[gmx-users] computation/memory modifications
nt_mahmood at yahoo.com
Fri Mar 9 19:21:39 CET 2018
I want to do some tests on the lysozyme tutorial. Assume that the tutorial with the default parameters which is run for 10ps, takes X seconds wall clock time. If I want to increase the wall clock time, I can simply run for 100ps. However, that is not what I want.
I want to increase the amount of computation for every step, e.g. 1ps. Therefore I want another run for 10ps which takes Y seconds wall clock time where Y>X. I also want to increase the memory usage for each step compared to the default values in the tutorial.
May I know which parameters are chosen for those purposes?
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