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 F?sica de Superficies - Div. Colisiones At?micas Centro At?mico Bariloche Bariloche - Argentina TE : ++54 2944 44 5100 Int. 5524 FAX: ++54 2944 44 5299 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090929/71fb90ee/attachment.htm
