Gromacs
2022.2
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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.
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. | |