Gromacs
2024.4
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#include <memory>
#include "gromacs/gpu_utils/devicebuffer_datatype.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/idef.h"
This file contains declarations of high-level functions used by mdrun to compute energies and forces for listed interactions.
Clients of libgromacs that want to evaluate listed interactions should call functions declared here.
Classes | |
class | gmx::ArrayRef< typename > |
STL-like interface to a C array of T (or part of a std container of T). More... | |
Functions | |
bool | gmx::buildSupportsListedForcesGpu (std::string *error) |
Checks whether the GROMACS build allows to compute bonded interactions on a GPU. More... | |
bool | gmx::inputSupportsListedForcesGpu (const t_inputrec &ir, const gmx_mtop_t &mtop, std::string *error) |
Checks whether the input system allows to compute bonded interactions on a GPU. More... | |
Variables | |
static constexpr int | gmx::numFTypesOnGpu = 8 |
The number on bonded function types supported on GPUs. | |
constexpr std::array< int, numFTypesOnGpu > | gmx::fTypesOnGpu |
List of all bonded function types supported on GPUs. More... | |