|
file | calculate-spline-moduli.cpp |
|
file | calculate-spline-moduli.h |
|
file | ewald-utils.cpp |
|
file | ewald-utils.h |
| Declares utility functions related to Ewald.
|
|
file | ewald.cpp |
|
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.cpp |
|
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-gather.cpp |
|
file | pme-gather.h |
|
file | pme-gpu-internal.cpp |
|
file | pme-gpu-internal.h |
|
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 |
|
file | pme-grid.cpp |
|
file | pme-grid.h |
|
file | pme-internal.h |
|
file | pme-load-balancing.cpp |
|
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.cpp |
|
file | pme-pp-communication.h |
|
file | pme-pp.cpp |
|
file | pme-redistribute.cpp |
|
file | pme-redistribute.h |
|
file | pme-simd.h |
|
file | pme-simd4.h |
|
file | pme-solve.cpp |
|
file | pme-solve.h |
|
file | pme-spline-work.cpp |
|
file | pme-spline-work.h |
|
file | pme-spread.cpp |
|
file | pme-spread.h |
|
file | pme.cpp |
|
file | pme.h |
| This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
|
|