Dear Colleagues,<br><br>I want to run wien2k_07.3 in mpi parallelization. The lapw0para is OK. However, lapw1para stop with error.<br><br>My .machines file is as following:<br>--------.machines--------<br>#<br>1:node17.emlab<br>
1:node13.emlab<br>lapw0:node17.emlab node13.emlab<br>lapw1:node17.emlab node13.emlab<br>lapw2:node17.emlab node13.emlab<br>granularity:1<br>extrafine:1<br>-----------------------------<br><br>The case.dayfile is as following:<br>
--------case.dayfile--------<br>> lapw1 -up -p (03:10:34) starting parallel lapw1 at Sat Jan 26 03:10:3<br>4 EST 2008<br>-> starting parallel LAPW1 jobs at Sat Jan 26 03:10:34 EST 2008<br>Sat Jan 26 03:10:34 EST 2008 -> Setting up case case for parallel execution<br>
Sat Jan 26 03:10:34 EST 2008 -> of LAPW1<br>Sat Jan 26 03:10:34 EST 2008 -> <br>running LAPW1 in parallel mode (using .machines)<br>Granularity set to 1<br>Extrafine set<br>0.083u 0.415s 0:00.43 113.9% 0+0k 0+200io 0pf+0w<br>
error: command /home/opt/wien2k_AMD/lapw1para -up uplapw1.def failed<br><br>> stop error<br>--------------------------------------<br><br>If I run "/home/opt/wien2k_AMD/lapw1para -up uplapw1.def" directly, the stdout is following:<br>
--------stdout of lapw1para--------<br>starting parallel lapw1 at Sat Jan 26 03:18:19 EST 2008<br>-> starting parallel LAPW1 jobs at Sat Jan 26 03:18:19 EST 2008<br>Sat Jan 26 03:18:19 EST 2008 -> Setting up case case for parallel execution<br>
Sat Jan 26 03:18:19 EST 2008 -> of LAPW1<br>Sat Jan 26 03:18:19 EST 2008 -> <br>running LAPW1 in parallel mode (using .machines)<br>Granularity set to 1<br>Extrafine set<br>@: Expression Syntax.<br>------------------------------------------<br>
<br>The last line seems to be the error message. I trace into the script lapw1para and locate that the error occurs at following segment:<br>--------lapw1para--------<br># modify weights<br>set i = 1<br>set sumn = 0<br>while ($i <= $#weigh)<br>
@ weigh[$i] *= $klist<br> @ weigh[$i] /= $sumw<br> @ weigh[$i] /= $granularity<br> if ($weigh[$i] == 0 ) then<br> @ weigh[$i] ++ # oops, we divided by too big a number<br> endif<br> @ sumn += $weigh[$i]<br>
@ i ++<br>end<br>------------------------------------<br><br>However, k-point parallelization is OK for lapw1.<br><br>I sincerely appreciate any reply. <br><br><br>Best regards,<br><br>Xu Zuo<br>