[gmx-users] computation/memory modifications

[Mahmood Naderan]

No idea? Any feedback is appreciated.


Regards,
Mahmood 

    On Friday, March 9, 2018, 9:47:33 PM GMT+3:30, Mahmood Naderan <nt_mahmood at yahoo.com> wrote:  
 
 Hi,
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?

Regards,
Mahmood