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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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<a href="http://www.pnl.gov" target="_blank">PNNL</a>
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<h1>NWChem Known Bugs in version 3.3</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 3.3 and 3.3.1. 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="#1">Direct MP2 optimizations</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">Occasional restart file corruption in PREPARE module</a></li>
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<li> <a href="#7">Possible problems with pgf77 Version 1.7 compiled binaries:
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especially using AUTOZ</a></li>
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<li> <a href="#8">Slow parallel performance between Linux boxes</a></li>
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<li> <a href="#9">Different number of iterations to find the total energy when
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using different number of processors on the Cray-T3E.</a></li>
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<li> <a href="#10">Tabs are not working for input decks under Linux.</a></li>
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<li> <a href="#11">Task shell is not working under Linux.</a></li>
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<li> <a href="#12">QMD restarts are not working properly.</a></li>
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<li> <a href="#13">CCSD(T) does not treat non-Abelian systems correctly.</a></li>
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<li> <a href="#14">DFT BSSE calculations.</a></li>
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<li> <a href="#15">Compile problem on Sun processors with workshop 4.2</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="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="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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This will be fixed in the next major release.
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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 the LAPI
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version. The error that the user will see are
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jobs that just hang. We are working to solve this problem.
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<font color="red">This is improved in version 3.3.1, but may still occur.</font>
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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">Occasional restart file corruption in PREPARE module</font>
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<p>
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In some systems, when converting a restart file to a PDB
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file, the restart file gets corrupted. We are working to solve this
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problem. <font color="red">This is now fixed in version 3.3.1</font>
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<pre>
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</pre>
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<hr>
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<a name="7"></a>
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<pre>
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</pre>
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<font color="purple">Possible problems with pgf77 Version 1.7 compiled binaries:
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especially using AUTOZ</font>
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<p>
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We have tested with pgf77 Version 1.7 and have found that our
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automatic z-matrix code (AUTOZ in the GEOMETRY group) hangs but other
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functionality works. Since AUTOZ is the default, you will need to change
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the GEOMETRY group to contain NOAUTOZ.
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The pgf77 version has not been robustly tested and therefore, other problems
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may be encountered.<p>
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Although we have not tested this, we have been told that pgf77 version 3.1
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fixes this problem.
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<pre>
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</pre>
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<hr>
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<a name="8"></a>
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<pre>
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</pre>
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<font color="purple">Slow parallel performance between Linux boxes</font>
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<p>
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With Linux kernels earlier than 2.2.x, there is a significant slow down when
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sending messages between Linux boxes. We have added some fixes to help alleviate
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this problem, but the best solution is to upgrade your kernel.
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<p>
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There is also a kernel <a href="http://www.icase.edu/coral/LinuxTCP.html">
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patch</a> which helps to cut down latency in the TCP/IP socket based
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communication on the Linux clusters
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connected with Ethernet networks. We strongly recommend people to apply
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the patch to avoid communication performance problems.
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<pre>
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</pre>
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<hr>
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<a name="9"></a>
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<pre>
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</pre>
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<font color="purple">Different number of iterations to find the total energy when
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using different number of processors on the Cray-T3E.</font>
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<p>
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This behavior can be seen when there are large numbers of degeneracies in
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the eigenvalues. So far we have not had a case that gives the wrong answer,
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but it may take a bit longer to get to the correct answer. This behavior
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in PEigS should be fixed for the next major release.
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<pre>
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</pre>
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<hr>
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<a name="10"></a>
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<pre>
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</pre>
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<font color="purple">Tabs are not working for input decks under Linux.</font>
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<p>
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g77 effectively translates tabs into spaces. This is also true for
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character and Hollerith constants which we use to help us parse the
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tabs in an input deck. This results in problems with input decks that
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have tabs in them. Generally the error message shows up as:
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<p>
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<pre>
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geom_input:center is neither atom nor bq 0
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</pre>
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<p>
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We hope to have this fixed in the next major
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release, but, in the meantime, get rid of the tabs in your input decks
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and everything should work fine.
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<pre>
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</pre>
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<hr>
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<a name="11"></a>
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<pre>
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</pre>
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<font color="purple">Task shell is not working under Linux.</font>
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<p>
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This turns out to be a function of ARMCI catching a signal from the
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system call that "task shell" uses. This has been fixed for the next
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major release. If this functionality is needed before then, please
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contact <a href="mailto:nwchem-support@emsl.pnl.gov">
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nwchem-support@emsl.pnl.gov</a> and request the fix.
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<pre>
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</pre>
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<hr>
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<a name="12"></a>
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<pre>
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</pre>
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<font color="purple">QMD restarts are not working properly.</font>
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<p>
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Velocities are not saved for restarts so restarts of Quantum Molecular
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Dynamics (QMD) runs will not start with the correct velocities. This
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is fixed for the next major release. If this functionality is needed before then, please
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contact <a href="mailto:nwchem-support@emsl.pnl.gov">
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nwchem-support@emsl.pnl.gov</a> and request the fix.
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<pre>
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</pre>
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<hr>
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<a name="13"></a>
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<pre>
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</pre>
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<font color="purple">CCSD(T) does not treat non-Abelian systems correctly.</font>
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<p>
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There is a bug in the CCSD(T) code which may cause the code to give the
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error<br><p> moints_trp: symmetry contamination: 2(2) <br><p>
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when performing calculations
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on non-Abelian systems. The user should run this calculation with symmetry
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either turned off or in a proper Abelian subgroup.
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<pre>
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</pre>
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<hr>
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<a name="14"></a>
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<pre>
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</pre>
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<font color="purple">DFT BSSE Calculation</font>
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<p>
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There is a bug in the DFT code which gives wrong results when ghost atoms
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are present. This has been fixed for the next release.
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<pre>
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</pre>
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<hr>
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<a name="15"></a>
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<pre>
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</pre>
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<font color="purple">Compile problem on Sun processors with workshop 4.2</font>
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<p>
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The user will get a fatal error when compiling
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nwchem/src/util/errquit.F that can be resolved by removing
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the -DJOBTIMEPATH definition in the makefile in the util directory.
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A better solution is to upgrade to at least workshop 5.0.
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<p>
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<hr>
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<a href="../download.html">Download</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="faq/NWChem_FAQ.html">FAQ</a>
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<a href="known_bugs.html">Known Bugs</a> |
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<a href="../contributors.html">Contributors</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: March 8, 2005
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