potential

This keyword is used to specify the interatomic potential model for the system.

Available potential models

• Tersoff-1989 potential

• Tersoff-1988 potential

• Tersoff mini potential

• Embedded atom method (EAM) potential

• Force constant potential (FCP)

• Lennard-Jones (LJ) potential

• Neuroevolution potential (NEP)

• Hybrid NEP+ILP potential

• Hybrid SW+ILP potential

• Hybrid Tersoff+ILP potential

• Deep Potential (DP)

Syntax

The first parameter, potential_filename, is the filename (including relative or absolute path) of the potential file to be used. Some potential types require additional parameters, as described in their corresponding sections.

For standard NEP and temperature-dependent NEP models, a multi-GPU run can optionally specify the spatial partition direction:

potential <potential_filename> [partition_direction]

Here, partition_direction can be x, y, or z. These correspond to the a, b, and c directions, respectively, for a triclinic box. If the direction is omitted, GPUMD selects it automatically, normally along the thickest direction of the box.

The optional partition direction applies only to the multi-GPU implementation of standard NEP and temperature-dependent NEP models. Charge NEP models currently use the single-GPU implementation in gpumd.

Example

potential Si_NEP.txt

For a multi-GPU NEP run, one can force the decomposition along a specific direction, for example:

potential Si_NEP.txt x