nbnxm_gpu_data_mgmt.cpp File Reference

#include "gmxpre.h"
#include "config.h"
#include <memory>
#include <type_traits>
#include "gromacs/gpu_utils/device_stream_manager.h"
#include "gromacs/gpu_utils/devicebuffer.h"
#include "gromacs/gpu_utils/gputraits.h"
#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/hardware/device_information.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/mdtypes/simulation_workload.h"
#include "gromacs/nbnxm/atompairlist.h"
#include "gromacs/nbnxm/gpu_common_utils.h"
#include "gromacs/nbnxm/gpu_data_mgmt.h"
#include "gromacs/nbnxm/gpu_types_common.h"
#include "gromacs/nbnxm/gridset.h"
#include "gromacs/nbnxm/nbnxm_enums.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/timing/gpu_timing.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/fatalerror.h"
#include "nbnxm_gpu.h"
#include "nbnxm_gpu_data_mgmt.h"
#include "pairlistsets.h"

Include dependency graph for nbnxm_gpu_data_mgmt.cpp:

Description

Define common implementation of nbnxm_gpu_data_mgmt.h.

Author

Anca Hamuraru anca@.nosp@m.stre.nosp@m.amcom.nosp@m.puti.nosp@m.ng.eu

Dimitrios Karkoulis dimit.nosp@m.ris..nosp@m.karko.nosp@m.ulis.nosp@m.@gmai.nosp@m.l.co.nosp@m.m

Teemu Virolainen teemu.nosp@m.@str.nosp@m.eamco.nosp@m.mput.nosp@m.ing.e.nosp@m.u

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

Artem Zhmurov zhmur.nosp@m.ov@g.nosp@m.mail..nosp@m.com

Typedefs
using	gmx::GpuPairlistByLocality = EnumerationArray< InteractionLocality, std::unique_ptr< GpuPairlist >>
using	gmx::GpuFeplistByLocality = EnumerationArray< InteractionLocality, std::unique_ptr< GpuFeplist >>

Functions
static void	gmx::init_ewald_coulomb_force_table (const EwaldCorrectionTables &tables, NBParamGpu *nbp, const DeviceContext &deviceContext, const DeviceStream &deviceStream)
static bool	gmx::useTabulatedEwaldByDefault (InteractionModifiers vdwModifier, const DeviceInformation &deviceInfo)
static ElecType	gmx::nbnxn_gpu_pick_ewald_kernel_type (const interaction_const_t &ic, const DeviceInformation &deviceInfo)
static void	gmx::set_cutoff_parameters (NBParamGpu *nbp, const interaction_const_t &ic, const PairlistParams &listParams)
static void	gmx::init_timings (gmx_wallclock_gpu_nbnxn_t *t)
static void	gmx::initAtomdataFirst (NBAtomDataGpu *atomdata, int numTypes, const DeviceContext &deviceContext, const DeviceStream &localStream, const std::optional< int > nLambda)
	Initialize atomdata first time; it only gets filled at pair-search.
static VdwType	gmx::nbnxmGpuPickVdwKernelType (const interaction_const_t &ic, LJCombinationRule ljCombinationRule)
static ElecType	gmx::nbnxmGpuPickElectrostaticsKernelType (const interaction_const_t &ic, const DeviceInformation &deviceInfo)
static void	gmx::initNbparam (NBParamGpu *nbp, const interaction_const_t &ic, const PairlistParams &listParams, const nbnxn_atomdata_t::Params &nbatParams, const DeviceContext &deviceContext, const DeviceStream &localStream, const std::optional< int > nLambda)
	Initialize the nonbonded parameter data structure.
static GpuPairlistByLocality	gmx::initializeGpuLists (bool localAndNonLocal)
static gmx_unused GpuFeplistByLocality	gmx::initializeGpuFepLists (bool localAndNonLocal)
void	gmx::copy_gpu_fepparams (NbnxmGpu *nb, const bool bFepGpuNonBonded, const float alphaCoul, const float alphaVdw, const int lambdaPower, const float sigma6WithInvalidSigma, const float sigma6Minimum, const float lambdaCoul, const float lambdaVdw, const int nLambda, const EnumerationArray< FreeEnergyPerturbationCouplingType, std::vector< double >> &all_lambda)
NbnxmGpu *	gmx::gpu_init (const DeviceStreamManager &deviceStreamManager, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t *nbat, const bool bLocalAndNonlocal, const gmx_unused std::optional< int > nLambda)
void	gmx::gpu_pme_loadbal_update_param (nonbonded_verlet_t *nbv, const interaction_const_t &ic)
void	gmx::gpu_upload_shiftvec (NbnxmGpu *nb, const nbnxn_atomdata_t *nbatom)
void	gmx::gpu_init_pairlist (NbnxmGpu *nb, const NbnxnPairlistGpu *h_plist, const InteractionLocality iloc)
	This function is documented in the header file.
void	gmx::gpu_init_feppairlist (NbnxmGpu *nb, const AtomPairlist &h_feplist, const InteractionLocality iloc, const GridSet &gridSet)
void	gmx::gpu_init_atomdata (NbnxmGpu *nb, const nbnxn_atomdata_t *nbat)
void	gmx::gpu_clear_outputs (NbnxmGpu *nb, bool computeVirial)
gmx_wallclock_gpu_nbnxn_t *	gmx::gpu_get_timings (NbnxmGpu *nb)
	This function is documented in the header file.
void	gmx::gpu_reset_timings (nonbonded_verlet_t *nbv)
	This function is documented in the header file.
bool	gmx::gpu_is_kernel_ewald_analytical (const NbnxmGpu *nb)
void	gmx::setupGpuShortRangeWorkLow (NbnxmGpu *nb, const ListedForcesGpu *listedForcesGpu, const InteractionLocality iLocality)
bool	gmx::haveGpuShortRangeWork (const NbnxmGpu *nb, const InteractionLocality interactionLocality)
void	gmx::gpu_launch_cpyback (NbnxmGpu *nb, struct nbnxn_atomdata_t *nbatom, const StepWorkload &stepWork, const AtomLocality atomLocality)
	Launch asynchronously the download of nonbonded forces from the GPU (and energies/shift forces if required).
void	gmx::nbnxnInsertNonlocalGpuDependency (NbnxmGpu *nb, const InteractionLocality interactionLocality)
void	gmx::gpu_copy_xq_to_gpu (NbnxmGpu *nb, const nbnxn_atomdata_t *nbatom, const AtomLocality atomLocality)
	Launch asynchronously the xq buffer host to device copy.
void	gmx::nbnxn_gpu_init_x_to_nbat_x (const GridSet &gridSet, NbnxmGpu *gpu_nbv)
void	gmx::gpu_free (NbnxmGpu *nb)
	This function is documented in the header file.
NBAtomDataGpu *	gmx::gpuGetNBAtomData (NbnxmGpu *nb)
DeviceBuffer< RVec >	gmx::gpu_get_f (NbnxmGpu *nb)