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35 /*! \libinternal \file
37 * \brief Declarations for GPU implementation of Leap-Frog.
39 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
44 #ifndef GMX_MDLIB_LEAPFROG_GPU_H
45 #define GMX_MDLIB_LEAPFROG_GPU_H
50 # include "gromacs/gpu_utils/devicebuffer.cuh"
51 # include "gromacs/gpu_utils/gputraits.cuh"
54 # include "gromacs/gpu_utils/devicebuffer_sycl.h"
55 # include "gromacs/gpu_utils/gputraits_sycl.h"
58 #include "gromacs/gpu_utils/hostallocator.h"
59 #include "gromacs/pbcutil/pbc.h"
60 #include "gromacs/pbcutil/pbc_aiuc.h"
61 #include "gromacs/utility/arrayref.h"
62 #include "gromacs/utility/classhelpers.h"
72 /*! \brief Sets the number of different temperature coupling values
74 * This is needed to template the kernel
75 * \todo Unify with similar enum in CPU update module
77 enum class NumTempScaleValues
79 None = 0, //!< No temperature coupling
80 Single = 1, //!< Single T-scaling value (one group)
81 Multiple = 2, //!< Multiple T-scaling values, need to use T-group indices
82 Count = 3 //!< Number of valid values
85 /*! \brief Different variants of the Parrinello-Rahman velocity scaling
87 * This is needed to template the kernel
88 * \todo Unify with similar enum in CPU update module
90 enum class VelocityScalingType
92 None = 0, //!< Do not apply velocity scaling (not a PR-coupling run or step)
93 Diagonal = 1, //!< Apply velocity scaling using a diagonal matrix
94 Count = 2 //!< Number of valid values
101 /*! \brief Constructor.
103 * \param[in] deviceContext Device context (dummy in CUDA).
104 * \param[in] deviceStream Device stream to use.
106 LeapFrogGpu(const DeviceContext& deviceContext, const DeviceStream& deviceStream);
111 * Integrates the equation of motion using Leap-Frog algorithm.
112 * Updates coordinates and velocities on the GPU. The current coordinates are saved for constraints.
114 * \param[in,out] d_x Coordinates to update
115 * \param[out] d_xp Place to save the values of initial coordinates coordinates to.
116 * \param[in,out] d_v Velocities (will be updated).
117 * \param[in] d_f Forces.
118 * \param[in] dt Timestep.
119 * \param[in] doTemperatureScaling If velocities should be scaled for temperature coupling.
120 * \param[in] tcstat Temperature coupling data.
121 * \param[in] doParrinelloRahman If current step is a Parrinello-Rahman pressure coupling step.
122 * \param[in] dtPressureCouple Period between pressure coupling steps
123 * \param[in] prVelocityScalingMatrix Parrinello-Rahman velocity scaling matrix
125 void integrate(const DeviceBuffer<float3> d_x,
126 DeviceBuffer<float3> d_xp,
127 DeviceBuffer<float3> d_v,
128 const DeviceBuffer<float3> d_f,
130 const bool doTemperatureScaling,
131 gmx::ArrayRef<const t_grp_tcstat> tcstat,
132 const bool doParrinelloRahman,
133 const float dtPressureCouple,
134 const matrix prVelocityScalingMatrix);
136 /*! \brief Set the integrator
138 * Allocates memory for inverse masses, and, if needed for temperature scaling factor(s)
139 * and temperature coupling groups. Copies inverse masses and temperature coupling groups
142 * \param[in] numAtoms Number of atoms in the system.
143 * \param[in] inverseMasses Inverse masses of atoms.
144 * \param[in] numTempScaleValues Number of temperature scale groups.
145 * \param[in] tempScaleGroups Maps the atom index to temperature scale value.
147 void set(const int numAtoms,
148 const real* inverseMasses,
149 int numTempScaleValues,
150 const unsigned short* tempScaleGroups);
152 /*! \brief Class with hardware-specific interfaces and implementations.*/
156 //! GPU context object
157 const DeviceContext& deviceContext_;
159 const DeviceStream& deviceStream_;
160 //! GPU kernel launch config
161 KernelLaunchConfig kernelLaunchConfig_;
165 //! 1/mass for all atoms (GPU)
166 DeviceBuffer<float> d_inverseMasses_;
167 //! Current size of the reciprocal masses array
168 int numInverseMasses_ = -1;
169 //! Maximum size of the reciprocal masses array
170 int numInverseMassesAlloc_ = -1;
172 //! Number of temperature coupling groups (zero = no coupling)
173 int numTempScaleValues_ = 0;
174 /*! \brief Array with temperature scaling factors.
175 * This is temporary solution to remap data from t_grp_tcstat into plain array.
177 * \todo Replace with better solution.
179 gmx::HostVector<float> h_lambdas_;
180 //! Device-side temperature scaling factors
181 DeviceBuffer<float> d_lambdas_;
182 //! Current size of the array with temperature scaling factors (lambdas)
183 int numLambdas_ = -1;
184 //! Maximum size of the array with temperature scaling factors (lambdas)
185 int numLambdasAlloc_ = -1;
188 //! Array that maps atom index onto the temperature scaling group to get scaling parameter
189 DeviceBuffer<unsigned short> d_tempScaleGroups_;
190 //! Current size of the temperature coupling groups array
191 int numTempScaleGroups_ = -1;
192 //! Maximum size of the temperature coupling groups array
193 int numTempScaleGroupsAlloc_ = -1;
195 //! Vector with diagonal elements of the Parrinello-Rahman pressure coupling velocity rescale factors
196 float3 prVelocityScalingMatrixDiagonal_;