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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130119/62db2a98/attachment.html
