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
# 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
restart_group_number. When there are more
cal commands in
cal_number, those appearing later will be ignored.