Hi, Users issue the command "mdrun -v" and that will automatically read input files in the working directory. There are two issue with that which I am not aware of the solution.
1- How the number of cores can be changed? 2- Viewing the output of "top" command, it is saying that mdrun uses 400% cpu. That mean 4 cores are occupied. Problem is that we prefer to see four processes each consumes 100% cpu. Why? Because in the first situation, PBS wrongly sees that one cores is used (while 4 cores are used), but in the later, it will correctly sees 4 cores. As I read the documentation, I think the replacement of "mdrun -v" should be mpirun -np N mdrun -v Am I correct? Regards, Mahmood -- 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.
