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35 /*! \libinternal \file
37 * \brief Declarations for backend specific GPU functions for Leap-Frog.
39 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
44 #ifndef GMX_MDLIB_LEAPFROG_GPU_INTERNAL_H
45 #define GMX_MDLIB_LEAPFROG_GPU_INTERNAL_H
47 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
48 #include "gromacs/mdlib/leapfrog_gpu.h"
53 /*! \brief Backend-specific function to launch GPU Leap Frog kernel.
55 * \param numAtoms Total number of atoms.
56 * \param[in,out] d_x Buffer containing initial coordinates, and where the updated ones will be written.
57 * \param[out] d_xp Buffer where a copy of the initial coordinates will be written.
58 * \param[in,out] d_v Buffer containing initial velocities, and where the updated ones will be written.
59 * \param[in] d_f Buffer containing forces.
60 * \param[in] d_inverseMasses Buffer containing atoms' reciprocal masses.
62 * \param doTemperatureScaling Whether temperature scaling is needed.
63 * \param numTempScaleValues Number of different T-couple values.
64 * \param d_tempScaleGroups Mapping of atoms into temperature scaling groups.
65 * \param d_lambdas Temperature scaling factors (one per group).
66 * \param prVelocityScalingType Type of Parrinello-Rahman velocity rescaling.
67 * \param prVelocityScalingMatrixDiagonal Diagonal elements of Parrinello-Rahman velocity scaling matrix.
68 * \param deviceStream Device stream for kernel launch.
70 void launchLeapFrogKernel(int numAtoms,
71 DeviceBuffer<Float3> d_x,
72 DeviceBuffer<Float3> d_xp,
73 DeviceBuffer<Float3> d_v,
74 DeviceBuffer<Float3> d_f,
75 DeviceBuffer<float> d_inverseMasses,
77 bool doTemperatureScaling,
78 int numTempScaleValues,
79 DeviceBuffer<unsigned short> d_tempScaleGroups,
80 DeviceBuffer<float> d_lambdas,
81 VelocityScalingType prVelocityScalingType,
82 Float3 prVelocityScalingMatrixDiagonal,
83 const DeviceStream& deviceStream);