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.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	ewald_utils.h
	Declares utility functions related to Ewald.
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.h
	This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
file	pme_coordinate_receiver_gpu.h
	Declaration of class which receives coordinates to GPU memory on PME task.
file	pme_force_sender_gpu.h
	Declaration of class which sends PME Force from GPU memory to PP task.
file	pme_gpu_program.h
	Declares PmeGpuProgram to store data derived from the GPU context or devices for PME, such as (compiled) kernel handles and the warp sizes they work with.
file	pme_gpu_settings.h
	Defines the PME GPU settings data structures.
file	pme_gpu_staging.h
	Defines the host-side PME GPU data structures.
file	pme_gpu_types_host.h
	Defines the host-side PME GPU data structures.
file	pme_load_balancing.h
	This file contains function declarations necessary for managing automatic load balance of PME calculations (Coulomb and LJ).
file	pme_only.h
	This file contains function declarations necessary for running on an MPI rank doing only PME long-ranged work.
file	pme_output.h
	Defines a struct useful for transferring the PME output values.
file	pme_pp_comm_gpu.h
	Declaration of GPU PME-PP Communication.