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37 * Describes common routines and types for PME tests.
39 * \author Aleksei Iupinov <a.yupinov@gmail.com>
40 * \ingroup module_ewald
42 #ifndef GMX_EWALD_PME_TEST_COMMON_H
43 #define GMX_EWALD_PME_TEST_COMMON_H
49 #include "gromacs/ewald/pme.h"
50 #include "gromacs/ewald/pme_gpu_internal.h"
51 #include "gromacs/math/gmxcomplex.h"
52 #include "gromacs/mdtypes/state_propagator_data_gpu.h"
53 #include "gromacs/utility/unique_cptr.h"
55 #include "testutils/test_device.h"
66 //! Hardware code path being tested
67 enum class CodePath : int
73 //! Total number of code paths
77 // Convenience typedefs
78 //! A safe pointer type for PME.
79 typedef gmx::unique_cptr<gmx_pme_t, gmx_pme_destroy> PmeSafePointer;
81 typedef std::vector<real> ChargesVector;
83 typedef std::vector<RVec> CoordinatesVector;
85 typedef ArrayRef<RVec> ForcesVector;
87 typedef std::vector<IVec> GridLineIndicesVector;
88 /*! \brief Spline parameters (theta or dtheta).
89 * A reference to a single dimension's spline data; this means (atomCount * pmeOrder) values or derivatives.
91 typedef ArrayRef<const real> SplineParamsDimVector;
92 /*! \brief Spline parameters (theta or dtheta) in all 3 dimensions
94 typedef std::array<SplineParamsDimVector, DIM> SplineParamsVector;
96 //! Non-zero grid values for test input; keys are 3d indices (IVec)
97 template<typename ValueType>
98 using SparseGridValuesInput = std::map<IVec, ValueType>;
99 //! Non-zero real grid values
100 typedef SparseGridValuesInput<real> SparseRealGridValuesInput;
101 //! Non-zero complex grid values
102 typedef SparseGridValuesInput<t_complex> SparseComplexGridValuesInput;
103 //! Non-zero grid values for test output; keys are string representations of the cells' 3d indices (IVec); this allows for better sorting.
104 template<typename ValueType>
105 using SparseGridValuesOutput = std::map<std::string, ValueType>;
106 //! Non-zero real grid values
107 typedef SparseGridValuesOutput<real> SparseRealGridValuesOutput;
108 //! Non-zero complex grid values
109 typedef SparseGridValuesOutput<t_complex> SparseComplexGridValuesOutput;
110 //! TODO: make proper C++ matrix for the whole Gromacs, get rid of this
111 typedef std::array<real, DIM * DIM> Matrix3x3;
113 enum class PmeSolveAlgorithm : int
115 //! Coulomb electrostatics
119 //! Total number of solvers
125 //! Tells if this generally valid PME input is supported for this mode
126 bool pmeSupportsInputForMode(const gmx_hw_info_t& hwinfo, const t_inputrec* inputRec, CodePath mode);
128 //! Spline moduli are computed in double precision, so they're very good in single precision
129 constexpr int64_t c_splineModuliSinglePrecisionUlps = 1;
130 /*! \brief For double precision checks, the recursive interpolation
131 * and use of trig functions in make_dft_mod require a lot more flops,
132 * and thus opportunity for deviation between implementations. */
133 uint64_t getSplineModuliDoublePrecisionUlps(int splineOrder);
137 //! PME initialization
138 PmeSafePointer pmeInitWrapper(const t_inputrec* inputRec,
140 const DeviceContext* deviceContext,
141 const DeviceStream* deviceStream,
142 const PmeGpuProgram* pmeGpuProgram,
143 const Matrix3x3& box,
144 real ewaldCoeff_q = 1.0F,
145 real ewaldCoeff_lj = 1.0F);
147 //! Simple PME initialization based on inputrec only
148 PmeSafePointer pmeInitEmpty(const t_inputrec* inputRec);
150 //! Make a GPU state-propagator manager
151 std::unique_ptr<StatePropagatorDataGpu> makeStatePropagatorDataGpu(const gmx_pme_t& pme,
152 const DeviceContext* deviceContext,
153 const DeviceStream* deviceStream);
154 //! PME initialization with atom data and system box
155 void pmeInitAtoms(gmx_pme_t* pme,
156 StatePropagatorDataGpu* stateGpu,
158 const CoordinatesVector& coordinates,
159 const ChargesVector& charges);
160 //! PME spline computation and charge spreading
161 void pmePerformSplineAndSpread(gmx_pme_t* pme, CodePath mode, bool computeSplines, bool spreadCharges);
163 void pmePerformSolve(const gmx_pme_t* pme,
165 PmeSolveAlgorithm method,
167 GridOrdering gridOrdering,
168 bool computeEnergyAndVirial);
169 //! PME force gathering
170 void pmePerformGather(gmx_pme_t* pme,
172 ForcesVector& forces); //NOLINT(google-runtime-references)
173 //! PME test finalization before fetching the outputs
174 void pmeFinalizeTest(const gmx_pme_t* pme, CodePath mode);
178 //! Setting atom spline values or derivatives to be used in spread/gather
179 void pmeSetSplineData(const gmx_pme_t* pme,
181 const SplineParamsDimVector& splineValues,
182 PmeSplineDataType type,
185 //! Setting gridline indices be used in spread/gather
186 void pmeSetGridLineIndices(gmx_pme_t* pme, CodePath mode, const GridLineIndicesVector& gridLineIndices);
187 //! Setting real grid to be used in gather
188 void pmeSetRealGrid(const gmx_pme_t* pme, CodePath mode, const SparseRealGridValuesInput& gridValues);
189 void pmeSetComplexGrid(const gmx_pme_t* pme,
191 GridOrdering gridOrdering,
192 const SparseComplexGridValuesInput& gridValues);
196 //! Getting the single dimension's spline values or derivatives
197 SplineParamsDimVector pmeGetSplineData(const gmx_pme_t* pme, CodePath mode, PmeSplineDataType type, int dimIndex);
198 //! Getting the gridline indices
199 GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t* pme, CodePath mode);
200 //! Getting the real grid (spreading output of pmePerformSplineAndSpread())
201 SparseRealGridValuesOutput pmeGetRealGrid(const gmx_pme_t* pme, CodePath mode);
202 //! Getting the complex grid output of pmePerformSolve()
203 SparseComplexGridValuesOutput pmeGetComplexGrid(const gmx_pme_t* pme, CodePath mode, GridOrdering gridOrdering);
204 //! Getting the reciprocal energy and virial
205 PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t* pme, CodePath mode, PmeSolveAlgorithm method);
207 struct PmeTestHardwareContext
209 //! Hardware path for the code being tested.
211 //! Returns a human-readable context description line
212 std::string description() const;
213 //! Pointer to the global test hardware device (if on GPU)
214 TestDevice* testDevice_ = nullptr;
215 //! PME GPU program if needed
216 PmeGpuProgramStorage pmeGpuProgram_ = nullptr;
217 // Constructor for CPU context
218 PmeTestHardwareContext();
219 // Constructor for GPU context
220 explicit PmeTestHardwareContext(TestDevice* testDevice);
222 //! Get the code path
223 CodePath codePath() const { return codePath_; }
224 //! Get the PME GPU program
225 const PmeGpuProgram* pmeGpuProgram() const
227 return codePath() == CodePath::GPU ? pmeGpuProgram_.get() : nullptr;
230 const DeviceContext* deviceContext() const
232 return codePath() == CodePath::GPU ? &testDevice_->deviceContext() : nullptr;
235 const DeviceStream* deviceStream() const
237 return codePath() == CodePath::GPU ? &testDevice_->deviceStream() : nullptr;
240 //! Activate the context (set the device)
241 void activate() const;
244 std::vector<std::unique_ptr<PmeTestHardwareContext>> createPmeTestHardwareContextList();
246 //! A couple of valid inputs for boxes.
247 extern const std::map<std::string, Matrix3x3> c_inputBoxes;
249 //! Valid PME orders for testing
250 extern std::vector<int> c_inputPmeOrders;
255 #endif // GMX_EWALD_PME_TEST_COMMON_H