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file | calculate-spline-moduli.cpp |
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file | calculate-spline-moduli.h |
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file | ewald-utils.cpp |
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file | ewald-utils.h |
| Declares utility functions related to Ewald.
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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.
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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.
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file | long-range-correction.cpp |
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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).
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file | pme-gather.cpp |
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file | pme-gather.h |
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file | pme-gpu-3dfft-ocl.cpp |
| Implements OpenCL 3D FFT routines for PME GPU.
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file | pme-gpu-3dfft.h |
| Declares the 3D FFT class for PME.
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file | pme-gpu-constants.h |
| This file defines the PME GPU compile-time constants/macros, used both in device and host code.
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file | pme-gpu-internal.cpp |
| This file contains internal function implementations for performing the PME calculations on GPU.
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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.
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file | pme-gpu-program-impl-ocl.cpp |
| Implements PmeGpuProgramImpl, which stores permanent PME GPU context-derived data, such as (compiled) kernel handles.
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file | pme-gpu-program-impl.cpp |
| Implements PmeGpuProgramImpl for non-GPU builds.
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file | pme-gpu-program-impl.h |
| Declares PmeGpuProgramImpl, which stores PME GPU (compiled) kernel handles.
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file | pme-gpu-program.cpp |
| Implements PmeGpuProgram, which wrap arounds PmeGpuProgramImpl to store permanent PME GPU context-derived data, such as (compiled) kernel handles.
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file | pme-gpu-program.h |
| Declares PmeGpuProgram, which wrap arounds PmeGpuProgramImpl to store permanent PME GPU context-derived data, such as (compiled) kernel handles.
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file | pme-gpu-timings.cpp |
| Implements PME GPU timing events wrappers.
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file | pme-gpu-timings.h |
| Defines PME GPU timing functions.
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file | pme-gpu-types-host-impl.h |
| Defines the host-side PME GPU data structure, which is dependent on the GPU types. It's included by pointer in the general PmeGpu host structure in pme-gpu-types-host.h.
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file | pme-gpu-types-host.h |
| Defines the host-side PME GPU data structures.
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file | pme-gpu-types.h |
| Defines the PME GPU data structures (the GPU function parameters used both on host and device sides).
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file | pme-gpu-utils.h |
| This file defines small PME GPU inline host/device functions. Note that OpenCL device-side functions can't use C++ features, so they are located in a similar file pme-gpu-utils.clh. Be sure to keep the logic in sync in both files when changing it!
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file | pme-gpu.cpp |
| Implements high-level PME GPU functions which do not require GPU framework-specific code.
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file | pme-grid.cpp |
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file | pme-grid.h |
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file | pme-internal.h |
| This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
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file | pme-load-balancing.cpp |
| This file contains function definitions necessary for managing automatic load balance of PME calculations (Coulomb and LJ).
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file | pme-load-balancing.h |
| This file contains function declarations necessary for managing automatic load balance of PME calculations (Coulomb and LJ).
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file | pme-only.cpp |
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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).
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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).
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file | pme-redistribute.cpp |
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file | pme-redistribute.h |
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file | pme-simd.h |
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file | pme-simd4.h |
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file | pme-solve.cpp |
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file | pme-solve.h |
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file | pme-spline-work.cpp |
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file | pme-spline-work.h |
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file | pme-spread.cpp |
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file | pme-spread.h |
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file | pme.cpp |
| This file contains function definitions necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
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file | pme.h |
| This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
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