\(\renewcommand{\AA}{\text{Å}}\)

fix nve/awpmd command

Syntax

fix ID group-ID nve/awpmd

ID, group-ID are documented in fix command
nve/awpmd = style name of this fix command

Examples

fix 1 all nve/awpmd

Description

Perform constant NVE integration to update position and velocity for nuclei and electrons in the group for the Antisymmetrized Wave Packet Molecular Dynamics model. V is volume; E is energy. This creates a system trajectory consistent with the microcanonical ensemble.

The operation of this fix is exactly like that described by the fix nve command, except that the width and width-velocity of the electron wave functions are also updated.

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. No global or per-atom quantities are stored by this fix for access by various output commands. 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

This fix is part of the AWPMD package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.

Default

none