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37 * \brief Declares class for GPU implementation of SETTLE
39 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
43 #ifndef GMX_MDLIB_SETTLE_GPU_CUH
44 #define GMX_MDLIB_SETTLE_GPU_CUH
48 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
49 #include "gromacs/gpu_utils/device_context.h"
50 #include "gromacs/gpu_utils/device_stream.h"
51 #include "gromacs/gpu_utils/gputraits.h"
52 #include "gromacs/math/functions.h"
53 #include "gromacs/math/invertmatrix.h"
54 #include "gromacs/math/vec.h"
55 #include "gromacs/mdlib/settle.h"
56 #include "gromacs/pbcutil/pbc.h"
57 #include "gromacs/pbcutil/pbc_aiuc.h"
58 #include "gromacs/topology/topology.h"
60 class InteractionDefinitions;
65 /*! \internal \brief Class with interfaces and data for GPU version of SETTLE. */
70 /*! \brief Create SETTLE object
72 * Extracts masses for oxygen and hydrogen as well as the O-H and H-H target distances
73 * from the topology data (mtop), check their values for consistency and calls the
74 * following constructor.
76 * \param[in] mtop Topology of the system to gen the masses for O and H atoms and
77 * target O-H and H-H distances. These values are also checked for
79 * \param[in] deviceContext Device context (dummy in CUDA).
80 * \param[in] deviceStream Device stream to use.
82 SettleGpu(const gmx_mtop_t& mtop, const DeviceContext& deviceContext, const DeviceStream& deviceStream);
86 /*! \brief Apply SETTLE.
88 * Applies SETTLE to coordinates and velocities, stored on GPU. Data at pointers d_xp and
89 * d_v change in the GPU memory. The results are not automatically copied back to the CPU
90 * memory. Method uses this class data structures which should be updated when needed using
93 * \param[in] d_x Coordinates before timestep (in GPU memory)
94 * \param[in,out] d_xp Coordinates after timestep (in GPU memory). The
95 * resulting constrained coordinates will be saved here.
96 * \param[in] updateVelocities If the velocities should be updated.
97 * \param[in,out] d_v Velocities to update (in GPU memory, can be nullptr
99 * \param[in] invdt Reciprocal timestep (to scale Lagrange
100 * multipliers when velocities are updated)
101 * \param[in] computeVirial If virial should be updated.
102 * \param[in,out] virialScaled Scaled virial tensor to be updated.
103 * \param[in] pbcAiuc PBC data.
105 void apply(const DeviceBuffer<Float3> d_x,
106 DeviceBuffer<Float3> d_xp,
107 const bool updateVelocities,
108 DeviceBuffer<Float3> d_v,
110 const bool computeVirial,
112 const PbcAiuc pbcAiuc);
115 * Update data-structures (e.g. after NB search step).
117 * Updates the constraints data and copies it to the GPU. Should be
118 * called if the particles were sorted, redistributed between domains, etc.
119 * Does not recycle the data preparation routines from the CPU version.
120 * All three atoms from single water molecule should be handled by the same GPU.
122 * SETTLEs atom ID's is taken from idef.il[F_SETTLE].iatoms.
124 * \param[in] idef System topology
126 void set(const InteractionDefinitions& idef);
129 //! GPU context object
130 const DeviceContext& deviceContext_;
132 const DeviceStream& deviceStream_;
134 //! Scaled virial tensor (9 reals, GPU)
135 std::vector<float> h_virialScaled_;
136 //! Scaled virial tensor (9 reals, GPU)
137 float* d_virialScaled_;
139 //! Number of settles
142 //! Indexes of atoms (.x for oxygen, .y and.z for hydrogens, CPU)
143 std::vector<int3> h_atomIds_;
144 //! Indexes of atoms (.x for oxygen, .y and.z for hydrogens, GPU)
146 //! Current size of the array of atom IDs
147 int numAtomIds_ = -1;
148 //! Allocated size for the array of atom IDs
149 int numAtomIdsAlloc_ = -1;
151 //! Settle parameters
152 SettleParameters settleParameters_;
157 #endif // GMX_MDLIB_SETTLE_GPU_CUH