[Pw_forum] bug in mm_dispersion.f90

[Javier Fuhr]

Hi,
I think I've found a bug in the calculation of the dispersion
energy/force/stress when doing a parallel calculation with more than one
pool. In mm_dispersion.f90, the sum between the processes is only done
intra_pool but not inter_pool.
Here is a diff between the version 4.1 and a possible corrected one (I'm not
an expert in the paralelization of QE...):
-----------------------------
261c261
<     USE mp_global,    ONLY : mpime , nproc , intra_pool_comm
---
>     USE mp_global,    ONLY : mpime , nproc , intra_pool_comm,
inter_pool_comm
362a363
>       CALL mp_sum ( energy_london , inter_pool_comm )
377c378
<     USE mp_global,    ONLY : mpime , nproc , intra_pool_comm
---
>     USE mp_global,    ONLY : mpime , nproc , intra_pool_comm,
inter_pool_comm
503a505
>       CALL mp_sum ( force_london , inter_pool_comm )
519c521
<     USE mp_global,    ONLY : mpime , nproc , intra_pool_comm
---
>     USE mp_global,    ONLY : mpime , nproc , intra_pool_comm,
inter_pool_comm
660a663
>       CALL mp_sum ( stres_london , inter_pool_comm )
-----------------------------

Regards,
Javier

-- 
Dr. Javier Daniel Fuhr
Grupo Física de Superficies - Div. Colisiones Atómicas
Centro Atómico Bariloche
Bariloche - Argentina
TE : ++54 2944 44 5100  Int. 5524
FAX: ++54 2944 44 5299
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090929/71fb90ee/attachment.html>