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<TITLE>NWChem Known Bugs in version 3.3 and version 3.3.1</TITLE>
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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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<a href="../nwchem_main.html">NWChem Home</a> |
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<a href="../disclaimer.html">Security & Privacy</a> |
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<h1>NWChem Known Bugs in version 3.2</h1>
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It is recommended that users use the defaults in NWChem.
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They have been set to provide maximum efficiency for most users.
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If you feel you must change one of the defaults, be aware that
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you are responsible for ensuring that the results are correct.
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<p>
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Below is a list of the known bugs in NWChem 3.2. If you believe
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that you have found bugs that are not listed here, please
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send your bug report using the correct channel listed in the
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<a href="support.html">Reporting Problems with NWChem page</a>.
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<ol>
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<li> <a href="#0">MP2 gradients </a></li>
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<li> <a href="#1">Direct MP2 optimizations</a></li>
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<li> <a href="#2">Texas integrals with high angular momentum and large
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exponents</a></li>
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<li> <a href="#3">Message mismatch or job hanging</a></li>
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<li> <a href="#4">start, restart, and continue in the title</a></li>
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<li> <a href="#5">CCSD(T) energies are unstable on the IBMSP</a></li>
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<li> <a href="#6">Open shell DFT gradients with some component of exact exchange</a></li>
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</ol>
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<p>
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<hr><br><hr>
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<p>
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<pre>
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</pre>
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<a name="0"></a>
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<pre>
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</pre>
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<font color="purple">MP2 gradients:</font>
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<p>
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MP2 gradients are known to give wrong
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results. The fix is in version 3.2.1.
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<pre>
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</pre>
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<hr>
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<a name="1"></a>
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<pre>
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</pre>
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<font color="purple">Direct MP2 optimizations:</font>
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<p>
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MP2 optimizations that are performed with the direct option can
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have problems with CPHF convergence. In this case, the user is
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advised to use the default options which is a semi-direct calculation.
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<pre>
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</pre>
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<hr>
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<a name="2"></a>
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<pre>
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</pre>
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<font color="purple">Texas integrals with high angular momentum
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and large exponents:</font>
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<p>
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Integrals that are calculated using the Texas integral package
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can have errors when calculating integrals with high angular
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momentum and large exponents. This has shown up, for example,
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when the cc-pVTZ basis set has been used. The bug fix is due
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out in version 3.2.1, but in the meantime, the user
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is advised to add the following line into the input deck:<br>
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<p>
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set "int:cando_txs" logical false
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<p>
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<pre>
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</pre>
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<hr>
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<a name="3"></a>
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<pre>
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</pre>
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<font color="purple">Message mismatch or job hanging:</font>
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<p>
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These messages will occasionally be observed on NWMPP1 especially
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when running CCSD calculations. These are errors that happen
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sporadically and are being worked on. If you experience either
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of these problems, please
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send your bug report using the correct channel listed in the
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<a href="support.html">Reporting Problems with NWChem page</a>.
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This will help us in the determination of the problem.
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<p>
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Note that the message mismatch is generally found in the MPL
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version of NWChem on NWMPP1 and the job hanging is generally found
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in the LAPI version. If you experience a problem with one version,
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you might want to try the other version. On NWMPP1, the binaries
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are:<br>
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<p>
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/u/nwchem/bin/nwchem -> LAPI version<br>
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/u/nwchem/bin/nwchem.mpl -> MPL version
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<pre>
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</pre>
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<hr>
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<a name="4"></a>
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<pre>
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</pre>
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<font color="purple">start, restart, and continue in the title:</font>
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<p>
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When the words start, restart, and continue appear at the beginning of the
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title, NWChem erroneously picks them up when scanning for start, restart,
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and continue directives. The work around is to not use these words in the title.
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<pre>
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</pre>
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<hr>
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<a name="5"></a>
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<pre>
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</pre>
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<font color="purple">CCSD(T) energies are unstable on the IBMSP:</font>
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<p>
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CCSD(T) energies are unstable on the IBMSP using either the LAPI
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or the MPL version. Error that the user will see are ga_mismatch
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or jobs that just hang. We are working with IBM to solve this problem.
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<pre>
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</pre>
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<hr>
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<a name="6"></a>
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<pre>
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</pre>
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<font color="purple">Open shell DFT gradients with some component of exact exchange:</font>
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<p>
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Distributions of NWChem 3.2 and 3.2.1 prior to November 15 gave wrong DFT
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gradients for open shell systems if the functional contained some component
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of exact exchange. This has now been fixed in versions of NWChem 3.2.1
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distributed after November 15.
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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: March 8, 2005
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