Dear users, I have installed gromacs with MPI instead of its native tMPI and I am encountering the following error: "Fatal error: 4 particles communicated to PME rank 5 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension y. This usually means that your system is not well equilibrated."
I am using 8 MPI ranks with 4 omp threads per rank (it was the configuration used on the same machine by tMPI), but I also tried 4 ranks with 8 threads, but it did not solve the problem. I don't think this is an issue related to my system because the same system run with the native tMPI works properly (it has already been termalized and gradually equilibrated); neverthless I tried to reduce dt and temperature but without any benefit. Does anybody have any suggestions? Thanks in advance Stefano -- Stefano GUGLIELMO PhD Assistant Professor of Medicinal Chemistry Department of Drug Science and Technology Via P. Giuria 9 10125 Turin, ITALY ph. +39 (0)11 6707178 -- 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.