Hi,<br>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.<br>
Here is a diff between the version 4.1 and a possible corrected one (I'm not an expert in the paralelization of QE...):<br>-----------------------------<br>261c261<br>< USE mp_global, ONLY : mpime , nproc , intra_pool_comm<br>
---<br>> USE mp_global, ONLY : mpime , nproc , intra_pool_comm, inter_pool_comm<br>362a363<br>> CALL mp_sum ( energy_london , inter_pool_comm )<br>377c378<br>< USE mp_global, ONLY : mpime , nproc , intra_pool_comm<br>
---<br>> USE mp_global, ONLY : mpime , nproc , intra_pool_comm, inter_pool_comm<br>503a505<br>> CALL mp_sum ( force_london , inter_pool_comm )<br>519c521<br>< USE mp_global, ONLY : mpime , nproc , intra_pool_comm<br>
---<br>> USE mp_global, ONLY : mpime , nproc , intra_pool_comm, inter_pool_comm<br>660a663<br>> CALL mp_sum ( stres_london , inter_pool_comm )<br>-----------------------------<br><br>Regards,<br>Javier<br clear="all">
<br>-- <br>Dr. Javier Daniel Fuhr<br>Grupo Física de Superficies - Div. Colisiones Atómicas<br>Centro Atómico Bariloche<br>Bariloche - Argentina<br>TE : ++54 2944 44 5100 Int. 5524<br>FAX: ++54 2944 44 5299 <br>