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<title>NWChem Benchmarks</title>
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<link rel="stylesheet" type="text/css" href="../shared/nwchem_basic.css">
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<body bgcolor="#FFFFFF">
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<table width="650">
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<table>
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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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<h1>NWChem Benchmarks</h1>
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<h2>Molecular Dynamics Benchmarks</h2>
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<h3>Liquid water</h3>
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<p>
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The following wall clock times and scaling characteristics have been
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obtained for molecular dynamics simulations of liquid water of four
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different system sizes, 5184, 17496, 41472 and 82000 atoms respectively.
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The simulations used the SPC/E water model and a simple cutoff radius
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of 1.8 nm, and were run on the IBM SP2.
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Timings and scaling illustrate the need for sufficient computational
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load to obtain scalability. From these benchmark results, good scaling
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with the number of processors is obtained when each processor has at
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least in the order of 100 atoms.</p>
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<BR>
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<BR>
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<IMG SRC="./nwargos/water.gif" WIDTH=800 alt="NWChem: Molecular Dynamics Water Benchmark">
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<br>
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<h3>Relative free energy of Na and K complex with 18-Crown-6</h3>
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<p>
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<IMG SRC="./nwargos/crown.gif" HEIGHT=400 alt="NWChem: Sodium and Potassium Complex"
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</p>>
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<p>
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Free energy data and wall clock times to obtain them on the IBM SP2
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and CRAY T3E-900
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are given for the free energy difference calculation of Na and K in
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aqueous solution and in the complex with the 18-crown-6 crownether
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molecule in aqueous solution. The system has 6382 atoms.
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The calculated free energy difference
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of complexation is 6±4 kJ/mol from the multiconfiguration
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thermodynamic integration (MCTI) approach and 5±5 kJ/mol. The
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experimental result is 7 kJ/mol.
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</p>
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<BR>
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<BR>
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<IMG SRC="./nwargos/crown_free.gif" HEIGHT=350 alt="NWChem: Relative free energy of Na and K Complex">
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<IMG SRC="./nwargos/crown_time.gif" HEIGHT=350 alt="NWChem: Wall Clock Time of Na and K Complex">
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<h3>Haloalkanedehalogenase</h3>
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<p>
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Wall clock time and speedup as a function of the number of processors
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used on the IBM SP are given for a simulation of haloalkane dehalogenase
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in aqueous solution. The system has 41,259 atoms and was simulated using
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the AMBER force field and SPC/E water model, a cutoff of 1.0 nm and
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included long range electrostatic energy and force corrections using the
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particle-mesh Ewald method on 64³ grid. To run this job, download
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the files <A HREF="./nwargos/had_md.nw"> had_md.nw</A>,
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<A HREF="./nwargos/had.top.gz"> had.top.gz</A>, and
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<A HREF="./nwargos/had_md.rst.gz"> had_md.rst.gz</A>.
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</p>
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<BR>
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<BR>
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<IMG SRC="./nwargos/had.gif" HEIGHT=575 alt="NWChem: Haloalkane dehalogenase">
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<IMG SRC="./nwargos/had_time.gif" HEIGHT=600 alt="NWChem: Wall Clock Time of haloalkane dehalogenase">
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<h3>1,2-Dichloroethane</h3>
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<p>
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Wall clock time and speedup as a function of the number of processors
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used on the IBM SP and Cray T3E-900 are given for a simulation of a
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droplet of 1,2-dichloroethane in aqueous solution.
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The system has 100,369 atoms and was simulated using the force field
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parameters for chlorinated alkanes as developed by Paulsen and the
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SPC/E water model, and a simple cutoff of 2.4 nm.
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1,2-Dichloroethane is one of the main pollutants on DOE and
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other sites.
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</p>
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<BR>
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<BR>
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<IMG SRC="./nwargos/dce.gif" HEIGHT=500 alt="NWChem: 1,2-Dichloroethane">
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<IMG SRC="./nwargos/dce_time.gif" HEIGHT=600 alt="NWChem: Wall Clock Time of 1,2-Dichloroethane">
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<h3>Liquid octanol</h3>
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<p>
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Wall clock time and speedup as a function of the number of processors
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used on the Cray T3E-900 are given for a simulation of liquid octanol.
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The system has 216,000 atoms and was simulated using AMBER force field
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parameters and the SPC/E water model, and a simple cutoff of 2.4 nm.
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</p>
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<BR>
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<BR>
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<IMG SRC="./nwargos/oct.gif" HEIGHT=600 alt="NWChem: Liquid Octanol">
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<IMG SRC="./nwargos/oct_time.gif" HEIGHT=600 alt="NWChem: Wall Clock Time of Octanol">
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<br>
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<br>
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<h2>SCF Benchmark</h2>
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<p>
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Wall clock and CPU speedup as a function of the number of processors
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used on an IBM SP with 150 MHz nodes. The total disk space used is
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also plotted. This is a semi-direct <A HREF="./ddscf/ddscf.html">
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distributed data </A> calculation and so more disk
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space is used as it becomes available.
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</p>
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<BR>
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<BR>
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<IMG SRC="./ddscf/bench.jpg" WIDTH=600 HEIGHT=450 BORDER=0 alt="NWChem: Parallel Performance">
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<BR>
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<br>
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<a name="dft"></a><h2>DFT Benchmarks</h2>
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<p>
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Wall clock speedups as a function of the number of processors
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used on various platforms for LDA calculations of three zeolite fragments
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(347, 1687 and 3554 basis functions). If you would like to run the benchmark
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yourself, please download the files <A HREF="./dft/siosi3.nw"> siosi3.nw</A>,
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<A HREF="./dft/siosi6.nw"> siosi6.nw</A> and <A HREF="./dft/siosi7.nw"> siosi7.nw</A>.
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</p>
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<p>
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<font color="purple">Please note:</font>
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The calculations must be completly in-core; to check this, you need
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to search for the string <tt>in-core</tt> and get this kind of output
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<p><tt>
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grep in-core siosi3.out<p>
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The percent of 3c 2e- integrals held in-core is: 100.00 </tt>
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<A HREF="./dft/back.html"> Acknowledgments</A>
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<BR>
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<h3>SIOSI3 (Si<sub>8</sub>O<sub>7</sub>H<sub>18</sub>)</h3>
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<IMG SRC="./dft/last.jpg" WIDTH=1024 HEIGHT=768 BORDER=0 alt="NWChem: SIOSI3 DFT Benchmark">
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<BR>
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<BR>
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<BR>
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<h3>SIOSI6 (Si<sub>28</sub>O<sub>67</sub>H<sub>30</sub>)</H3>
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<IMG SRC="./dft/last6.jpg" WIDTH=1024 HEIGHT=768 BORDER=0 alt="NWChem: SIOSI6 DFT Benchmark">
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<BR>
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<BR>
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<BR>
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<H3>SIOSI7 (Si<sub>75</sub>O<sub>148</sub>H<sub>66</sub>)</H3>
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<IMG SRC="./dft/last7.jpg" WIDTH=943 HEIGHT=707 BORDER=0 alt="NWChem: SIOSI7 DFT Benchmark">
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<BR>
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<br>
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<H2>MP2 Gradient Benchmark</H2>
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<p>
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CPU times for an MP2 gradient calculation as a function of
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the number of processors used for the
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(H2O)<sub>7</sub> molecule.
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If you would like to run the benchmark
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yourself, please download the file <A HREF="./mp2/h2o7.nw"> h2o7.nw</A>
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</p>
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<BR>
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<BR>
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<IMG SRC="./mp2/h2o7.jpg" WIDTH=800 HEIGHT=600 BORDER=0 alt="NWChem: MP2 h2o7 Benchmark">
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<p>CPU times for different portions of an MP2 gradient as a function of
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the number of processors used on an IBM SP with 120 MHz nodes for
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a potassium crown ether.</p>
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<BR>
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<BR>
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<IMG SRC="./mp2/bench.jpg" WIDTH=600 HEIGHT=450 BORDER=0 alt="NWChem MP2 Potassium Crown Ether Benchmark">
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<BR>
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<hr>
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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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<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: February 22, 2005
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