Hi, > But when use "mdrun -h", the -nt does not exist. > So can the -nt option be used in mdrun?
Just checked and If you have threads turned on (!) when building gromacs then on the help page (mdrun -h) -nt does show up! Otherwise, it's easy to check if you have thread-enabled build or not: just start mdrun on a multicore node and see if it uses one thread or all threads ;) > And if can, how do I use thread based MPI in mdrun? > Can someone show me an mdrun execution example, please? As already the information quoted by you underlines, threading is useful _only_ for multicore parallelism. However, it is not possible to combine threading and MPI at the moment, if that's what you mean by "thread based MPI". If you want to parallelize over multiple machines you'll need to use MPI to parallelize over a single machine's cores as well. I hope this helps! Cheers, -- Szilárd -- 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
