> You have to > find your optimum making some tests with your settings. To do that you can > start your simulation and interrupt after a while to have some data logged > in the log file. Then, from the information in that log file you can > estimate the time that the whole task will take and compare using more or > less number of processors until you find your optimum value.
Of course, that "while" should be at least of the order of several minutes. There is a set-up cost borne once at the start of the calculation which is not proportional to the length of the calculation, so you need to run long enough to get out of the time period during which it dominates the linear component. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
