nbnxm.h File Reference

#include <memory>
#include <optional>
#include <string>
#include "gromacs/gpu_utils/devicebuffer_datatype.h"
#include "gromacs/mdtypes/locality.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/vectypes.h"
#include "nbnxm_enums.h"

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Description

This file contains the public interface of the nbnxm module that implements the NxM atom cluster non-bonded algorithm to efficiently compute pair forces.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Szilárd Páll pall..nosp@m.szil.nosp@m.ard@g.nosp@m.mail.nosp@m..com

Classes
class	gmx::ArrayRefWithPadding< typename >
	Interface to a C array of T (or part of a std container of T), that includes padding that is suitable for the kinds of SIMD operations GROMACS uses. More...
class	gmx::ListOfLists< typename >
	A list of lists, optimized for performance. More...
class	gmx::Range< typename >
	Defines a range of integer numbers and accompanying operations. More...
struct	gmx::PlainPairlist
	A plain pairlist that can contain both normal and excluded pairs. More...
struct	gmx::nonbonded_verlet_t
	Top-level non-bonded data structure for the Verlet-type cut-off scheme. More...

Enumerations
enum	{ enbvClearFNo, enbvClearFYes }
	Flag to tell the nonbonded kernels whether to clear the force output buffers.

Functions
std::unique_ptr < nonbonded_verlet_t >	gmx::init_nb_verlet (const MDLogger &mdlog, const t_inputrec &inputrec, const t_forcerec &forcerec, const MpiComm &mpiComm, const gmx_domdec_t *dd, const gmx_hw_info_t &hardwareInfo, bool useGpuForNonbonded, bool useGpuForNonbondedFE, const DeviceStreamManager *deviceStreamManager, const gmx_mtop_t &mtop, bool localAtomOrderMatchesNbnxmOrder, ObservablesReducerBuilder *observablesReducerBuilder, ArrayRef< const RVec > coordinates, matrix box, gmx_wallcycle *wcycle)
	Creates an Nbnxm object.
void	gmx::nbnxn_put_on_grid_nonlocal (nonbonded_verlet_t *nb_verlet, const gmx::DomdecZones &zones, ArrayRef< const int32_t > atomInfo, ArrayRef< const RVec > x)
	As nbnxn_put_on_grid, but for the non-local atoms. More...
std::optional< std::string >	gmx::nbnxmGpuClusteringDescription ()
	Returns information for describing the NBNXM GPU clustering support, if applicable to the build.