/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2016,2017,2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
/*
* In OpenCL, the structures must be laid out on the host and device exactly the same way.
- * If something is off, one might get an error CL_INVALID_ARG_SIZE if any structure's sizes don't match.
- * What's worse, structures might be of same size but members might be aligned differently,
+ * If something is off, one might get an error CL_INVALID_ARG_SIZE if any structure's sizes don't
+ * match. What's worse, structures might be of same size but members might be aligned differently,
* resulting in wrong kernel results. The structures below are aligned manually.
* The pattern is ordering the members of structs from smallest to largest sizeof
* (arrays behave the same way as sequences of separate fields),
* then there would be no need for macro.
*/
#ifndef __OPENCL_C_VERSION__
-#include "gromacs/gpu_utils/devicebuffer.h"
-#define HIDE_FROM_OPENCL_COMPILER(x) x
-static_assert(sizeof(DeviceBuffer<float>) == 8, "DeviceBuffer is defined as an 8 byte stub for OpenCL C");
-static_assert(sizeof(DeviceBuffer<int>) == 8, "DeviceBuffer is defined as an 8 byte stub for OpenCL C");
+# include "gromacs/gpu_utils/devicebuffer.h"
+# define HIDE_FROM_OPENCL_COMPILER(x) x
+static_assert(sizeof(DeviceBuffer<float>) == 8,
+ "DeviceBuffer is defined as an 8 byte stub for OpenCL C");
+static_assert(sizeof(DeviceBuffer<int>) == 8,
+ "DeviceBuffer is defined as an 8 byte stub for OpenCL C");
#else
-#define HIDE_FROM_OPENCL_COMPILER(x) char8
+# define HIDE_FROM_OPENCL_COMPILER(x) char8
+#endif
+
+#ifndef NUMFEPSTATES
+//! Number of FEP states.
+# define NUMFEPSTATES 2
#endif
/* What follows is all the PME GPU function arguments,
*/
struct PmeGpuConstParams
{
- /*! \brief Electrostatics coefficient = ONE_4PI_EPS0 / pme->epsilon_r */
+ /*! \brief Electrostatics coefficient = c_one4PiEps0 / pme->epsilon_r */
float elFactor;
- /*! \brief Virial and energy GPU array. Size is PME_GPU_ENERGY_AND_VIRIAL_COUNT (7) floats.
+ /*! \brief Virial and energy GPU array. Size is c_virialAndEnergyCount (7) floats.
* The element order is virxx, viryy, virzz, virxy, virxz, viryz, energy. */
- HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_virialAndEnergy;
+ HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_virialAndEnergy[NUMFEPSTATES];
};
/*! \internal \brief
/* Grid sizes */
/*! \brief Real-space grid data dimensions. */
- int realGridSize[DIM];
+ int realGridSize[DIM];
/*! \brief Real-space grid dimensions, only converted to floating point. */
float realGridSizeFP[DIM];
/*! \brief Real-space grid dimensions (padded). The padding as compared to realGridSize includes the (order - 1) overlap. */
- int realGridSizePadded[DIM]; /* Is major dimension of this ever used in kernels? */
+ int realGridSizePadded[DIM]; /* Is major dimension of this ever used in kernels? */
/*! \brief Fourier grid dimensions. This counts the complex numbers! */
- int complexGridSize[DIM];
+ int complexGridSize[DIM];
/*! \brief Fourier grid dimensions (padded). This counts the complex numbers! */
- int complexGridSizePadded[DIM];
+ int complexGridSizePadded[DIM];
/*! \brief Offsets for X/Y/Z components of d_splineModuli */
- int splineValuesOffset[DIM];
+ int splineValuesOffset[DIM];
/*! \brief Offsets for X/Y/Z components of d_fractShiftsTable and d_gridlineIndicesTable */
- int tablesOffsets[DIM];
+ int tablesOffsets[DIM];
/* Grid arrays */
/*! \brief Real space grid. */
- HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_realGrid;
+ HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_realGrid[NUMFEPSTATES];
/*! \brief Complex grid - used in FFT/solve. If inplace cu/clFFT is used, then it is the same handle as realGrid. */
- HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_fourierGrid;
+ HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_fourierGrid[NUMFEPSTATES];
/*! \brief Grid spline values as in pme->bsp_mod
* (laid out sequentially (XXX....XYYY......YZZZ.....Z))
*/
- HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_splineModuli;
+ HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_splineModuli[NUMFEPSTATES];
/*! \brief Fractional shifts lookup table as in pme->fshx/fshy/fshz, laid out sequentially (XXX....XYYY......YZZZ.....Z) */
HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_fractShiftsTable;
/*! \brief Gridline indices lookup table
};
/*! \internal \brief
- * A GPU data structure for storing the PME data of the atoms, local to this process' domain partition.
- * This only has to be updated every DD step.
+ * A GPU data structure for storing the PME data of the atoms, local to this process' domain
+ * partition. This only has to be updated every DD step.
*/
struct PmeGpuAtomParams
{
/*! \brief Number of local atoms */
- int nAtoms;
+ int nAtoms;
/*! \brief Global GPU memory array handle with input rvec atom coordinates.
* The coordinates themselves change and need to be copied to the GPU for every PME computation,
* but reallocation happens only at DD.
*/
- HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_coordinates;
- /*! \brief Global GPU memory array handle with input atom charges.
+ HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<gmx::RVec>) d_coordinates;
+ /*! \brief Global GPU memory array handle with input atom charges in states A and B.
* The charges only need to be reallocated and copied to the GPU at DD step.
*/
- HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_coefficients;
+ HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_coefficients[NUMFEPSTATES];
/*! \brief Global GPU memory array handle with input/output rvec atom forces.
- * The forces change and need to be copied from (and possibly to) the GPU for every PME computation,
- * but reallocation happens only at DD.
+ * The forces change and need to be copied from (and possibly to) the GPU for every PME
+ * computation, but reallocation happens only at DD.
*/
- HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<float>) d_forces;
+ HIDE_FROM_OPENCL_COMPILER(DeviceBuffer<gmx::RVec>) d_forces;
/*! \brief Global GPU memory array handle with ivec atom gridline indices.
* Computed on GPU in the spline calculation part.
*/
* Basically, spread uses matrix columns (while solve and gather use rows).
* This storage format might be not the most optimal since the box is always triangular so there are zeroes.
*/
- float recipBox[DIM][DIM];
+ float recipBox[DIM][DIM];
/*! \brief The unit cell volume for solving. */
- float boxVolume;
+ float boxVolume;
+
+ /*! \brief The current coefficient scaling value. */
+ float scale;
};
/*! \internal \brief
- * A single structure encompassing almost all the PME data used in GPU kernels on device.
- * This is inherited by the GPU framework-specific structure
- * (PmeGpuCudaKernelParams in pme.cuh).
- * This way, most code preparing the kernel parameters can be GPU-agnostic by casting
- * the kernel parameter data pointer to PmeGpuKernelParamsBase.
+ * A single structure encompassing all the PME data used in GPU kernels on device.
+ * To extend the list with platform-specific parameters, this can be inherited by the
+ * GPU framework-specific structure.
*/
struct PmeGpuKernelParamsBase
{
/*! \brief Constant data that is set once. */
- struct PmeGpuConstParams constants;
+ struct PmeGpuConstParams constants;
/*! \brief Data dependent on the grid size/cutoff. */
- struct PmeGpuGridParams grid;
+ struct PmeGpuGridParams grid;
/*! \brief Data dependent on the DD and local atoms. */
- struct PmeGpuAtomParams atoms;
+ struct PmeGpuAtomParams atoms;
/*! \brief Data that possibly changes for every new PME computation.
* This should be kept up-to-date by calling pme_gpu_prepare_computation(...)
* before launching spreading.
*/
struct PmeGpuDynamicParams current;
+
+ /*! \brief Whether pipelining with PP communications is active
+ * char rather than bool to avoid problem with OpenCL compiler */
+ char usePipeline;
+ /*! \brief Start atom for this stage of pipeline */
+ int pipelineAtomStart;
+ /*! \brief End atom for this stage of pipeline */
+ int pipelineAtomEnd;
+
+ /* These texture objects are only used in CUDA and are related to the grid size. */
+ /*! \brief Texture object for accessing grid.d_fractShiftsTable */
+ HIDE_FROM_OPENCL_COMPILER(DeviceTexture) fractShiftsTableTexture;
+ /*! \brief Texture object for accessing grid.d_gridlineIndicesTable */
+ HIDE_FROM_OPENCL_COMPILER(DeviceTexture) gridlineIndicesTableTexture;
};
#endif
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