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<TITLE>NWChem Known Bugs in version 4.6</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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<h1>NWChem Known Bugs in version 4.6</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 4.6. 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="#1">Runtime problems with the BAND
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module using PGI compilers</a></li>
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<li> <a href="#2">Runtime problems with the PAW module using PGI compilers</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="#4">Problem in TI/PME evaulations</a></li>
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<li> <a href="#5">Possible compile problems with True64 Compaq Fortran</a></li>
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<li> <a href="#6">Medium and large size calculation under Linux produce NaNs</a></li>
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<li> <a href="#7">FPU corruption on IA64 Linux</a></li>
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<li> <a href="#8">Problem with rabuck option in DFT open shell runs</a></li>
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<li> <a href="#9">Problem with geometries the first time forces are called in QMD runs</a></li>
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<li> <a href="#10">Analytical gradients not available for metaGGA functionals</a></li>
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<li> <a href="#11">Numerical precision of the DFT code</a></li>
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<li> <a href="#12">Z-matrix failure</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>
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<a name="1"></a><font color="purple">Runtime problems with the BAND
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module using Portland Group compilers on AMD Opteron and Intel x86:</font></p>
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<p>
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the BAND module compiled using PGI compilers generates incorrect
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results, therefore the BAND module of NWChem 4.6 is not active when
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compiling with PGI compilers.
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</p>
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<hr>
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<p><a name="2"></a><font color="purple">Runtime problems with the PAW module using Portland Group compilers on AMD Opteron and Intel x86:</font></p>
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<p>
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the PAW module compiled using PGI compilers generates incorrect
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results, therefore the PAW module of NWChem 4.6 is not active when
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compiling with PGI compilers.
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</p>
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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="4"></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="5"></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="6"></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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<hr><p>
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<a name="7"></a><font color="purple">FPU corruption on IA64 Linux:</font></p>
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<p>
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A kernel bug in the FPU management can cause wrong NWChem result on
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IA64 Linux boxes. More information at:
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<a href="http://www.gelato.unsw.edu.au/linux-ia64/0305/5681.html">
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http://www.gelato.unsw.edu.au/linux-ia64/0305/5681.html</a>
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<a href="http://lia64.bkbits.net:8080/linux-ia64-2.4/cset@1.930.112.42">
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http://lia64.bkbits.net:8080/linux-ia64-2.4/cset@1.930.112.42</a>
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</p>
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<hr><p>
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<a name="8"></a><font color="purple">Problem with rabuck option in DFT open shell runs</font></p>
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<p>
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A bug in the rabuck convergence option can cause DFT open shell runs
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to fail as described in</p>
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<a href="http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/05/0011.Rabuck_bug_">
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http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/05/0011.Rabuck_bug_</a>
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<p>A fix has been put in the NWChem 4.6 source, but not in the NWChem
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4.6 binaries available for download.
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</p>
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<hr><p>
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<a name="9"></a><font color="purple">Problem with geometries the first time forces are called in QMD runs</font></p>
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<p>A bug in the Quantum Molecular Dynamics code is described in</p>
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<a href="http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/07/0046.QMD_--_quantum_mechanical_dynamics_probl">
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http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/07/0046.QMD_--_quantum_mechanical_dynamics_probl</a>
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<p>A fix is available on request and is currently available in the latest NWChem Source code distribution.
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The fix is not available in the NWChem 4.6 binaries.
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</p>
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<! src/cafe/cf_rdgeom.F v1.10.2.1, src/cafe/cf_init.F v1.104.2.1 and src/nwmd/md_common.fh v1.84.2.1>
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</p>
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<hr><p>
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<a name="10"></a><font color="purple">Analytical gradients not available for metaGGA functionals</font></p>
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<p>Analytical gradients for metaGGA functionals (xpkzb99, cpkzb99,
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xtpss03 and ctpss03) have not been coded yet. Therefore, numerical
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gradients need to specified in the input file for metaGGA functionals,
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e.g.</p>
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<p>task dft optimize numerical</p>
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<p> More details in</p>
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<a href="http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/08/0011.Re:_TPSS">
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http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/08/0011.Re:_TPSS</a>
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<p>A fix will be available in the next release.
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</p>
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<hr><p>
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<a name="11"></a><font color="purple">Numerical precision of the DFT code</font></p>
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<p> A bug in the grid-based integration of the XC potential can cause
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inaccurate results. A patch is available
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</p>
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<p> Patch <a href="http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.6/grid_signf.patch">grid_signf.patch</a>
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<p> Install script <a href="http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.6/grid_signf.install">grid_signf.install</a>
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<p>Manual installation </p>
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<p>1) cd $NWCHEM_TOP</p>
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<p>2) cd ..</p>
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<p>3) wget http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.6/grid_signf.patch</p>
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<p>4) patch -p0 < grid_signf.patch</p>
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<p>5) cd nwchem-4.6/src/nwdft/grid</p>
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<p>6) make</p>
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<p>7) cd ../..</p>
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<p>8) make link</p>
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</p>
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</p>
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<hr>
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<hr><p>
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<a name="12"></a><font color="purple">Z-matrix failure</font></p>
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<p> A bug was present in the z-matrix routines as described in
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<a href="http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/09/0034.z-matrix_oddity">http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/09/0034.z-matrix_oddity</a><p>
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A patch is now available
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</p>
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<p> Patch <a href="http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.6/geom_hnd.patch">geom_hnd.patch</a>
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<p>Installation </p>
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<p>1) cd $NWCHEM_TOP</p>
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<p>2) cd ..</p>
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<p>3) wget http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.6/geom_hnd.patch</p>
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<p>4) patch -p0 < geom_hnd.patch</p>
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<p>5) cd nwchem-4.6/src/geom</p>
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<p>6) make</p>
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<p>7) cd ../..</p>
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<p>8) make link</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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