The first parameter of the "compute" keyword is NOT the number of grouping
method as specified in the xyz.in file, but the index of the grouping
method. For example, assuming you have two grouping methods as specified in
the xyz.in file, you may want to use either the 0-th grouping method or the
1-st grouping method. In this case, in your xyz.in file, the last parameter
in the first line is 2, but the first parameter of the "compute" keyword
should be 0 or 1.
On Thu, Nov 14, 2019 at 11:23 AM Kick Hsu <kickhsu@xxxxxxxxx> wrote:
Dear GPUMD user:
I want to use the NEMD method to compute the TC of 2D materials.
When I refer to the ex4/ballistic, I find a question:
the first keywords of compute is grouping_method,
it should be same to the number_of_grouping_methods in the xyz.in
(last integer of the first line).
Currently, the command is like blow:
Am I wrong?compute 0 10 100 temperature (line 12 in run.in)
128800 3 2.1 0 0 1 (line 1 in xyz.in)