Dear gmx users,
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?
Thanks a lot for any replies to this post
Chaofu Wu, Dr.
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