[Pw_forum] memory problem
giannozz at democritos.it
Wed Nov 5 10:03:30 CET 2008
Prasenjit Ghosh wrote:
> 507.1 Mb was the memory required at the beginning of one of the scf cycles.
> 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.
> 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
Paolo Giannozzi, Democritos and University of Udine, Italy
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