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fix store/force command

Syntax

fix ID group-ID store/force

  • ID, group-ID are documented in fix command

  • store/force = style name of this fix command

Examples

fix 1 all store/force

Description

Store the forces on atoms in the group at the point during each timestep when the fix is invoked, as described below. This is useful for storing forces before constraints or other boundary conditions are computed which modify the forces, so that unmodified forces can be written to a dump file or accessed by other output commands that use per-atom quantities.

This fix is invoked at the point in the velocity-Verlet timestepping immediately after pair, bond, angle, dihedral, improper, and long-range forces have been calculated. It is the point in the timestep when various fixes that compute constraint forces are calculated and potentially modify the force on each atom. Examples of such fixes are fix shake, fix wall, and fix indent.

Note

The order in which various fixes are applied which operate at the same point during the timestep, is the same as the order they are specified in the input script. Thus normally, if you want to store per-atom forces due to force field interactions, before constraints are applied, you should list this fix first within that set of fixes, i.e. before other fixes that apply constraints. However, if you wish to include certain constraints (e.g. fix shake) in the stored force, then it could be specified after some fixes and before others.

Restart, fix_modify, output, run start/stop, minimize info

No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix.

This fix produces a per-atom array which can be accessed by various output commands. The number of columns for each atom is 3, and the columns store the x,y,z forces on each atom. The per-atom values be accessed on any timestep.

No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.

Restrictions

none

Default

none