nbnxm_gpu_data_mgmt.cpp File Reference

#include "gmxpre.h"
#include "config.h"
#include "gromacs/gpu_utils/device_stream_manager.h"
#include "gromacs/gpu_utils/gputraits.h"
#include "gromacs/gpu_utils/pmalloc.h"
#include "gromacs/hardware/device_information.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/mdtypes/simulation_workload.h"
#include "gromacs/nbnxm/gpu_common_utils.h"
#include "gromacs/nbnxm/gpu_data_mgmt.h"
#include "gromacs/nbnxm/gridset.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/timing/gpu_timing.h"
#include "gromacs/utility/cstringutil.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

Functions
static void	Nbnxm::issueClFlushInStream (const DeviceStream &deviceStream)
static void	Nbnxm::init_ewald_coulomb_force_table (const EwaldCorrectionTables &tables, NBParamGpu *nbp, const DeviceContext &deviceContext)
static bool	Nbnxm::useTabulatedEwaldByDefault (const DeviceInformation &deviceInfo)
static ElecType	Nbnxm::nbnxn_gpu_pick_ewald_kernel_type (const interaction_const_t &ic, const DeviceInformation &deviceInfo)
static void	Nbnxm::set_cutoff_parameters (NBParamGpu *nbp, const interaction_const_t &ic, const PairlistParams &listParams)
static void	Nbnxm::init_plist (gpu_plist *pl)
static void	Nbnxm::init_timings (gmx_wallclock_gpu_nbnxn_t *t)
static void	Nbnxm::initAtomdataFirst (NBAtomDataGpu *atomdata, int numTypes, const DeviceContext &deviceContext, const DeviceStream &localStream)
	Initialize atomdata first time; it only gets filled at pair-search.
static VdwType	Nbnxm::nbnxmGpuPickVdwKernelType (const interaction_const_t &ic, LJCombinationRule ljCombinationRule)
static ElecType	Nbnxm::nbnxmGpuPickElectrostaticsKernelType (const interaction_const_t &ic, const DeviceInformation &deviceInfo)
static void	Nbnxm::initNbparam (NBParamGpu *nbp, const interaction_const_t &ic, const PairlistParams &listParams, const nbnxn_atomdata_t::Params &nbatParams, const DeviceContext &deviceContext)
	Initialize the nonbonded parameter data structure.
NbnxmGpu *	Nbnxm::gpu_init (const gmx::DeviceStreamManager &deviceStreamManager, const interaction_const_t *ic, const PairlistParams &listParams, const nbnxn_atomdata_t *nbat, const bool bLocalAndNonlocal)
void	Nbnxm::gpu_pme_loadbal_update_param (const nonbonded_verlet_t *nbv, const interaction_const_t &ic)
void	Nbnxm::gpu_upload_shiftvec (NbnxmGpu *nb, const nbnxn_atomdata_t *nbatom)
void	Nbnxm::gpu_init_pairlist (NbnxmGpu *nb, const NbnxnPairlistGpu *h_plist, const InteractionLocality iloc)
	This function is documented in the header file.
void	Nbnxm::gpu_init_atomdata (NbnxmGpu *nb, const nbnxn_atomdata_t *nbat)
void	Nbnxm::gpu_clear_outputs (NbnxmGpu *nb, bool computeVirial)
gmx_wallclock_gpu_nbnxn_t *	Nbnxm::gpu_get_timings (NbnxmGpu *nb)
	This function is documented in the header file.
void	Nbnxm::gpu_reset_timings (nonbonded_verlet_t *nbv)
	This function is documented in the header file.
bool	Nbnxm::gpu_is_kernel_ewald_analytical (const NbnxmGpu *nb)
void	Nbnxm::setupGpuShortRangeWork (NbnxmGpu *nb, const gmx::ListedForcesGpu *listedForcesGpu, const gmx::InteractionLocality iLocality)
bool	Nbnxm::haveGpuShortRangeWork (const NbnxmGpu *nb, const gmx::InteractionLocality interactionLocality)
void	Nbnxm::gpu_launch_cpyback (NbnxmGpu *nb, struct nbnxn_atomdata_t *nbatom, const gmx::StepWorkload &stepWork, const AtomLocality atomLocality)
	Launch asynchronously the download of nonbonded forces from the GPU (and energies/shift forces if required).
void	Nbnxm::nbnxnInsertNonlocalGpuDependency (NbnxmGpu *nb, const InteractionLocality interactionLocality)
void	Nbnxm::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	Nbnxm::nbnxn_gpu_init_x_to_nbat_x (const Nbnxm::GridSet &gridSet, NbnxmGpu *gpu_nbv)
void	Nbnxm::gpu_free (NbnxmGpu *nb)
	This function is documented in the header file.
NBAtomDataGpu *	Nbnxm::gpuGetNBAtomData (NbnxmGpu *nb)
DeviceBuffer< gmx::RVec >	Nbnxm::gpu_get_f (NbnxmGpu *nb)