[Wien] Error in lapw2 running in the LDA+U calculation in parallel mode
hassan jamnejad
hassan.jamnejad at gmail.com
Fri Jan 1 21:14:14 CET 2016
Dear Prof. Peter Blaha,
I want to do a LDA+U calculation for a compound, First I ran SCF
calculation using 4 x 8 (= 32 processors) in my cluster . But the job
terminates with the following errors
in dayfile:
*** LAPW2 crashed!*
*1.6u 3.1s 0:07.72 61.7% 0+0k 0+1776io 0pf+0w*
*error: command /home/pars/wien2k/13.1/lapw2para -up uplapw2.def failed*
in Lapw2.error file:
*** testerror: Error in Parallel LAPW2*
in upsumpara.error file:
*Error in SUMPARA *
in the same time if I run LDA+U calculation in serial mode the SCF
calculation was run successfully. Also when I just run LDA calculation in
parallel mode the SCF calculation was run successfully too. This means
neither LDA+U calculation nor parallel calculation have problem. Meanwhile
I searched in the mail list. I found some similar errors, but I could not
find my answer. Please suggest me how to rectify above errors?
Thanks in advance
Regards
H. Jamnejad
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