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<TITLE>NWChem Known Bugs in version 4.5</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 4.5</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 4.5. 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">Direct MP2 optimizations</a></li>
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<li> <a href="#2">Quantum molecular dynamics only works for SCF and DFT</a></li>
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<li> <a href="#3">Problem with RHF GIAO calculations on TMS molecules using basis sets that contain d functions</a></li>
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<li> <a href="#5">Problem in TI/PME evaulations</a></li>
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<li> <a href="#7">Possible compile problems with True64 Compaq Fortran</a></li>
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<li> <a href="#8">Medium and large size calculation under Linux produce NaNs</a></li>
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</ol>
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<p>
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<hr><br>
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<hr>
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<p>
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<a name="0"></a><font color="purple">Direct MP2 optimizations:</font></p>
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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.</p>
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<hr>
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<p><a name="2"></a><font color="purple">Quantum molecular dynamics only works for SCF and DFT</font></p>
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<p>
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A fix is now available upon request from
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<a href="mailto:nwchem-support@emsl.pnl.gov?subject=QMD theory fix">
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nwchem-support@emsl.pnl.gov</a>.</p>
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<! src/task/task_dynamics.F 1.7>
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<hr>
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<p><a name="3"></a><font color="purple">Problem with RHF GIAO calculations on TMS molecules using basis sets that contain d functions</font></p>
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<p>A fix will be available in the next release.</p>
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<hr>
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<p><a name="5"></a><font color="purple">Problem in TI/PME evaulations</font></p>
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<p>A fix will be available in the next release.</p>
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<hr>
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<p><a name="7"></a><font color="purple"> Possible compile problems with True64 Compaq Fortran</font></p>
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<p>
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Some versions of True64 Compaq Fortran default f77 to point to f90 and
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the compile will break because of problems with cpp and f90. This has
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been reported for V5.3-915. There are three known solutions:
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<ol>
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<li>Change the f77 link to point to f77 instead of f90,</li>
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<li>Add the flag -old_f77 as the first flag in the FC definition of the
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DECOSF section of the $NWCHEM_TOP/src/config/makefile.h file, or</li>
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<li>Upgrade to version X5.3-1155 plus the patches at <a href="http://www6.compaq.com/fortran/dfau.html#updates">
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http://www6.compaq.com/fortran/dfau.html#updates</a>.</li>
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</ol></p>
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<hr>
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<p>
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<a name="8"></a><font color="purple">Medium and large size calculation under Linux produce NaNs</font></p>
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<p>
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2.2 Linux kernels are known to produce random wrong
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floating point arithmetic (eventually causing NaNs), see for example:
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<p><a href="http://www.ccl.net/cgi-bin/ccl/message.cgi?2000+06+06+002">http://www.ccl.net/cgi-bin/ccl/message.cgi?2000+06+06+002</a>
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<br><a href="http://www.ccl.net/cgi-bin/ccl/message.cgi?2001+02+23+012"> http://www.ccl.net/cgi-bin/ccl/message.cgi?2001+02+23+012</a>
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<br><a href="http://www.uwsg.indiana.edu/hypermail/linux/kernel/0104.2/0814.html"> BUG: Global FPU corruption in 2.2</a>
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<br><a href="http://www.cs.helsinki.fi/linux/linux-kernel/2001-16/0641.html">
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Re: BUG: Global FPU corruption in 2.2</a><p>
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<p>We have experienced the same problems running NWChem with a 2.2.x kernel.
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This is likely due to FPU problems that has been fixed in kernel
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2.2.20 and in the 2.4 series.</p>
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To fix the problem, we strongly suggest you to install 2.4.x
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kernels available at
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<p><a href="http://www.kernel.org/pub/linux/kernel/v2.4/">http://www.kernel.org/pub/linux/kernel/v2.4/</a></p>
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<p>
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or to upgrade your 2.2 kernel to version 2.2.20, whose source is
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available at</p>
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<p>
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<a href="http://www.kernel.org/pub/linux/kernel/v2.2/linux-2.2.20.tar.gz">http://www.kernel.org/pub/linux/kernel/v2.2/linux-2.2.20.tar.gz</a></p>
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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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