[gpaw-users] re-running same calculation and how to properly tear down a calculation

[Nichols A. Romero]

Hi,

I am trying to track down a subtle GPAW reproducibility issue.

I am repeating the same calculation within a single instance of the GPAW Python interpreter, but I am not sure that I am cleaning up correctly after each calculation. I thought if I did:

del calc
del bulk

at the end of the calculation it would release the memory, but apparently it is not because the calculation is running out of memory after the first iteration.

Here is my script:
http://en.pastebin.ca/2252090

-- 
Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
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(630) 252-3441