Proposed Feature: Extending the compute Command to Output Group Centroids for Thermal Conductivity Calculations

[Astro093]

When conducting NEMD simulations, the compute command provides the temperature of each defined group. Typically, these temperature values are then graphed against the spatial positions within the system to determine thermal conductivity. It would be beneficial if the compute command could also output the time-averaged spatial location (centroid) for each group.

[luowh35]

hi @Astro093, I added a compute_chunk command, which can compute the mass density of each chunk, maybe you can have a try

[Astro093]

Dear @luowh35, I tested your compute_chunk command against the temperature from the compute command. They are consistent. I hope this command will help to reduce error during post-processing among GPUMD users. Thank you.