Ewald-family treatments of long-ranged forces

Collaboration diagram for Ewald-family treatments of long-ranged forces:

Description

Computes energies and forces for long-ranged interactions using the Ewald decomposition. Includes plain Ewald, PME, P3M for Coulomb, PME for Lennard-Jones, load-balancing for PME, and supporting code.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Erik Lindahl erik@.nosp@m.kth..nosp@m.se

Roland Schulz rolan.nosp@m.d@rs.nosp@m.chulz.nosp@m..eu

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Christan Wennberg cwenn.nosp@m.berg.nosp@m.@kth..nosp@m.se

Files
file	ewald-utils.h
	Declares utility functions related to Ewald.
file	ewald.cpp
	This file contains function definitions necessary for computing energies and forces for the plain-Ewald long-ranged part, and the correction for overall system charge for all Ewald-family methods.
file	ewald.h
	This file contains function declarations necessary for computing energies and forces for the plain-Ewald long-ranged part, and the correction for overall system charge for all Ewald-family methods.
file	long-range-correction.h
	This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
file	pme-gpu-internal.cpp
	This file contains internal function implementations for performing the PME calculations on GPU.
file	pme-gpu-internal.h
	This file contains internal function definitions for performing the PME calculations on GPU. These are not meant to be exposed outside of the PME GPU code. As of now, their bodies are still in the common pme-gpu.cpp files.
file	pme-gpu-types.h
	Defines the GPU-agnostic PME GPU data structures (the host-side PME GPU data, and the GPU function parameters).
file	pme-gpu.cpp
	Implements high-level PME GPU functions which do not require GPU framework-specific code.
file	pme-internal.h
	This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
file	pme-load-balancing.cpp
	This file contains function definitions necessary for managing automatic load balance of PME calculations (Coulomb and LJ).
file	pme-load-balancing.h
	This file contains function declarations necessary for managing automatic load balance of PME calculations (Coulomb and LJ).
file	pme-pp-communication.h
	This file contains declarations and constants necessary for coordinating the communication for the offload of long-ranged PME work to separate MPI rank, for computing energies and forces (Coulomb and LJ).
file	pme-pp.cpp
	This file contains function definitions necessary for managing the offload of long-ranged PME work to separate MPI rank, for computing energies and forces (Coulomb and LJ).
file	pme.cpp
	This file contains function definitions necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
file	pme.h
	This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
file	pmebsplinetest.cpp
	Implements PME B-spline moduli computation tests.
file	pmegathertest.cpp
	Implements PME force gathering tests.
file	pmesolvetest.cpp
	Implements PME solving tests.
file	pmesplinespreadtest.cpp
	Implements PME spline computation and charge spreading tests.
file	pmetestcommon.cpp
	Implements common routines for PME tests.
file	pmetestcommon.h
	Describes common routines and types for PME tests.
file	testhardwarecontexts.cpp
	Implements test environment class which performs hardware enumeration for unit tests.
file	testhardwarecontexts.h
	Describes test environment class which performs hardware enumeration for unit tests.