<div dir="ltr"><p>It is a compiler bug of some sort, but I also think that piece of code is not completely safe. My version (which has an extra trap for TENS(1)=TENS(2)=TENS(3) and I think is safe) is:</p>!...........DEFINE VXX,VYY,VZZ ACCORDING ABS( TENS) <br> JMAX=1<br> ABSMAX=abs(TENS(1))<br> JMIN=1<br> ABSMIN=ABSMAX<br>!<br> DO 62 JT=2,3 <br> IF( ABS(TENS(JT)).GT.ABSMAX ) THEN <br> JMAX=JT <br> ABSMAX=ABS(TENS(JT)) <br> ENDIF <br> IF( ABS(TENS(JT)).LT.ABSMIN ) THEN <br> JMIN=JT <br> ABSMIN=ABS(TENS(JT)) <br> ENDIF <br> 62 CONTINUE <br> if(jmax .eq. jmin)then<br> JMIDDL=jmax<br> else<br> JMIDDL=6-JMAX-JMIN <br> endif
<p dir="ltr">___________________________<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><br>
<a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Nov 5, 2014 12:59 AM, "Peter Blaha" <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">I don't understand that.<br>
<br>
It can only be a compiler bug (due to optimization), where it<br>
executes the code AFTER the do-loop BEFORE it finishes the do-loop ???<br>
(or you have values for TENS() which are gt. 1000000 or not defined,<br>
since the diagonalization in EIGEN3 went wrong and the test of "RES"<br>
did not catch it ??<br>
<br>
<br>
<br>
Am 04.11.2014 21:52, schrieb Laurence Marks:<br>
> I am getting a sigsev in efg.f with the version on the web (today). I think it is the trap for max/min values, so after<br>
><br>
><br>
> !...........DEFINE VXX,VYY,VZZ ACCORDING ABS( TENS)<br>
> ABSMAX=-1.<br>
> ABSMIN=1000000.<br>
><br>
> I added:<br>
> !<br>
> JMAX=1<br>
> ABSMAX=abs(TENS(1))<br>
> JMIN=1<br>
> ABSMIN=abs(TENS(1))<br>
><br>
> (I seem to remember this one from earlier).<br>
><br>
> --<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> <<a href="http://www.numis.northwestern.edu" target="_blank">http://www.numis.northwestern.edu</a>><br>
> Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a> <<a href="http://MURI4D.numis.northwestern.edu" target="_blank">http://MURI4D.numis.northwestern.edu</a>><br>
> Co-Editor, Acta Cryst A<br>
> "Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
> Albert Szent-Gyorgi<br>
><br>
><br>
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><br>
<br>
--<br>
-----------------------------------------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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