Gromacs
2022.2
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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 | boundingboxes.h |
Declares constants and helper functions used when handling bounding boxes for clusters of particles. | |
file | clusterdistancekerneltype.h |
Declares the ClusterDistanceKernelType enum. | |
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 (4xn or 2xnn) can be supported by the SIMD layer in use. | |
file | pairlist.cpp |
file | pairlist.h |
file | pairlist_simd_2xmm.h |
Declares inline-friendly code for making 2xNN pairlists. | |
file | pairlist_simd_4xm.h |
Declares inline-friendly code for making 4xN pairlists. | |
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.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 |