konstantin_kudin at yahoo.com
Sat Dec 4 21:42:39 CET 2004
--- Sergey Lisenkov <proffess at yandex.ru> wrote:
> Thank you very much for your message. It seems this is the same
> problem. So, how to find a solution?
Well, in my case I just stopped reading the wavefunction files, and
the issue went away. My problem occured at the very start, and was easy
to avoid like that.
It is not 100% clear what is really going on in your calculations. It
seems like you get a problem after wavefunction files were already
updated once at the first step. Were they? Perhaps, Paolo Giannozzi
could say something here ... If the cpus are getting shuffled around,
then some print statements could reveal that.
Do you have the same problem if you just use the regular BFGS
optimizer? Is there any reason to stick to an MD style optimization ?
Sorry I cannot be of more help ...
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