<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/">http://www.mail-archive.com/</a><span tabindex="-1" id=":45n.48" style class="">wien</span>%40zeus.<span tabindex="-1" id=":45n.49" style class="">theochem</span>.<span tabindex="-1" id=":45n.50" style class="">tuwien</span>.<a href="http://ac.at/msg06175.html">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/">http://www.mail-archive.com/</a><span tabindex="-1" id=":45n.52" style class="">wien</span>%40zeus.<span tabindex="-1" id=":45n.53" style class="">theochem</span>.<span tabindex="-1" id=":45n.54" style class="">tuwien</span>.<a href="http://ac.at/msg06176.html">ac.at/msg06176.html</a> ) but I am running the Wien2k 14.2 version.<br>==========================================================<br></div>   My case.<span tabindex="-1" id=":45n.55" style class="">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 tabindex="-1" id=":45n.57" style class="">Emin</span>, <span tabindex="-1" id=":45n.58" style class="">Emax</span> for matrix elements, <span tabindex="-1" id=":45n.59" style class="">NBvalMAX</span> <br>9             number of choices (columns in *<span tabindex="-1" id=":45n.60" style class="">outmat</span>): 2: hex or <span tabindex="-1" id=":45n.61" style class="">tetrag</span>. case<br>1             Re xx<br>2             Re <span tabindex="-1" id=":45n.62" style class="">yy</span><br>3             Re <span tabindex="-1" id=":45n.63" style class="">zz</span><br>4             Re <span tabindex="-1" id=":45n.64" style class="">xy</span><br>5             Re <span tabindex="-1" id=":45n.65" style class="">xz</span><br>6             Re <span tabindex="-1" id=":45n.66" style class="">yz</span><br>7             <span tabindex="-1" id=":45n.67" style class="">Im</span> <span tabindex="-1" id=":45n.68" style class="">xy</span><br>8             <span tabindex="-1" id=":45n.69" style class="">Im</span> <span tabindex="-1" id=":45n.70" style class="">xz</span><br>9             <span tabindex="-1" id=":45n.71" style class="">Im</span> <span tabindex="-1" id=":45n.72" style class="">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 tabindex="-1" id=":45n.73" style class="">forrtl</span>: severe (174): <span tabindex="-1" id=":45n.74" style class="">SIGSEGV</span>, segmentation fault occurred<br>Image              PC                Routine            Line        Source             <br><span tabindex="-1" id=":45n.75" style class="">opticc</span>             00000000004DEC19  Unknown               Unknown  Unknown<br><span tabindex="-1" id=":45n.76" style class="">opticc</span>             00000000004DD4EE  Unknown               Unknown  Unknown<br><span tabindex="-1" id=":45n.77" style class="">opticc</span>             0000000000490C42  Unknown               Unknown  Unknown<br><span tabindex="-1" id=":45n.78" style class="">opticc</span>             000000000044F138  Unknown               Unknown  Unknown<br><span tabindex="-1" id=":45n.79" style class="">opticc</span>             000000000045327B  Unknown               Unknown  Unknown<br><span tabindex="-1" id=":45n.80" style class="">libpthread</span>.so.0    00002AAAAAF55810  Unknown               Unknown  Unknown<br><span tabindex="-1" id=":45n.81" style class="">opticc</span>             00000000004228BA  <span tabindex="-1" id=":45n.82" style class="">planew</span>_                   164  <span tabindex="-1" id=":45n.83" style class="">planew</span>_<span tabindex="-1" id=":45n.84" style class="">tmp</span>.f<br><span tabindex="-1" id=":45n.85" style class="">opticc</span>             00000000004324F2  mom_mat_                  588  <span tabindex="-1" id=":45n.86" style class="">sph</span>-UP_<span tabindex="-1" id=":45n.87" style class="">tmp</span>.f<br><span tabindex="-1" id=":45n.88" style class="">opticc</span>             000000000041CA26  MAIN__                    453  <span tabindex="-1" id=":45n.89" style class="">opmain</span>.f<br><span tabindex="-1" id=":45n.90" style class="">opticc</span>             0000000000403606  Unknown               Unknown  Unknown<br><span tabindex="-1" id=":45n.91" style class="">libc</span>.so.6          00002AAAAB385C36  Unknown               Unknown  Unknown<br><span tabindex="-1" id=":45n.92" style class="">opticc</span>             00000000004034F9  Unknown               Unknown  Unknown<br>==========================================================<br><br></div>   Many thanks,<br></div>               Luis<br></div>