nbnxm_setup.cpp File Reference

#include "gmxpre.h"
#include <cstdio>
#include <cstdlib>
#include <algorithm>
#include <filesystem>
#include <memory>
#include <optional>
#include <utility>
#include "gromacs/domdec/domdec.h"
#include "gromacs/domdec/domdec_struct.h"
#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/hardware/architecture.h"
#include "gromacs/hardware/hw_info.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdlib/calc_verletbuf.h"
#include "gromacs/mdlib/gmx_omp_nthreads.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/nbnxm/atomdata.h"
#include "gromacs/nbnxm/gpu_data_mgmt.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/nbnxm/nbnxm_enums.h"
#include "gromacs/nbnxm/pairlist_tuning.h"
#include "gromacs/nbnxm/pairlistparams.h"
#include "gromacs/simd/simd.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/real.h"
#include "exclusionchecker.h"
#include "freeenergydispatch.h"
#include "grid.h"
#include "nbnxm_geometry.h"
#include "nbnxm_simd.h"
#include "pairlist.h"
#include "pairlistset.h"
#include "pairlistsets.h"
#include "pairsearch.h"

Include dependency graph for nbnxm_setup.cpp:

Description

Common functions for the different NBNXN GPU implementations.

Author

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

Enumerations
enum	gmx::NonbondedResource : int { Cpu, Gpu, EmulateGpu }
	Resources that can be used to execute non-bonded kernels on.

Functions
static bool	gmx::nbnxn_simd_supported (const MDLogger &mdlog, const t_inputrec &inputrec)
	Returns whether CPU SIMD support exists for the given inputrec. More...
static NbnxmKernelSetup	gmx::pick_nbnxn_kernel_cpu (const t_inputrec gmx_unused &inputrec, const gmx_hw_info_t gmx_unused &hardwareInfo)
	Returns the most suitable CPU kernel type and Ewald handling.
const char *	gmx::nbnxmKernelTypeToName (NbnxmKernelType kernelType)
static NbnxmKernelSetup	gmx::pick_nbnxn_kernel (const gmx::MDLogger &mdlog, gmx_bool use_simd_kernels, const gmx_hw_info_t &hardwareInfo, const PairlistType gpuPairlistType, const NonbondedResource &nonbondedResource, const t_inputrec &inputrec)
	Returns the most suitable kernel type and Ewald handling.
static int	gmx::getMinimumIlistCountForGpuBalancing (NbnxmGpu *nbnxmGpu)
	Gets and returns the minimum i-list count for balancing based on the GPU used or env.var. when set.
static std::optional < LJCombinationRule >	gmx::chooseLJCombinationRule (const t_forcerec &forcerec)
	Returns the LJ combination rule choices for the LJ pair parameters.
static LJCombinationRule	gmx::chooseLJPmeCombinationRule (const t_forcerec &forcerec)
	Returns the LJ combination rule choices for the LJ PME-grid parameters.
std::unique_ptr < nonbonded_verlet_t >	gmx::init_nb_verlet (const MDLogger &mdlog, const t_inputrec &inputrec, const t_forcerec &forcerec, const t_commrec *commrec, const gmx_hw_info_t &hardwareInfo, bool useGpuForNonbonded, 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.