 Re: OpenMX 3.9 ELPA MPI/OpenMP hybrid ( No.1 ) |
- Date: 2020/01/18 17:51
- Name: T. Ozaki
- Hi,
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
http://www.openmx-square.org/openmx_man3.9/node81.html
http://www.openmx-square.org/openmx_man3.9/node82.html
Regards,
TO
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| Re: OpenMX 3.9 ELPA MPI/OpenMP hybrid ( No.2 ) |
- Date: 2020/03/16 06:58
- Name: Pui Wai (Leo) Ma <leo.ma@ukaea.uk>
- Dear Prof. Ozaki,
I tried MPI/OpenMP hybrid using ELPA2. However, it seems there is error.
After some investigation, I guess you may need to edit the line of
elpa_solve_evp_complex_2stage_double_impl.F90: nrThreads = omp_get_max_threads()
elpa_solve_evp_real_2stage_double_impl.F90: nrThreads = omp_get_max_threads()
in the folder "elpa-2018.05.001". They should be
nrThreads = omp_get_num_threads()
instead.
I did set the environmental variable OMP_NUM_THREADS.
Best wishes,
Leo
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| Re: OpenMX 3.9 ELPA MPI/OpenMP hybrid ( No.3 ) |
- Date: 2020/03/28 23:28
- Name: T. Ozaki
- Hi,
After the modification, is the code working well?
Thank you for your cooperation in advance.
Regards,
TO
|
| Re: OpenMX 3.9 ELPA MPI/OpenMP hybrid ( No.4 ) |
- Date: 2020/04/02 17:06
- Name: Pui Wai (Leo) Ma <leo.ma@ukaea.uk>
- Dear Prof. Ozaki,
Before modifcation, it stop running with error message.
After the modification, I think it works. At least, it can run. But I have not checked the efficiency.
Best regards,
Leo
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OpenMX 3.9 ELPA MPI/OpenMP hybrid