output for per-atom vector, the msd

Hi everyone,

Days ago other lammps users recommended me to use msd to get information of melting. Thank you guys!

The problem here is, it does not work because it looks like the lammps code does not work same way as manual said.

Output for “compute msd” is a per-atom vector which, according to manual, could be written to file with dump custom command. This is said in dump command page and in "how to " page. But when I use these lines to output msd for particle 1:

compute disp_p1 part1 msd
compute disp_p2 part2 msd
dump disp_p1 part1 custom 100 msd.*.part1 c_disp_p1

An error comes up: Dump custom compute does not compute per-atom info. I tried also with c_disp_p1[1], same error.

Now, how do you guys output msd? And did I misunderstand anything?

Thank you very much.


The compute msd doc page clearly states that this compute calculates a global vector of length 4, not per-atom vectors.


You may want to look at compute displace/atom, which does

output per-atom info which can be dumped.