[Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg

Антон Литвиненко 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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