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#include <memory>
#include "gromacs/gpu_utils/devicebuffer_datatype.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/locality.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"
+ Include dependency graph for nbnxm.h:
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This file contains the public interface of the nbnxm module that implements the NxM atom cluster non-bonded algorithm to efficiently compute pair forces.

Berk Hess
Szilárd Páll


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  nonbonded_verlet_t
 Top-level non-bonded data structure for the Verlet-type cut-off scheme. More...


enum  Nbnxm::ElecType : int {
  Nbnxm::ElecType::Cut, Nbnxm::ElecType::RF, Nbnxm::ElecType::EwaldTab, Nbnxm::ElecType::EwaldTabTwin,
  Nbnxm::ElecType::EwaldAna, Nbnxm::ElecType::EwaldAnaTwin, Nbnxm::ElecType::Count
 Nbnxm electrostatic GPU kernel flavors. More...
enum  Nbnxm::VdwType : int {
  Nbnxm::VdwType::Cut, Nbnxm::VdwType::CutCombGeom, Nbnxm::VdwType::CutCombLB, Nbnxm::VdwType::FSwitch,
  Nbnxm::VdwType::PSwitch, Nbnxm::VdwType::EwaldGeom, Nbnxm::VdwType::EwaldLB, Nbnxm::VdwType::Count
 Nbnxm VdW GPU kernel flavors. More...
enum  Nbnxm::KernelType : int {
  NotSet = 0, Cpu4x4_PlainC, Cpu4xN_Simd_4xN, Cpu4xN_Simd_2xNN,
  Gpu8x8x8, Cpu8x8x8_PlainC, Count
 Nonbonded NxN kernel types: plain C, CPU SIMD, GPU, GPU emulation.
enum  Nbnxm::EwaldExclusionType : int { NotSet = 0, Table, Analytical, DecidedByGpuModule }
 Ewald exclusion types.
enum  { enbvClearFNo, enbvClearFYes }
 Flag to tell the nonbonded kernels whether to clear the force output buffers.


const char * Nbnxm::lookup_kernel_name (Nbnxm::KernelType kernelType)
 Return a string identifying the kernel type. More...
< nonbonded_verlet_t
Nbnxm::init_nb_verlet (const gmx::MDLogger &mdlog, const t_inputrec &inputrec, const t_forcerec &forcerec, const t_commrec *commrec, const gmx_hw_info_t &hardwareInfo, bool useGpuForNonbonded, const gmx::DeviceStreamManager *deviceStreamManager, const gmx_mtop_t &mtop, gmx::ObservablesReducerBuilder *observablesReducerBuilder, gmx::ArrayRef< const gmx::RVec > coordinates, matrix box, gmx_wallcycle *wcycle)
 Creates an Nbnxm object.
void nbnxn_put_on_grid_nonlocal (nonbonded_verlet_t *nb_verlet, const struct gmx_domdec_zones_t *zones, gmx::ArrayRef< const int64_t > atomInfo, gmx::ArrayRef< const gmx::RVec > x)
 As nbnxn_put_on_grid, but for the non-local atoms. More...
bool buildSupportsNonbondedOnGpu (std::string *error)
 Check if GROMACS has been built with GPU support. More...


constexpr int Nbnxm::c_numElecTypes = static_cast<int>(ElecType::Count)
 Number of possible ElecType values.
constexpr int Nbnxm::c_numVdwTypes = static_cast<int>(VdwType::Count)
 Number of possible VdwType values.

Function Documentation

bool buildSupportsNonbondedOnGpu ( std::string *  error)

Check if GROMACS has been built with GPU support.

[in]errorPointer to error string or nullptr.
Move this to NB module once it exists.
void nbnxn_put_on_grid_nonlocal ( nonbonded_verlet_t nb_verlet,
const struct gmx_domdec_zones_t *  zones,
gmx::ArrayRef< const int64_t >  atomInfo,
gmx::ArrayRef< const gmx::RVec x 

As nbnxn_put_on_grid, but for the non-local atoms.

with domain decomposition. Should be called after calling nbnxn_search_put_on_grid for the local atoms / home zone.