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37 * Implements PME spline computation and charge spreading tests.
39 * \author Aleksei Iupinov <a.yupinov@gmail.com>
40 * \ingroup module_ewald
47 #include <gmock/gmock.h>
49 #include "gromacs/mdtypes/inputrec.h"
50 #include "gromacs/utility/stringutil.h"
52 #include "testutils/refdata.h"
53 #include "testutils/testasserts.h"
55 #include "pmetestcommon.h"
64 //! PME spline and spread code path being tested
65 enum class PmeSplineAndSpreadOptions
69 SplineAndSpreadUnified
72 /*! \brief Convenience typedef of input parameters - unit cell box, PME interpolation order, grid dimensions,
73 * particle coordinates, particle charges
74 * TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD
76 typedef std::tuple<Matrix3x3, int, IVec, CoordinatesVector, ChargesVector> SplineAndSpreadInputParameters;
78 /*! \brief Test fixture for testing both atom spline parameter computation and charge spreading.
79 * These 2 stages of PME are tightly coupled in the code.
81 class PmeSplineAndSpreadTest : public ::testing::TestWithParam<SplineAndSpreadInputParameters>
84 PmeSplineAndSpreadTest() = default;
88 /* Getting the input */
92 CoordinatesVector coordinates;
93 ChargesVector charges;
95 std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
96 const size_t atomCount = coordinates.size();
98 /* Storing the input where it's needed */
100 inputRec.nkx = gridSize[XX];
101 inputRec.nky = gridSize[YY];
102 inputRec.nkz = gridSize[ZZ];
103 inputRec.pme_order = pmeOrder;
104 inputRec.coulombtype = eelPME;
105 inputRec.epsilon_r = 1.0;
107 TestReferenceData refData;
109 const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {{PmeSplineAndSpreadOptions::SplineAndSpreadUnified, "spline computation and charge spreading (fused)"},
110 {PmeSplineAndSpreadOptions::SplineOnly, "spline computation"},
111 {PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading"}};
113 // There is a subtle problem with multiple comparisons against same reference data:
114 // The subsequent (GPU) spreading runs at one point didn't actually copy the output grid into the proper buffer,
115 // but the reference data was already marked as checked (hasBeenChecked_) by the CPU run, so nothing failed.
116 // For now we will manually track that the count of the grid entries is the same on each run.
117 // This is just a hack for a single specific output though.
118 // What would be much better TODO is to split different codepaths into separate tests,
119 // while making them use the same reference files.
120 bool gridValuesSizeAssigned = false;
121 size_t previousGridValuesSize;
123 for (const auto &context : getPmeTestEnv()->getHardwareContexts())
125 CodePath codePath = context->getCodePath();
126 const bool supportedInput = pmeSupportsInputForMode(*getPmeTestEnv()->hwinfo(), &inputRec, codePath);
129 /* Testing the failure for the unsupported input */
130 EXPECT_THROW(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, box), NotImplementedError);
134 for (const auto &option : optionsToTest)
136 /* Describing the test uniquely in case it fails */
138 SCOPED_TRACE(formatString("Testing %s with %s %sfor PME grid size %d %d %d"
139 ", order %d, %zu atoms",
140 option.second.c_str(), codePathToString(codePath),
141 context->getDescription().c_str(),
142 gridSize[XX], gridSize[YY], gridSize[ZZ],
146 /* Running the test */
148 PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec, codePath, context->getDeviceInfo(), context->getPmeGpuProgram(), box);
149 std::unique_ptr<StatePropagatorDataGpu> stateGpu = (codePath == CodePath::GPU) ? makeStatePropagatorDataGpu(*pmeSafe.get()) : nullptr;
151 pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, coordinates, charges);
153 const bool computeSplines = (option.first == PmeSplineAndSpreadOptions::SplineOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
154 const bool spreadCharges = (option.first == PmeSplineAndSpreadOptions::SpreadOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
158 // Here we should set up the results of the spline computation so that the spread can run.
159 // What is lazy and works is running the separate spline so that it will set it up for us:
160 pmePerformSplineAndSpread(pmeSafe.get(), codePath, true, false);
161 // We know that it is tested in another iteration.
162 // TODO: Clean alternative: read and set the reference gridline indices, spline params
165 pmePerformSplineAndSpread(pmeSafe.get(), codePath, computeSplines, spreadCharges);
166 pmeFinalizeTest(pmeSafe.get(), codePath);
168 /* Outputs correctness check */
169 /* All tolerances were picked empirically for single precision on CPU */
171 TestReferenceChecker rootChecker(refData.rootChecker());
173 const auto maxGridSize = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
174 const auto ulpToleranceSplineValues = 4 * (pmeOrder - 2) * maxGridSize;
175 /* 4 is a modest estimate for amount of operations; (pmeOrder - 2) is a number of iterations;
176 * maxGridSize is inverse of the smallest positive fractional coordinate (which are interpolated by the splines).
181 const char *dimString[] = { "X", "Y", "Z" };
184 SCOPED_TRACE(formatString("Testing spline values with tolerance of %d", ulpToleranceSplineValues));
185 TestReferenceChecker splineValuesChecker(rootChecker.checkCompound("Splines", "Values"));
186 splineValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
187 for (int i = 0; i < DIM; i++)
189 auto splineValuesDim = pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Values, i);
190 splineValuesChecker.checkSequence(splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
193 /* Spline derivatives */
194 const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
195 /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
196 SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %d", ulpToleranceSplineDerivatives));
197 TestReferenceChecker splineDerivativesChecker(rootChecker.checkCompound("Splines", "Derivatives"));
198 splineDerivativesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
199 for (int i = 0; i < DIM; i++)
201 auto splineDerivativesDim = pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Derivatives, i);
202 splineDerivativesChecker.checkSequence(splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
205 /* Particle gridline indices */
206 auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), codePath);
207 rootChecker.checkSequence(gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
212 /* The wrapped grid */
213 SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), codePath);
214 TestReferenceChecker gridValuesChecker(rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
215 const auto ulpToleranceGrid = 2 * ulpToleranceSplineValues * static_cast<int>(ceil(sqrt(atomCount)));
216 /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
217 SCOPED_TRACE(formatString("Testing grid values with tolerance of %d", ulpToleranceGrid));
218 if (!gridValuesSizeAssigned)
220 previousGridValuesSize = nonZeroGridValues.size();
221 gridValuesSizeAssigned = true;
225 EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
228 gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
229 for (const auto &point : nonZeroGridValues)
231 gridValuesChecker.checkReal(point.second, point.first.c_str());
240 /*! \brief Test for spline parameter computation and charge spreading. */
241 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
243 EXPECT_NO_THROW(runTest());
246 /* Valid input instances */
248 //! A couple of valid inputs for boxes.
249 std::vector<Matrix3x3> const c_sampleBoxes
265 //! A couple of valid inputs for grid sizes.
266 std::vector<IVec> const c_sampleGridSizes
277 std::vector<real> const c_sampleChargesFull
279 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F, 4.13F, 3.31F, 2.8F, 5.83F, 5.09F, 6.1F, 2.86F, 0.24F, 5.76F, 5.19F, 0.72F
282 auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
284 auto const c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2);
286 auto const c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13);
288 //! Random coordinate vectors
289 CoordinatesVector const c_sampleCoordinatesFull
294 16.0F, 1.02F, 0.22F // 2 box lengths in x
304 16.0001F, 1.52F, 1.19F // > 2 box lengths in x
306 1.43F, 1.1F, 4.1F // > 2 box lengths in z
308 -1.08F, 1.19F, 0.08F // negative x
312 1.32F, -1.48F, 0.16F // negative y
316 0.95F, 7.7F, -0.48F // > 2 box lengths in y, negative z
327 //! 1 coordinate vector
328 CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(), c_sampleCoordinatesFull.begin() + 1);
329 //! 2 coordinate vectors
330 CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1, c_sampleCoordinatesFull.begin() + 3);
331 //! 13 coordinate vectors
332 CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3, c_sampleCoordinatesFull.begin() + 16);
334 //! moved out from instantiantions for readability
335 auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
336 //! moved out from instantiantions for readability
337 auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
338 //! moved out from instantiantions for readability
339 auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
341 /*! \brief Instantiation of the test with valid input and 1 atom */
342 INSTANTIATE_TEST_CASE_P(SaneInput1, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
343 ::testing::Values(c_sampleCoordinates1),
344 ::testing::Values(c_sampleCharges1)
347 /*! \brief Instantiation of the test with valid input and 2 atoms */
348 INSTANTIATE_TEST_CASE_P(SaneInput2, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
349 ::testing::Values(c_sampleCoordinates2),
350 ::testing::Values(c_sampleCharges2)
352 /*! \brief Instantiation of the test with valid input and 13 atoms */
353 INSTANTIATE_TEST_CASE_P(SaneInput13, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
354 ::testing::Values(c_sampleCoordinates13),
355 ::testing::Values(c_sampleCharges13)