> Thank you, David, > > >> mdrun -multi comes closest, but you have to generate 100 tpr files > first > > Still interesting, I haven't used Gromacs so far. > So this is still ONE Gromacs run, I just have produce 100 tpr files first? > You already see that I am most worried about the initial overhead of an > MD run.
The per-simulation startup cost for an N-size -multi run is essentially the same as the cost for N non-multi runs. You just get lower walltime for the whole job, from the trivial parallelism. Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
