.gov>, <tdunning@ncsa.uiuc.edu>, <kipeters@wsu.edu>,
        <cljanss@ca.sandia.gov>, <wagner@tcg.anl.gov>, <nicholsja@ornl.gov>,
        <akwilson@unt.edu>, "Clark, Aurora" <auclark@wsu.edu>,
        <jochena@buffalo.edu>,
        "Antonio M. Ferreira" <Antonio.Ferreira@stjude.org>,
        "Ellis, Paul D" <paul.ellis@pnl.gov>,
        "Paul Meakin" <Paul.Meakin@inl.gov>,
        "Michael E McIlwain" <Michael.McIlwain@inl.gov>,
        "zyzhang" <zyzhang@stanford.edu>, <jweare@ucsd.edu>,
        "Srirangam V. Addepalli" <srirangam.v.addepalli@ttu.edu>,
        "Bipasha  Deb" <bipashadeb@rediffmail.com>,
        "Prashant Khadka" <prashant.khadka@ttu.edu>,
        "Jose Lopez" <jose.g.lopez@ttu.edu>,
        "Kyoyeon Park" <bborawtong@gmail.com>,
        "Rohini Rajagopalan" <rohini.rajagopalan@gmail.com>,
        "Lourde Raj" <u.lourderaj@ttu.edu>, "Ki Song" <ksong@knue.ac.kr>,
        "Jiangping Wang" <jpwang@gordon.chem.wayne.edu>,
        "Mingying Xue" <my.xue@ttu.edu>, "Li Yang" <lilyyang2006@yahoo.com>,
        "Jiaxu Zhang" <zhjx2029970@yahoo.com>
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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



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<TITLE>NWChem Meeting: Science driven petascale computing and capability =
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<P><FONT FACE=3D"Times New Roman">Dear NWChem Users and Developers and =
Interested Researchers,</FONT>
</P>

<P><FONT FACE=3D"Times New Roman">The Environmental Molecular Sciences =
Laboratory (EMSL) is organizing a two-day meeting January 25-26 to =
develop a long-term strategy for EMSL&#8217;s NWChem quantum chemistry =
software suite.&nbsp; A strategic plan will be developed to ensure that =
NWChem, DOE&#8217;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.</FONT></P>

<P><FONT FACE=3D"Times New Roman">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.&nbsp; 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. </FONT></P>

<P><FONT FACE=3D"Times New Roman">Registration is free and open to the =
scientific community.&nbsp; Meeting and registration information is =
available on the NWChem Meeting website </FONT><A =
HREF=3D"http://www.emsl.pnl.gov/nwchemmeeting/"><U><FONT =
COLOR=3D"#0000FF" FACE=3D"Times New =
Roman">http://www.emsl.pnl.gov/nwchemmeeting/</FONT></U></A><FONT =
FACE=3D"Times New Roman"> .&nbsp; </FONT></P>

<P><U><B><FONT FACE=3D"Times New Roman">The registration deadline is =
January 12, 2007.</FONT></B></U><B><FONT FACE=3D"Times New =
Roman">&nbsp;</FONT></B> <FONT FACE=3D"Times New Roman">Foreign =
nationals that wish to participate are urged to sign up as soon as =
possible due to processing times. </FONT></P>

<P><FONT FACE=3D"Times New Roman">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: </FONT></P>

<P><FONT FACE=3D"Times New Roman">Bill Lester (Berkeley)&nbsp; =
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Allen Edelman =
(MIT)&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
Robert Harrison (ORNL)</FONT>
<UL><UL>
<P><FONT FACE=3D"Times New Roman">Giulia Galli (UC Davis) =
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Bruce Garrett =
(PNNL)&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Rod =
Bartlett (U. Florida)</FONT>

<BR><FONT FACE=3D"Times New Roman">Dave Dixon (U. Alabama) Matt Neurock =
(U. Virginia)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Gregory Beylkin (U. =
Colorado)</FONT>

<BR><FONT FACE=3D"Times New Roman">Lubos Mitas =
(NCSU)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Kimihiko Hirao (U. =
Tokyo)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Saday Sadayappan (Ohio State =
U.)</FONT>

<BR><FONT FACE=3D"Times New Roman">Hai Lin (U. Colorado)&nbsp;&nbsp; =
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Wenchang Lu (North Carolina =
State U.)</FONT>
</P>
</UL></UL>
<P><FONT FACE=3D"Times New Roman">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.</FONT></P>

<P><FONT FACE=3D"Times New Roman">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.</FONT></P>

<P><FONT FACE=3D"Times New Roman">Please forward this message to staff =
and researchers that might be interested in participating in the =
meeting.</FONT>
</P>

<P><FONT FACE=3D"Times New Roman">With kind regards,</FONT>
</P>

<P><SPAN LANG=3D"nl"><FONT FACE=3D"Times New Roman">Bert de =
Jong&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Tjerk =
Straatsma&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
Eric Bylaska&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
Jarek Nieplocha</FONT></SPAN>
</P>

<P><SPAN LANG=3D"nl"><B><FONT COLOR=3D"#FF0000" FACE=3D"Arial">Bert de =
Jong, Ph.D.&nbsp;</FONT></B></SPAN><B><SPAN LANG=3D"en-us"> <FONT =
COLOR=3D"#FF0000" FACE=3D"Arial">Senior Research =
Scientist</FONT></SPAN></B><SPAN LANG=3D"en-us"></SPAN>

<BR><SPAN LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">Technical Group =
Lead</FONT></SPAN>

<BR><SPAN LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">MSCF High =
Performance Software Development</FONT></SPAN>

<BR><SPAN LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">Environmental =
Molecular Science Laboratory</FONT></SPAN>

<BR><SPAN LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">Pacific Northwest =
National Laboratory</FONT></SPAN>

<BR><SPAN LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">P.O. Box 999, =
Mail Stop K8-91</FONT></SPAN>

<BR><SPAN LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">Richland, WA =
99352</FONT></SPAN>
</P>

<P><SPAN LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">Phone: (509) =
376-5290 Email: bert.dejong@pnl.gov</FONT></SPAN>

<BR><SPAN LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">Fax: (509) =
376-0420&nbsp;&nbsp;&nbsp;&nbsp; Room: EMSL 1371</FONT></SPAN>

<BR><SPAN LANG=3D"en-us"><FONT SIZE=3D2 FACE=3D"Arial">Web: =
</FONT></SPAN><A HREF=3D"http://mscf.emsl.pnl.gov"><SPAN =
LANG=3D"en-us"></SPAN><SPAN LANG=3D"en-us"><U><FONT COLOR=3D"#0000FF" =
SIZE=3D2 FACE=3D"Arial">http://mscf.emsl.pnl.gov</FONT></U></SPAN><SPAN =
LANG=3D"en-us"></SPAN></A><SPAN LANG=3D"en-us"></SPAN>
</P>
<BR>

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