[Pw_forum] memory problem
prasenjit.jnc at gmail.com
Wed Nov 5 10:22:02 CET 2008
> 507.1 Mb was the memory required at the beginning of one of the scf
> > Then the job was exited because the calculation time was over.......Then
> > I restart the calculation and the memory requirement jumps to 1867.8 Mb
> so there is something strange when restarting.
Yes, but what is it? Can you please suggest some possible things to check
> > Do you mean that from one scf cycle to another scf cycle, the memory can
> > increase while for different scf steps in an scf cycle it should take
> > more or less the same max. memory??
> it depends on what you call a "cycle" and what you call a "step" ...
> Anyway: actually the memory needed by self-consistency is allocated
> at the beginning of the scf calculation, not during it, so the
> allocated memory should never increase
So why does it increase??
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