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35 /*! \inpublicapi \file
37 * Implements nblib simulation box
39 * \author Victor Holanda <victor.holanda@cscs.ch>
40 * \author Joe Jordan <ejjordan@kth.se>
41 * \author Prashanth Kanduri <kanduri@cscs.ch>
42 * \author Sebastian Keller <keller@cscs.ch>
44 #ifndef NBLIB_GMXBACKENDDATA_H
45 #define NBLIB_GMXBACKENDDATA_H
47 #include "gromacs/gmxlib/nrnb.h"
48 #include "gromacs/mdtypes/enerdata.h"
49 #include "gromacs/mdtypes/forcerec.h"
50 #include "gromacs/mdtypes/interaction_const.h"
51 #include "gromacs/mdtypes/simulation_workload.h"
52 #include "gromacs/nbnxm/nbnxm.h"
53 #include "gromacs/timing/wallcycle.h"
54 #include "gromacs/utility/listoflists.h"
55 #include "gromacs/utility/range.h"
56 #include "nblib/kerneloptions.h"
57 #include "nblib/nbnxmsetuphelpers.h"
62 /*! \brief GROMACS non-bonded force calculation backend
64 * This class encapsulates the various GROMACS data structures and their interplay
65 * from the NBLIB user. The class is a private member of the ForceCalculator and
66 * is not intended for the public interface.
68 * Handles the task of storing the simulation problem description using the internal
69 * representation used within GROMACS. It currently supports short range non-bonded
70 * interactions (PP) on a single node CPU.
76 GmxBackendData() = default;
77 GmxBackendData(const NBKernelOptions& options,
79 gmx::ArrayRef<int> exclusionRanges,
80 gmx::ArrayRef<int> exclusionElements)
82 // Set hardware params from the execution context
83 setGmxNonBondedNThreads(options.numOpenMPThreads);
85 // Set interaction constants struct
86 interactionConst_ = createInteractionConst(options);
88 // Set up StepWorkload data
89 stepWork_ = createStepWorkload();
91 // Set up gmx_enerdata_t (holds energy information)
92 enerd_ = gmx_enerdata_t{ numEnergyGroups, 0 };
94 // Construct pair lists
95 std::vector<int> exclusionRanges_(exclusionRanges.begin(), exclusionRanges.end());
96 std::vector<int> exclusionElements_(exclusionElements.begin(), exclusionElements.end());
97 exclusions_ = gmx::ListOfLists<int>(std::move(exclusionRanges_), std::move(exclusionElements_));
100 //! exclusions in gmx format
101 gmx::ListOfLists<int> exclusions_;
103 //! Non-Bonded Verlet object for force calculation
104 std::unique_ptr<nonbonded_verlet_t> nbv_;
106 //! Only shift_vec is used
107 t_forcerec forcerec_;
109 //! Parameters for various interactions in the system
110 interaction_const_t interactionConst_;
112 //! Tasks to perform in an MD Step
113 gmx::StepWorkload stepWork_;
115 gmx::SimulationWorkload simulationWork_;
117 //! Energies of different interaction types; currently only needed as an argument for dispatchNonbondedKernel
118 gmx_enerdata_t enerd_{ 1, 0 };
120 //! Non-bonded flop counter; currently only needed as an argument for dispatchNonbondedKernel
123 //! Keep track of whether updatePairlist has been called at least once
124 bool updatePairlistCalled{ false };
128 #endif // NBLIB_GMXBACKENDDATA_H