Dear All, We are stuck with an error in domain decomposition for graphene layer, which is periodic in XY plain (periodic_molecules=yes). The system runs perfectly on one node, but when we try to use more than 1 MPI process it crashes regardless of what we do:
Using 2 MPI processes Using 4 OpenMP threads per MPI process ... A list of missing interactions: exclusions of 199319 missing -274 ------------------------------------------------------- Program mdrun_mpi, VERSION 5.0.4 Source code file: /Data/Users/glaville/WORK/TMP/gromacs-5.0.4/src/gromacs/mdlib/domdec_top.c, line: 390 Software inconsistency error: One or more interactions were multiple assigned in the domain decompostion For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- This only happens with the periodic bonds - all other systems runs with no problems on the same cluster. I played with rdd, dd and dds parameters with no result - it gives the same error. Is it a bug or we can overcome this somehow? Any help is appreciated! Sincerely, Semen -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
