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compute ke/atom command

Accelerator Variants: ke/atom/omp

Syntax

compute ID group-ID ke/atom

ID, group-ID are documented in compute command
ke/atom = style name of this compute command

Examples

compute 1 all ke/atom

Description

Define a computation that calculates the per-atom translational kinetic energy for each atom in a group.

The kinetic energy is simply \(\frac12 m v^2\), where \(m\) is the mass and \(v\) is the velocity of each atom.

The value of the kinetic energy will be 0.0 for atoms not in the specified compute group.

Output info

This compute calculates a per-atom vector, which can be accessed by any command that uses per-atom values from a compute as input. See the Howto output page for an overview of LAMMPS output options.

The per-atom vector values will be in energy units.

Styles with a gpu, intel, kk, omp, or opt suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed on the Accelerator packages page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues.

These accelerated styles are part of the GPU, INTEL, KOKKOS, OPENMP, and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the Build package page for more info.

You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the -suffix command-line switch when you invoke LAMMPS, or you can use the suffix command in your input script.

See the Accelerator packages page for more instructions on how to use the accelerated styles effectively.

Restrictions

none

Default