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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, which wrap arounds PmeGpuProgramImpl to store permanent PME GPU context-derived data, such as (compiled) kernel handles.
 
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_pp_comm_gpu.h
 Declaration of GPU PME-PP Communication.