fix_modify AtC set reference_potential_energy command¶

Syntax¶

fix_modify <AtC fixID> set reference_potential_energy [<value|filename>]

AtC fixID = ID of fix atc instance
set reference_potential_energy = name of the AtC sub-command
value = optional user specified zero point for PE in native LAMMPS energy units
filename = optional user specified string for file of nodal PE values to be read-in

Examples¶

fix_modify AtC set reference_potential_energy
fix_modify AtC set reference_potential_energy -0.05
fix_modify AtC set reference_potential_energy myPEvalues

Description¶

Used to set various quantities for the post-processing algorithms. It sets the zero point for the potential energy density using the value provided for all nodes, or from the current configuration of the lattice if no value is provided, or values provided within the specified filename.

Restrictions¶

Must be used with fix atc hardy or fix atc field.

Default¶

Defaults to the LAMMPS zero point i.e. isolated atoms.