[lammps-users] Dump command

LAMMPS LAMMPS Mailing List Mirror
1

Steve,

If i have a structure with 100 atoms simulated for 10000 timesteps, Is there anyway i can output the velocities of each atom at different timesteps in separate files??

I mean using dump, we can output the velocities of all atoms at a particular timestep, but i want the otherway around. Say, in this case i want 100 different files, each having the velocties of a particular atom at each timestep instead of 10000 files each having the velocites of 100 atoms at that particular timestep

Thanks
Ajit

2

You can't do this with LAMMPS. It would require
having 100 files open, and there's no reason 100
couldn't become a million.

I'd do it with a post-processing script. In Pizza.py
it would be 5-10 lines of code to create the files
you want.

Steve