[Pw_forum] memory problem

Paolo Giannozzi 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

More information about the users mailing list