Gromacs
2024.4
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Implements non-bonded pair interaction functionality for NxM atom clusters.
This module provides methods to, very efficiently, compute non-bonded pair interactions on CPUs as well as accelerators. It also provides a method to construct the NxM atom-cluster pair-list required for computing these non-bonded iteractions.
Files | |
file | atomdata.h |
Functionality for per-atom data in the nbnxm module. | |
file | bench_setup.h |
This file declares functions for setting up kernel benchmarks. | |
file | bench_system.h |
This file declares functions for setting up a benchmark system. | |
file | gpu_data_mgmt.h |
Declare interface for GPU data transfer for NBNXN module. | |
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_gpu.h |
Declare interface for GPU execution for NBNXN module. | |
file | nbnxm_gpu_data_mgmt.h |
Declare common functions for NBNXM GPU data management. | |
file | pairlist_tuning.h |
Declares functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels. | |