Hi all, There must be something I don't fully understand, by running grompp on a system, I get this:
Estimate for the relative computational load of the PME mesh part: 0.32 Good, that's approximately 1/3, or a 2:1 PP:PME ratio, which is the recommended value for a dodecahedral box. But then I run the dynamics with "mdrun_mpi -np 8" (different cores in a single physical machine) and I get: Initializing Domain Decomposition on 8 nodes [...] Using 0 separate PME nodes I would have expected at least 2 nodes (3:1, 0.25) to be used for PME, so there's obviously something wrong in my assumption. Should I be looking somewhere in the output to find out why? Would it be better to try to get some dedicated PME node(s) (even in a single machine)? Thanks, Ignacio -- 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
