> I am performing a MD simulation of a polymer film using GROMACS-4.0.7. My > computer has a four-core CPU, which enables the parallel implementation. At > first, I used mpimdrun to simulate the system, only to find with -v that the > vol is too small (about 0.2) and the imb F is too big (over 150%) so about 4 > days is required for finishing 4ns MD. However, when I turn to non-parallel > mdrun, only half of the time (about 2 days) is required for finishing the > same task. Is it reasonable? How to explain it?
Very easily. You have a small polymer in the system. Dr. Vitaly Chaban -- gmx-users mailing list [email protected] http://lists.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
