<p>N.B., unless Peter can do the essl coversions, I can only add to the mixer which will be in the next release (which is better than the current one).</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Mar 19, 2013 8:32 PM, "Laurence Marks" <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<p>Hmmmm, this is tricky. Based upon the links below it looks like essl uses non-standard lapack versions.</p>
<p><a href="http://www.cpmd.org:81/pipermail/cpmd-list/2006-December/003584.html" target="_blank">http://www.cpmd.org:81/pipermail/cpmd-list/2006-December/003584.html</a><br>
<a href="http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?2.45" target="_blank">http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?2.45</a></p>
<p>To handle this, I see two options:<br>
a) Someone with access to essl works (i can help) to add "#ifdef essl" to the mixer routines. Since I have no access to aix/essl I cannot do this.<br>
b) You, and perhaps others switch to standard lapack for the mixer.</p>
<p>I believe essl should conform to the published standard.</p>
<p>N.B., there may be a problem if essl decides to do its own error handling with, for instance, eigenvalues of singular matrices. These are supposed to fail and if essl crashes out the mixer will fail.</p>
<p>N.N.B. In emergency you can try regressing to MSEC1 although this is not as good as MSR1 & MSR1a. This will let you know if the other codes are working.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Mar 19, 2013 7:15 PM, "Oliver Albertini" <<a href="mailto:ora@georgetown.edu" target="_blank">ora@georgetown.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr"><font size="4">Dear WIEN2k users, </font>
<div><font size="4"><br>
</font></div>
<div><font size="4">I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to make some changes to SRC's in order to finish the compilation. These were mostly issues with xlf like syntax. 9.2 was the most recent version before this.</font></div>
<div><font size="4"><br>
</font></div>
<div><font size="4">To check the program, ran NiO 2x2x2 supercell.</font></div>
<div><font size="4">init_lapw went well, and upon running runsp_lapw, got the following output:</font></div>
<div><br>
</div>
<div>
<div># runsp_lapw </div>
<div>hup: Command not found.</div>
<div>STOP LAPW0 END</div>
<div>STOP LAPW1 END</div>
<div>STOP LAPW1 END</div>
<div>STOP LAPW2 END</div>
<div>syntax error on line 1 stdin</div>
<div>STOP LAPW2 END</div>
<div>syntax error on line 1 stdin</div>
<div>STOP CORE END</div>
<div>STOP CORE END</div>
<div>STOP MIXER END</div>
<div>Sending nohup output to nohup.out.</div>
<div>hup: Command not found.</div>
<div>STOP LAPW0 END</div>
<div>STOP LAPW1 END</div>
<div>STOP LAPW1 END</div>
<div>STOP LAPW2 END</div>
<div>syntax error on line 1 stdin</div>
<div>STOP LAPW2 END</div>
<div>syntax error on line 1 stdin</div>
<div>STOP CORE END</div>
<div>STOP CORE END</div>
<div>STOP MIXER END</div>
<div>Sending nohup output to nohup.out.</div>
<div>hup: Command not found.</div>
<div>STOP LAPW0 END</div>
<div>STOP LAPW1 END</div>
<div>STOP LAPW1 END</div>
<div>STOP LAPW2 END</div>
<div>syntax error on line 1 stdin</div>
<div>STOP LAPW2 END</div>
<div>syntax error on line 1 stdin</div>
<div>STOP CORE END</div>
<div>STOP CORE END</div>
<div>STOP 1</div>
<div><br>
</div>
<div>> stop error</div>
<div><br>
</div>
<div><br>
</div>
<div><font size="4">I ran a few more times with '-NI' and got a few more cycles out. The energies are reasonable in comparison with other machines. in mixer.error, the following was printed:</font></div>
<div><br>
</div>
<div>Error in MIXER</div>
<div><br>
</div>
<div><font size="4">Also , the NiO.output2up/dn files have the line 'no read error', and NiO.outputm says the following:</font></div>
<div><br>
</div>
<div>
<div>DGEEV : 2538-2099</div>
<div>End of input argument error reporting. For more information, refer to</div>
<div>Engineering and Scientific Subroutine Library Guide and Reference (SA22-7904).</div>
<div><br>
</div>
<div>DGEEV : 2538-2604</div>
<div>Execution terminating due to error count for error number 2099.</div>
<div><br>
</div>
<div><font size="4">Finally, the dayfile reveals the following error:</font></div>
<div><br>
</div>
<div>error: command /usr/bin/WIEN2k/12.1/mixer mixer.def failed<br>
</div>
<div><br>
</div>
<div><font size="4">mixer was the last program that I compiled, and I had to install a 64-bit version of LAPACK to make this work, since the routines dggglm and dgelsy were coming back as undefined symbols.</font></div>
<div><font size="4"><br>
</font></div>
<div><font size="4">I look forward to hearing suggestions. </font></div>
<div><font size="4"><br>
</font></div>
<div><font size="4">Sincerely, <br>
<br>
Oliver Albertini</font></div>
</div>
</div>
</div>
</div>
</blockquote></div>
</blockquote></div>