<div dir="ltr"><div><div>   More information that can be important : the error occurs for some "magic" K-grid numbers, even if a try less points than in a previous successful "optic" calculation for the same system.<br></div>   All the best,<br></div>                 Luis<br><div><div><div><div><div class="gmail_extra"><br><br><div class="gmail_quote">2015-01-26 9:23 GMT-02:00 Luis Ogando <span dir="ltr"><<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div>Dear Wien2k community,<br><br></div>   I am getting an error when using OPTIC in parallel that was previously reported in the mailing list ( <a href="http://www.mail-archive.com/" target="_blank">http://www.mail-archive.com/</a><span>wien</span>%40zeus.<span>theochem</span>.<span>tuwien</span>.<a href="http://ac.at/msg06175.html" target="_blank">ac.at/msg06175.html</a> ).<br></div>   It looks like it should be solved in the latest version of Wien2k ( <a href="http://www.mail-archive.com/" target="_blank">http://www.mail-archive.com/</a><span>wien</span>%40zeus.<span>theochem</span>.<span>tuwien</span>.<a href="http://ac.at/msg06176.html" target="_blank">ac.at/msg06176.html</a> ) but I am running the Wien2k 14.2 version.<br>==========================================================<br></div>   My case.<span>inop</span> is (some redundant choices for checking purposes):<br><br>99999    1       number of k-points, first k-point<br>-7.0 5.0 702  <span>Emin</span>, <span>Emax</span> for matrix elements, <span>NBvalMAX</span> <br>9             number of choices (columns in *<span>outmat</span>): 2: hex or <span>tetrag</span>. case<br>1             Re xx<br>2             Re <span>yy</span><br>3             Re <span>zz</span><br>4             Re <span>xy</span><br>5             Re <span>xz</span><br>6             Re <span>yz</span><br>7             <span>Im</span> <span>xy</span><br>8             <span>Im</span> <span>xz</span><br>9             <span>Im</span> <span>yz</span><br>OFF           ON/OFF   writes MME to unit 4 <br>==========================================================<br></div>   The error message is (just once in a 12 processors k-point parallel job):<br><br><span>forrtl</span>: severe (174): <span>SIGSEGV</span>, segmentation fault occurred<br>Image              PC                Routine            Line        Source             <br><span>opticc</span>             00000000004DEC19  Unknown               Unknown  Unknown<br><span>opticc</span>             00000000004DD4EE  Unknown               Unknown  Unknown<br><span>opticc</span>             0000000000490C42  Unknown               Unknown  Unknown<br><span>opticc</span>             000000000044F138  Unknown               Unknown  Unknown<br><span>opticc</span>             000000000045327B  Unknown               Unknown  Unknown<br><span>libpthread</span>.so.0    00002AAAAAF55810  Unknown               Unknown  Unknown<br><span>opticc</span>             00000000004228BA  <span>planew</span>_                   164  <span>planew</span>_<span>tmp</span>.f<br><span>opticc</span>             00000000004324F2  mom_mat_                  588  <span>sph</span>-UP_<span>tmp</span>.f<br><span>opticc</span>             000000000041CA26  MAIN__                    453  <span>opmain</span>.f<br><span>opticc</span>             0000000000403606  Unknown               Unknown  Unknown<br><span>libc</span>.so.6          00002AAAAB385C36  Unknown               Unknown  Unknown<br><span>opticc</span>             00000000004034F9  Unknown               Unknown  Unknown<br>==========================================================<br><br></div>   Many thanks,<br></div>               Luis<br></div>
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