[Wien] Endless cycle in complex calculation

[Jorissen Kevin]

Is it actually doing something or just hanging?  (check with top or ps to see the % of CPU it is using).
 
 
Just a guess :
go into the working directory and do
rm .lock*
 
 
If that doesn't help : just kill lapw2para.
Check its output files : perhaps they look allright (this happens rarely, that all the remote parallel jobs have finished, but the main script somehow fails to finish).  In that case -  but only if you are sure - you can continue the calculation (run -s lcore).
 
 
If you are not sure (and anyway, why take the risk since your calculation is normally so fast?) : kill it, and restart from lapw2 (rm .lock*, run -s lapw2).
 
 
Does this help you?
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Shu Miao
Verzonden: wo 10-11-2004 20:20
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Endless cycle in complex calculation



Dear Wien users,
My material contains 12 atoms (3 Li, 3 Mn, 6 O) in one unit cell. There is
no inversion centre, so Wien2k runs complex calculation. The mixing factor
is changed to 0.05 to increase the convergence rate. During the SCF
iterations, the first 80 cycles finished very fast (each one took about 15
minutes since I use parallel calculation). However, in the 81st cycle,
the lapw2cpara -c seems to be endless. It has already taken 24 hours and
is still running. Is it  normal for so long? I think there is something
wrong but don't where it is. Please give me some clues to determine or
solve it. I can post the files if you need.

Many thanks

Shu Miao

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