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Non-bonded pair interactions
+ Collaboration diagram for Non-bonded pair interactions:

Description

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  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  gpu_types.h
 Sets gmx_nbnxn_gpu_t to the correct type depending on the build.
 
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  pairlist_tuning.h
 Declares functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels.