force.out

This file contains the per-atom forces of the atoms sampled at a given frequency. It is produced when invoking dump_force keyword.

File format

fx_1(1) fy_1(1) fz_1(1)
fx_2(1) fy_2(1) fz_2(1)
...
fx_N(1) fy_N(1) fz_N(1)
fx_1(2) fy_1(2) fz_1(2)
vx_2(2) fy_2(2) fz_2(2)
...
fx_N(2) fy_N(2) fz_N(2)
...

  • There are three columns, corresponding to the \(x\), \(y\), and \(z\) components of the force.

  • Each N consecutive lines correspond to one frame at a given time point.

  • The number of lines equals the number of frames times N.

  • fx_m(n) is the \(x\) component of the m-th atom in the n-th frame.

  • fy_m(n) is the \(y\) component of the m-th atom in the n-th frame.

  • fz_m(n) is the \(z\) component of the m-th atom in the n-th frame.

  • Force components are in units of eV/Å.