Dear Co-users, I have a systems made of simple molecules, KNO3 to say. A classical MD runs to completion on a supercomputer when using 24 CPUs only and fails after few hundreds of ps, not always at the same step, when I increase the number of CPUs to 72, 84, 96 ... "The error message is as follows: " 1 particles communicated to PME node 1 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension x. This usually means that your system is not well equilibrated."
I do know for facts that the system is very well equilibrated since the system had previously been equilibrated with EM on another machine until the energy does not change any more. Is there any brilliant idea out there? Thanks in advance for your help. Regards, Adama ______________________ Dr. Adama Tandia | Modeling & Simulation, Corning INC, Corning, NY 14831 USA | Tel: (+1) 607 248 1036 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
