[Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg
tenebrosus.scriptor at gmail.com
Sat Jan 19 18:02:38 CET 2013
Am 19.01.2013 16:07, schrieb Paolo Giannozzi:
> are you sure you are re-running exactly the same calculation in the
> same conditions?
I checked everything yet another and found that previous version was
linked with ATLAS.
It claims: per-process dynamical memory: 934.9 Mb
Allocates 2.7 Gb and works ok. 5.0.1 with ATLAS also seems to work (of
course, considerably slower). Sorry for the mistake.
> You may further reduce the memory by setting
> "diago_david_ndim=2", or
> 'diagonalization="cg"', as explained in the documentation, setting
> "mixing_ndim" to
> 4 or so.
Thanks a lot for the suggestions! This example is not a limit of our
system sizes in coordination polymers calculations so I'll keep tuning.
Anton S. Lytvynenko,
L.V.Pisarzhevskii Institute of Physical Chemistry of the National
Academy of Sciences of Ukraine.
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