nbnxm Directory Reference

Directory dependency graph for nbnxm:

Directories
directory	benchmark
directory	cuda
directory	hip
directory	kernels_reference
directory	kernels_simd_2xmm
directory	kernels_simd_4xm
directory	opencl
directory	sycl
directory	tests

Files
file	atomdata.cpp
file	atomdata.h
	Functionality for per-atom data in the nbnxm module.
file	boundingbox.h
	Declares and defines the BoundingBox class.
file	boundingbox_simd.h
	Declares sizes and boolean macros for bouding boxes handled with SIMD code.
file	boundingboxdistance.h
	Declares and defines functions for computing distances between bounding boxes.
file	clusterdistancekerneltype.h
	Declares the ClusterDistanceKernelType enum.
file	exclusionchecker.cpp
	This file defines functions to reduce and check exclusion counts.
file	exclusionchecker.h
	This file declares functionality for checking whether all exclusions are present in the pairlist.
file	freeenergydispatch.cpp
file	freeenergydispatch.h
	Declares the free-energy kernel dispatch class.
file	gpu_common.h
	Common functions for the different NBNXN GPU implementations.
file	gpu_common_utils.h
	Implements common util routines for different NBNXN GPU implementations.
file	gpu_data_mgmt.h
	Declare interface for GPU data transfer for NBNXN module.
file	gpu_jit_support.h
	Declares functions that support JIT compilation (e.g. for OpenCL)
file	gpu_types_common.h
	Implements common internal types for different NBNXN GPU implementations.
file	grid.cpp
	Implements the Grid class.
file	grid.h
	Declares the Grid class.
file	gridset.cpp
	Implements the GridSet class.
file	gridset.h
	Declares the GridSet class.
file	gridsetdata.h
	Declares the GridSetData struct which holds grid data that is shared over all grids.
file	kernel_common.cpp
	Implements utility functions used by all nbnxm CPU kernels.
file	kernel_common.h
	Declares the nbnxm pair interaction kernel function types and kind counts, also declares utility functions used in nbnxm_kernel.cpp.
file	kerneldispatch.cpp
file	nbnxm.cpp
	Implements the Nbnxm class.
file	nbnxm.h
	This file contains the public interface of the nbnxm module that implements the NxM atom cluster non-bonded algorithm to efficiently compute pair forces.
file	nbnxm_enums.h
	Nbnxm internal enumerations.
file	nbnxm_geometry.cpp
file	nbnxm_geometry.h
	Declares the geometry-related functionality.
file	nbnxm_gpu.h
	Declare interface for GPU execution for NBNXN module.
file	nbnxm_gpu_buffer_ops.cpp
	Common code for GPU buffer operations, namely the coordinate layout conversion.
file	nbnxm_gpu_buffer_ops_internal.h
	Wrapper for the backend-specific coordinate layout conversion functionality.
file	nbnxm_gpu_data_mgmt.cpp
	Define common implementation of nbnxm_gpu_data_mgmt.h.
file	nbnxm_gpu_data_mgmt.h
	Declare common functions for NBNXM GPU data management.
file	nbnxm_kernel_utils.h
	NBNXM GPU kernel utility methods.
file	nbnxm_setup.cpp
	Common functions for the different NBNXN GPU implementations.
file	nbnxm_simd.h
	Defines constants used to know which nbNxM kernel flavours (4xM or 2xMM) can be supported by the SIMD layer in use.
file	pairlist.cpp
file	pairlist.h
file	pairlist_imask.h
	Declares and defines pairlist interaction mask generation functions.
file	pairlist_simd_kernel.cpp
	Defines the SIMD cluster pair distance kernel and helpers.
file	pairlist_simd_kernel.h
	Declares the SIMD cluster pair distance kernel and helpers.
file	pairlist_tuning.cpp
	Implements functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels.
file	pairlist_tuning.h
	Declares functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels.
file	pairlistparams.cpp
	Implements the PairlistParams constructor.
file	pairlistparams.h
	Declares the PairlistType enum and PairlistParams class.
file	pairlistset.cpp
	Implements functionality for PairlistSet.
file	pairlistset.h
	Declares the PairlistSet class.
file	pairlistsets.h
	Declares the PairlistSets class.
file	pairlistwork.cpp
	Implements constructors for NbnxnPairlistGpuWork.
file	pairlistwork.h
	Declares working data structures for the CPU and GPU pairlists.
file	pairsearch.cpp
	Implements the PairSearch class.
file	pairsearch.h
	Declares the PairSearch class and helper structs.
file	prunekerneldispatch.cpp
file	simd_coulomb_functions.h
file	simd_diagonal_masker.h
file	simd_energy_accumulator.cpp
file	simd_energy_accumulator.h
file	simd_kernel.h
	Declares and defines the NBNxM SIMD pair interaction kernel function.
file	simd_kernel_inner.h
file	simd_lennardjones_functions.h
file	simd_load_store_functions.h
	Defines functions to load data to and store data from SIMD registers for the SIMD 4xM and 2xMM kernels.
file	simd_prune_kernel.cpp
file	simd_prune_kernel.h
	Declares the NBNxM SIMD pruning only kernel.