[ase-users] speeding up thermochemistry calculations

[Claudio A. Perottoni]

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

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Claudio A. Perottoni

Universidade de Caxias do Sul
Programa de Pós-Graduação em Engenharia e Ciência dos Materiais
Rua Francisco Getúlio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
Phone: +55 54 3218-2607

Universidade de Caxias do Sul
IMC - Instituto de Materiais Cerâmicos
Rua Irmão Moretto, 75
95765-000  Bom Princípio - RS - Brazil
Phone: +55 51 3634-1100

http://www.ucs.br/ccet/defq/caperott/
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