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37 * \brief Declares backend-specific functions for GPU implementation of SETTLE.
39 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
43 #ifndef GMX_MDLIB_SETTLE_GPU_INTERNAL_H
44 #define GMX_MDLIB_SETTLE_GPU_INTERNAL_H
46 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
47 #include "gromacs/gpu_utils/gputraits.h"
48 #include "gromacs/mdlib/settle_gpu.h"
53 /*! \brief Apply SETTLE.
55 * Applies SETTLE to coordinates and velocities, stored on GPU. Data at pointers d_xp and
56 * d_v change in the GPU memory. The results are not automatically copied back to the CPU
57 * memory. Method uses this class data structures which should be updated when needed using
60 * \param[in] numSettles Number of SETTLE constraints.
61 * \param[in] d_atomIds Device buffer with indices of atoms to be SETTLEd.
62 * \param[in] settleParameters Parameters for SETTLE constraints.
63 * \param[in] d_x Coordinates before timestep (in GPU memory)
64 * \param[in,out] d_xp Coordinates after timestep (in GPU memory). The
65 * resulting constrained coordinates will be saved here.
66 * \param[in] updateVelocities If the velocities should be updated.
67 * \param[in,out] d_v Velocities to update (in GPU memory, can be nullptr
69 * \param[in] invdt Reciprocal timestep (to scale Lagrange
70 * multipliers when velocities are updated)
71 * \param[in] computeVirial If virial should be updated.
72 * \param[in,out] virialScaled Scaled virial tensor to be updated.
73 * \param[in] pbcAiuc PBC data.
74 * \param[in] deviceStream Device stream to launch kernel in.
76 void launchSettleGpuKernel(int numSettles,
77 const DeviceBuffer<WaterMolecule> d_atomIds,
78 const SettleParameters settleParameters,
79 const DeviceBuffer<Float3> d_x,
80 DeviceBuffer<Float3> d_xp,
81 const bool updateVelocities,
82 DeviceBuffer<Float3> d_v,
84 const bool computeVirial,
85 DeviceBuffer<float> virialScaled,
86 const PbcAiuc pbcAiuc,
87 const DeviceStream& deviceStream);
91 #endif // GMX_MDLIB_SETTLE_GPU_INTERNAL_H