Dear developers
Thanks for doing GPUMD. I don't understand the group methods in xyz.in.
The manual mentioned that in 'xyz.in' ,the data for GPUMD, there is
number_of_grouping_methods for grouping different atoms. If I want to heat up a
region in system specially dynamic region like LJ fluid. How to write the
number_of_grouping_methods in xyz.in. How do I choice different methods, I
guess there should be a selection for checking different atom moving to this
region and further reset group number. Also I notice an example 'ensemble
heat_nhc 300 100 10 1 6', the last two parameters 1 6, like reduced units in
LAMMPs, which is 1 of number_of_grouping_methods. The half system has been
sliced into 6 parts, first one part is being heated up. If the atom in first
part moves to others, which group method will allow the
number_of_grouping_methods be changed as atom moving? If I am wrong please help
me, thanks again!
Mingyang Yang
YMYang_2018@xxxxxxx