State Containers

The state object couples multiple ParticleDats with a simulation domain that notionally contains the particles. The framework uses a spatial domain decomposition approach for course grain parallelism across MPI ranks. Spatial decomposition requires that when a particle leaves a subdomain owned by a process the data associated with the particle is moved to the new process.

By adding ParticleDat instances to a state object boundary conditions and the movement of data between MPI ranks can be handled automatically by the framework. Instances of state objects follow the convention that npart returns the total number of particles in the system. npart_local returns the number of particles currently stored on the calling MPI rank.

Base case

The base case state object is designed with NVE ensembles in mind. In the example below we create a state object called A and set the total number of particles in the system.

from ppmd import *
State = state.State
PBC = domain.BoundaryTypePeriodic

A = State()
A.npart = 1000

Here we add boundary conditions to the state called A.

A.domain = domain.BaseDomainHalo(extent=(10., 10., 10.))
A.domain.boundary_condition = PBC()

The second requirement for a state object is that a particular type of ParticleDat is added called a PositionDat. With a domain and a PositionDat the state object can handle the movement of particle data between processes.

PositionDat = data.PositionDat
A.pos = PositionDat(ncomp=3)

When added ParticleDats to a state class the npart argument should not be passed. As the framework uses spatial domain decomposition the ParticleDat holds valid particle data in the first A.npart_local rows.

print A.pos[:A.npart_local:, ::]

Initialise Data Scatter Example

In this example we will create initial data on rank 0 then scatter that data across available MPI ranks. When scattering data from a rank the total number of particles State.npart should be set on the state object prior to scattering.

import numpy as np
import ctypes
from ppmd import *

# aliases start

State = state.State
ParticleDat = data.ParticleDat
PositionDat = data.PositionDat
PBC = domain.BoundaryTypePeriodic

# aliases end

N = 1000
A = State()

# Total number of particles is set.
A.npart = N

A.domain = domain.BaseDomainHalo(extent=(10., 10., 10.))
A.domain.boundary_condition = PBC()

A.p = PositionDat(ncomp=3)
A.v = ParticleDat(ncomp=3)
A.f = ParticleDat(ncomp=3)
A.gid = ParticleDat(ncomp=1, dtype=ctypes.c_int)

if mpi.MPI_HANDLE.rank == 0:
    A.p[:] = utility.lattice.cubic_lattice((10, 10, 10), (10., 10., 10.))
    A.v[:] = np.random.normal(0.0, 1.0, size=(N, 3))
    A.f[:] = 0.0
    A.gid[:, 0] = np.arange(N)


The state will use the positions in the PositionDat to filter which data belongs on which subdomain.

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