[Pw_forum] Restarting phonon calculation with images, possibility of changing the number of images
thomas.brumme at mpsd.mpg.de
Fri Sep 2 12:01:15 CEST 2016
I have a question concerning the restart possibilities with image
parallelization in a phonon calculation.
I have the problem that for some of the images the calculation did not
converge. I know that I can achieve
convergence by reducing the mixing since I encountered the problem
before for exactly the same system.
Yet, now, as some of the images are finished with their task (or close
to), I have only the possibility of either
using only one image copying the dynmat.$iq.$ir.xml files to the
_ph0/*.phsave/ directory, or to restart using
the same number of images and live with the fact that some images will
Or is there a third possibility I don't know? Wouldn't it be better to
first check what has already been done
and then distributing the work among the images? Or is this too hard to
code? (I haven't looked at this part
of the code yet)
OK, I think I could also use some kind of GRID parallelization and
create some input files by hand, setting
the start_irr, start_q, and so on, but this is rather tedious since I
have a big system and a q-point grid...
So, again the (maybe stupid) question: Is there another possibility?
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
Tel: +49 (0)40 8998 6557
email: Thomas.Brumme at mpsd.mpg.de
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