[gpaw-users] Speeding up calculation for DFT/MD?

[Ask Hjorth Larsen]

2013/4/20 Ask Hjorth Larsen <asklarsen at gmail.com>:
(...)
> For systems larger than ~40 atoms (at around 15 basis functions /
> atom) you should use ScaLAPACK.  I also ran MD on 150-atom clusters
> (about 2000 MD steps) using a basis set with two s-orbitals, one d
> orbital and a p polarization function.

Sorry, not 2000.  I meant 9000.  It takes a bit more than a week on 8
cores (nehalem), which is a bit more than one minute per MD step (but
I used *very* coarse parameters for the 150 atoms).

Regards
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