Dear Colleagues, I want to run wien2k_07.3 in mpi parallelization. The lapw0para is OK. However, lapw1para stop with error.
My .machines file is as following: --------.machines-------- # 1:node17.emlab 1:node13.emlab lapw0:node17.emlab node13.emlab lapw1:node17.emlab node13.emlab lapw2:node17.emlab node13.emlab granularity:1 extrafine:1 ----------------------------- The case.dayfile is as following: --------case.dayfile-------- > lapw1 -up -p (03:10:34) starting parallel lapw1 at Sat Jan 26 03:10:3 4 EST 2008 -> starting parallel LAPW1 jobs at Sat Jan 26 03:10:34 EST 2008 Sat Jan 26 03:10:34 EST 2008 -> Setting up case case for parallel execution Sat Jan 26 03:10:34 EST 2008 -> of LAPW1 Sat Jan 26 03:10:34 EST 2008 -> running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine set 0.083u 0.415s 0:00.43 113.9% 0+0k 0+200io 0pf+0w error: command /home/opt/wien2k_AMD/lapw1para -up uplapw1.def failed > stop error -------------------------------------- If I run "/home/opt/wien2k_AMD/lapw1para -up uplapw1.def" directly, the stdout is following: --------stdout of lapw1para-------- starting parallel lapw1 at Sat Jan 26 03:18:19 EST 2008 -> starting parallel LAPW1 jobs at Sat Jan 26 03:18:19 EST 2008 Sat Jan 26 03:18:19 EST 2008 -> Setting up case case for parallel execution Sat Jan 26 03:18:19 EST 2008 -> of LAPW1 Sat Jan 26 03:18:19 EST 2008 -> running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine set @: Expression Syntax. ------------------------------------------ The last line seems to be the error message. I trace into the script lapw1para and locate that the error occurs at following segment: --------lapw1para-------- # modify weights set i = 1 set sumn = 0 while ($i <= $#weigh) @ weigh[$i] *= $klist @ weigh[$i] /= $sumw @ weigh[$i] /= $granularity if ($weigh[$i] == 0 ) then @ weigh[$i] ++ # oops, we divided by too big a number endif @ sumn += $weigh[$i] @ i ++ end ------------------------------------ However, k-point parallelization is OK for lapw1. I sincerely appreciate any reply. Best regards, Xu Zuo -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080126/dcb28f76/attachment.html