[ase-users] speeding up thermochemistry calculations

[Eric Hermes]

On Mon, 2017-03-20 at 09:28 -0300, Claudio A. Perottoni via ase-users
wrote:
> Dear ASE Users,
> 
> I am using ase.thermochemistry.CrystalThermo class to calculate the 
> Helmholtz free energy of crystals and I wonder is there any way to
> speed 
> up these calculations. It is taking over a day to calculate the 
> Helmholtz free energy of a 64 atom unit cell, replicated to a 5x5x5 
> supercell, in a 20-core shared-memory machine using numpy compiled 
> against multithreading OpenBLAS.  Comments on this execution time
> and 
> how to improve this performance  would be very much appreciated!
> 
> Best regards,
> 
> Claudio

Claudio,

Can you please provide an example script that exhibits this problem? If
possible, a smaller example (one that still takes longer to run than
expected) would be preferable.

Eric