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37 * \brief Declare backend-specific LINCS GPU functions
39 * \author Artem Zhmurov <zhmurov@gmail.com>
40 * \author Alan Gray <alang@nvidia.com>
42 * \ingroup module_mdlib
44 #ifndef GMX_MDLIB_LINCS_GPU_INTERNAL_H
45 #define GMX_MDLIB_LINCS_GPU_INTERNAL_H
47 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
48 #include "gromacs/gpu_utils/gputraits.h"
55 struct LincsGpuKernelParameters;
57 //! Number of threads in a GPU block
58 constexpr static int c_threadsPerBlock = 256;
60 /*! \brief Backend-specific function to launch LINCS kernel.
62 * \param kernelParams LINCS parameters.
63 * \param d_x Initial coordinates before the integration.
64 * \param d_xp Coordinates after the integration which will be updated.
65 * \param updateVelocities Whether to also update velocities.
66 * \param d_v Velocities to update (ignored if \p updateVelocities is \c false).
67 * \param invdt Reciprocal of timestep.
68 * \param computeVirial Whether to compute the virial.
69 * \param deviceStream Device stream for kernel launch.
71 void launchLincsGpuKernel(LincsGpuKernelParameters& kernelParams,
72 const DeviceBuffer<Float3>& d_x,
73 DeviceBuffer<Float3> d_xp,
74 bool updateVelocities,
75 DeviceBuffer<Float3> d_v,
78 const DeviceStream& deviceStream);
82 #endif // GMX_MDLIB_LINCS_GPU_INTERNAL_H