Hi , thank you for your contribution. Have you tested the 4.1 version and verified that it has a bug ? I mean, have you done a parallel calculation with and w/o pools and seen that they give different results ? Moreover, have you tested your modified version and seen that it is working correctly ? do you have simple example where this can be seen ? best regards, stefano de Gironcoli - SISSA and DEMOCRITOS
Javier Fuhr wrote: > 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 > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
