cal group_name cal_variable
  • group_name = a string (length <= 30)

  • cal_variable = energy or force or stress


cal green_cone force
cal small_sphere stress


This commands calculates certain quantities associated with new groups and/or restart groups. The group_name must match that of one of these groups.

energy is the total potential energy in a group divided by the total number of nodes and atoms in the group. It is a scalar.

force and stress are the total force and stress in a group, respectively. force is a 3\times 1 vector while stress is a 3\times 3 tensor.

Results of this command are written to group_cal_# with a frequency of reduce_freq, where # is the ID of calculation. For stress, a 3\times 3 strain tensor of the simulation box is appended right after the stress tensor.

There cannot be fewer cal commands than cal_number, which should not be larger than new_group_number + restart_group_number. When there are more cal commands in than cal_number, those appearing later will be ignored.

calculation.f90 and group_cal.f90