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180 lines
7.7 KiB
HTML
180 lines
7.7 KiB
HTML
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"
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"http://www.w3.org/TR/html4/loose.dtd">
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<html>
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<!-- $Id$ -->
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<head>
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<meta http-equiv="Content-Type" content="text/html">
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<meta name="Author" content="Mahin Hackler">
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<link rel="stylesheet" type="text/css" href="shared/nwchem_basic.css">
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<title>NWChem</title>
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</head>
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<body bgcolor="#FFFFFF">
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<table width="650">
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<tr><td>
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<br>
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<table>
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<tbody>
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<tr>
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<td align="left" width="325"><img src="images/nwchem_logo_dark.gif" border=0 width=200 alt="NWChem - computational chemistry on parallel computers"></td>
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<td align="right" width="325" valign="bottom">
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<a href="nwchem_main.html">NWChem Home</a> |
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<a href="disclaimer.html">Security & Privacy</a> |
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<a href="http://www.pnl.gov" target="_blank">PNNL</a>
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</td>
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</tr>
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</tbody>
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</table>
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<hr>
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<p>
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NWChem is a computational chemistry package that is designed to run on
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high-performance parallel supercomputers as well as conventional workstation
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clusters. It aims to be scalable both in its ability to treat large problems
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efficiently, and in its usage of available parallel computing resources.
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NWChem has been developed by the Molecular Sciences Software
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group of the Environmental Molecular Sciences Laboratory (EMSL) at the
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Pacific Northwest National Laboratory (PNNL). Most of the implementation
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has been funded by the EMSL Construction Project.
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<br><br>
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<hr>
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<B>Report NWChem Meeting Available Online</b>
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<br><br>
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The report developed from the NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL,
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held in January 2007 is now available <a href="NWCHEM_EMSL_Meeting_Report.pdf">online</a>.
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<br><br>
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The NWChem development strategy is focused on providing new and essential scientific capabilities to EMSL users and
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enabling innovative and integrated research at EMSL, while at the same time effectively utilizing the latest computing
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technology on supercomputers hundreds of teraflops and tens of thousands of processors in size. Scientific capability
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areas that will be developed in NWChem are aligned with
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<a href=http://www.emsl.pnl.gov/proj/science_themes.shtml">EMSL's science themes</a>. <br><br>
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As such, the development strategy for the next 5 years will be two-fold:
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<ol>
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<li>Enable NWChem to push the scientific envelope by scaling the software to petaflop architectures. An improved
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software architecture that can effectively utilize the hardware advances and tens to hundreds of thousands of
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processors anticipated in the next 10 years will be designed and developed.</li>
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<li>Develop new and essential cutting-edge capabilities that enable research to answer scientific questions in the
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areas of 1) kinetics and dynamics of chemical transformations, 2) chemistry at interfaces and in the condensed phase,
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and 3) spanning longer time regimes with molecular dynamics.</li>
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</ol>
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These two development areas are not independent of each other, as new capabilities often involve new types of algorithms
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that may be able to exploit the petascale architectures in different ways than the traditional quantum chemistry and
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molecular dynamics methodologies.
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<br><br>
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Details on the meeting, including slides from presentations and Live Stream Recordings of Meeting Presentations, are
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available on the <a href="http://www.emsl.pnl.gov/nwchemmeeting/">NWChem Meeting website</a>.
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<br><br>
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<hr>
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<B>Announcing NWChem-5.1
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</b>
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<br><br>
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The NWChem development team is pleased to announce the release of NWChem version
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5.1. This release includes a number of new capabilities, new supported platforms
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and bug fixes. Major highlights in this release include:
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<br>
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<br>
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<h3> Available on latest platforms: </h3>
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<ul>
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NWChem now supports the IBM BlueGene/L and the Cray XT3/XT4 (Compute Node Linux)
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platforms with the computational scalability of up to at least 1024 processors on the IBM BlueGene/L, and up to 1024 processors on the Cary XT3/XT4. In addition, the Infiniband/OpenIB network is also supported.
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</ul>
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<h3> New accurate energetics and properties calculations: </h3>
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<ul>
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A coupled-cluster linear response is now available using both restricted and
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unrestricted references. Ground-state dynamic polarizabilities at the
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coupled-cluster singles, doubles, and triples levels of theory are now
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available. Second order approximate coupled-cluster model with singles and
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doubles (CC2) is available for excited states. In addition, performance
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improvements have been made in both time-to-solution and memory usage.
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</ul>
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<h3> Better modeling of heavy element chemistry: </h3>
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<ul>
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The new spin-orbit zeroth-order relativistic approximation (ZORA) is available
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in both the Gaussian and plane wave density functional theory modules, providing
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a framework for heavy element chemistry simulations. In addition, the spin-orbit
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Douglas-Kroll approach is now available.
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</ul>
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<h3> New science possible with plane wave module: </h3>
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<ul>
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Fermi smearing to model metals had been added in the NWChem Plane Wave module. In
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addition, the plane wave module can now handle any general pseudopotential, and
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performance improvements enable faster time-to-solution and improved scalability.
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</ul>
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<h3> Users contribute new capabilities to NWChem: </h3>
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<ul>
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The constrained density functional theory method developed by the Van Voorhis
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Group is now available. In addition, the Truhlar group has made their latest M06
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density functional available in NWChem.
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</ul>
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A full list of new capabilities and changes is available in the release notes
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<a href="http://www.emsl.pnl.gov/docs/nwchem/release-notes/release.notes.5.1.html"> release-notes-5.1 </a>
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<br><hr>
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<br>
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The suite utilizes parallel-programming tools developed by PNNL staff.
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Most of the tool and scalable algorithm development has been funded by the
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High Performance Computing and Communications Initiative (HPCCI)
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grand-challenge software program and the <a href="http://acts.nersc.gov" target="_blank">
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DOE-2000 ACTS Tools</a> project.
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<br>
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<br>
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Tools used in NWChem include
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<ul>
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<li><a href="http://www.emsl.pnl.gov/docs/global/ga.html" target="_blank">Global Array Library</a>
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<li><a href="http://www.emsl.pnl.gov/docs/parsoft/ma/MA.html" target="_blank">Memory Allocator</a>
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<li><a href="http://www.emsl.pnl.gov/docs/parsoft/armci" target="_blank">ARMCI</a>
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<li><a href="http://www.emsl.pnl.gov/docs/nwchem/doc/peigs/docs/peigs3.html" target="_blank">PEIGS</a>
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<li>FFT3D
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<li><a href="http://www.emsl.pnl.gov/docs/parsoft/chemio/chemio.html" target="_blank">Chemio</a>
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<li><a HREF="http://www.emsl.pnl.gov/docs/parsoft/tcgmsg/tcgmsg.html" target="_blank">TCGMSG and/or MPI</a>
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</ul>
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<hr>
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<font size="0">
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<center>
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<a href="nwchem_main.html">NWChem</a> |
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<a href="capabilities/nwchem_capab.html">Capabilities</a> |
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<a href="platforms/platforms.html">Platforms</a> |
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<a href="download.html">Download</a> |
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<a href="doc/user/index.html">User's Manual</a> |
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<a href="doc/prog/index.html">Programmer's Manual</a> |
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<a href="release-notes/index.html">Release Notes</a> |
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<a href="support/faq/NWChem_FAQ.html">FAQ</a>
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</center>
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<br>
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<center>
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<a href="support/known_bugs.html">Known Bugs</a> |
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<a href="support/support.html">Support</a> |
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<a href="training/training.html">Tutorial</a> |
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<a href="contributors.html">Contributors</a> |
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<a href="benchmarks/index.html">Benchmarks</a> |
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<a href="http://www.emsl.pnl.gov/forms/search_nwchem.html">Search</a> |
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<a href="http://www.emsl.pnl.gov/docs/mssg/index.html" target="_blank">Mol Sci. Soft. Group</a> |
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<a href="citation.html">Citation</a>
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</center>
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</font>
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<hr>
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Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
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Updated: Dec. 2007
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</td>
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</td>
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</table>
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</body>
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</html>
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