The write_data or write_restart

--- Treść przekazanej wiadomości ---
Temat: Re: [lammps-users] The write_data or write_restart
Nadawca: Bartlomiej Czerwinski <[email protected]>
Adresat: Stefan Paquay <[email protected]>

If you want to do it in more controlled way you can use dump command to create 2 files including positions and velocities of atoms at the end of simulation, respectively.

Here is an example:
dump pos all custom ${end} pos_filename id type q x y z
dump_modify pos format "%5d %d %13.10f %17.12f %17.12f %17.12f"
dump_modify pos sort id

dump vel all custom ${end} vel_filename id vx vy vz
dump_modify vel format "%5d %18.15f %18.15f %18.15f"
dump_modify vel sort id

${end} refers to end of simulation.

Note that those files also include positions and velocities at step 0.

Bartlomiej

W dniu 2015-01-31 o 11:51, Stefan Paquay pisze: