| Re: OpenMX 3.9 ELPA MPI/OpenMP hybrid ( No.1 )|
- Date: 2020/01/18 17:51
- Name: T. Ozaki
ELPA2 (Ver. 2018.05.001) has been integrated in OpenMX Ver. 3.9 as a built-in subroutine.
So, the MPI/OpenMP hybrid diagolization by ELPA2 is also supported.
We performed benchmark calculation of the MPI version on our computational enviroments,
and found that the performance of ELPA2 seems to be comparable to ELPA1 on our limited
computational enviroments and setting. Note that we did not test the hybrid mode.
If you find the better performance of ELPA2, please let us know your experience so that
other users can also gain the performance enhancement by ELPA2.
For the cluster and band diagonalization methods, either ELPA1 or ELPA2 can be chosen by the following keyword:
scf.eigen.lib elpa1 # elpa1|elpa2, default=elpa1
The default choice is ELPA1.
Related information can be found at