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nbnxm Directory Reference
+ Directory dependency graph for nbnxm:

Directories

directory  benchmark
 
directory  cuda
 
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_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_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.