md.data

Overview

ForceLocalAccess

Access HOOMD-Blue force data buffers on the CPU.

ForceLocalAccessGPU

Access HOOMD-Blue force data buffers on the GPU.

Details

Force data local access.

ForceLocalAccess, ForceLocalAccessGPU, and related classes provide direct access to the data buffers managed by hoomd.md.force.Force. This means that MPI rank locality must be considered in accessing the arrays in a multi-rank simulation.

class hoomd.md.data.ForceLocalAccess(force_obj)

Access HOOMD-Blue force data buffers on the CPU.

force

Local force data. \([\mathrm{force}]\)

Type

(N_particles, 3) hoomd.data.array of float

potential_energy

Local potential energy data. \([\mathrm{energy}]\)

Type

(N_particles,) hoomd.data.array of float

torque

Local torque data. \([\mathrm{force} \cdot \mathrm{length}]\)

Type

(N_particles, 3) hoomd.data.array of float

virial

Local virial data. \([\mathrm{energy}]\)

Type

(N_particles, 6) hoomd.data.array of float

class hoomd.md.data.ForceLocalAccessGPU(*args, **kwargs)

Access HOOMD-Blue force data buffers on the GPU.

force

Local force data. \([\mathrm{force}]\)

Type

(N_particles, 3) hoomd.data.array of float

potential_energy

Local potential energy data. \([\mathrm{energy}]\)

Type

(N_particles,) hoomd.data.array of float

torque

Local torque data. \([\mathrm{force} \cdot \mathrm{length}]\)

Type

(N_particles, 3) hoomd.data.array of float

virial

Local virial data. \([\mathrm{energy}]\)

Type

(N_particles, 6) hoomd.data.array of float

Modules