cal
Syntax
cal group_name cal_variable

group_name
= a string (length <= 30) 
cal_variable
= energy or force or stress
Examples
cal green_cone force
cal small_sphere stress
Description
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.
Related commands
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 cac.in
than cal_number
, those appearing later will be ignored.
Related files
calculation.f90
and group_cal.f90
Default
None.