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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/test_hardware_environment.h"
54 #include "testutils/testasserts.h"
56 #include "pmetestcommon.h"
65 //! PME spline and spread code path being tested
66 enum class PmeSplineAndSpreadOptions
70 SplineAndSpreadUnified
73 /*! \brief Convenience typedef of input parameters - unit cell box, PME interpolation order, grid
74 * dimensions, particle coordinates, particle charges
75 * TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD
77 typedef std::tuple<Matrix3x3, int, IVec, CoordinatesVector, ChargesVector> SplineAndSpreadInputParameters;
79 /*! \brief Test fixture for testing both atom spline parameter computation and charge spreading.
80 * These 2 stages of PME are tightly coupled in the code.
82 class PmeSplineAndSpreadTest : public ::testing::TestWithParam<SplineAndSpreadInputParameters>
85 PmeSplineAndSpreadTest() = default;
87 //! Sets the programs once
88 static void SetUpTestCase() { s_pmeTestHardwareContexts = createPmeTestHardwareContextList(); }
93 /* Getting the input */
97 CoordinatesVector coordinates;
98 ChargesVector charges;
100 std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
101 const size_t atomCount = coordinates.size();
103 /* Storing the input where it's needed */
105 inputRec.nkx = gridSize[XX];
106 inputRec.nky = gridSize[YY];
107 inputRec.nkz = gridSize[ZZ];
108 inputRec.pme_order = pmeOrder;
109 inputRec.coulombtype = eelPME;
110 inputRec.epsilon_r = 1.0;
112 const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {
113 { PmeSplineAndSpreadOptions::SplineAndSpreadUnified,
114 "spline computation and charge spreading (fused)" },
115 { PmeSplineAndSpreadOptions::SplineOnly, "spline computation" },
116 { PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading" }
119 // There is a subtle problem with multiple comparisons against same reference data:
120 // The subsequent (GPU) spreading runs at one point didn't actually copy the output grid
121 // into the proper buffer, but the reference data was already marked as checked
122 // (hasBeenChecked_) by the CPU run, so nothing failed. For now we will manually track that
123 // the count of the grid entries is the same on each run. This is just a hack for a single
124 // specific output though. What would be much better TODO is to split different codepaths
125 // into separate tests, while making them use the same reference files.
126 bool gridValuesSizeAssigned = false;
127 size_t previousGridValuesSize;
129 TestReferenceData refData;
130 for (const auto& pmeTestHardwareContext : s_pmeTestHardwareContexts)
132 pmeTestHardwareContext->activate();
133 CodePath codePath = pmeTestHardwareContext->codePath();
134 const bool supportedInput = pmeSupportsInputForMode(
135 *getTestHardwareEnvironment()->hwinfo(), &inputRec, codePath);
138 /* Testing the failure for the unsupported input */
139 EXPECT_THROW_GMX(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box),
140 NotImplementedError);
144 for (const auto& option : optionsToTest)
146 /* Describing the test uniquely in case it fails */
148 SCOPED_TRACE(formatString(
149 "Testing %s on %s for PME grid size %d %d %d"
150 ", order %d, %zu atoms",
151 option.second.c_str(), pmeTestHardwareContext->description().c_str(),
152 gridSize[XX], gridSize[YY], gridSize[ZZ], pmeOrder, atomCount));
154 /* Running the test */
156 PmeSafePointer pmeSafe =
157 pmeInitWrapper(&inputRec, codePath, pmeTestHardwareContext->deviceContext(),
158 pmeTestHardwareContext->deviceStream(),
159 pmeTestHardwareContext->pmeGpuProgram(), box);
160 std::unique_ptr<StatePropagatorDataGpu> stateGpu =
161 (codePath == CodePath::GPU)
162 ? makeStatePropagatorDataGpu(*pmeSafe.get(),
163 pmeTestHardwareContext->deviceContext(),
164 pmeTestHardwareContext->deviceStream())
167 pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, coordinates, charges);
169 const bool computeSplines =
170 (option.first == PmeSplineAndSpreadOptions::SplineOnly)
171 || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
172 const bool spreadCharges =
173 (option.first == PmeSplineAndSpreadOptions::SpreadOnly)
174 || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
178 // Here we should set up the results of the spline computation so that the spread can run.
179 // What is lazy and works is running the separate spline so that it will set it up for us:
180 pmePerformSplineAndSpread(pmeSafe.get(), codePath, true, false);
181 // We know that it is tested in another iteration.
182 // TODO: Clean alternative: read and set the reference gridline indices, spline params
185 pmePerformSplineAndSpread(pmeSafe.get(), codePath, computeSplines, spreadCharges);
186 pmeFinalizeTest(pmeSafe.get(), codePath);
188 /* Outputs correctness check */
189 /* All tolerances were picked empirically for single precision on CPU */
191 TestReferenceChecker rootChecker(refData.rootChecker());
193 const auto maxGridSize = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
194 const auto ulpToleranceSplineValues = 4 * (pmeOrder - 2) * maxGridSize;
195 /* 4 is a modest estimate for amount of operations; (pmeOrder - 2) is a number of iterations;
196 * maxGridSize is inverse of the smallest positive fractional coordinate (which are interpolated by the splines).
201 const char* dimString[] = { "X", "Y", "Z" };
204 SCOPED_TRACE(formatString("Testing spline values with tolerance of %d",
205 ulpToleranceSplineValues));
206 TestReferenceChecker splineValuesChecker(
207 rootChecker.checkCompound("Splines", "Values"));
208 splineValuesChecker.setDefaultTolerance(
209 relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
210 for (int i = 0; i < DIM; i++)
212 auto splineValuesDim =
213 pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Values, i);
214 splineValuesChecker.checkSequence(splineValuesDim.begin(),
215 splineValuesDim.end(), dimString[i]);
218 /* Spline derivatives */
219 const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
220 /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
221 SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %d",
222 ulpToleranceSplineDerivatives));
223 TestReferenceChecker splineDerivativesChecker(
224 rootChecker.checkCompound("Splines", "Derivatives"));
225 splineDerivativesChecker.setDefaultTolerance(
226 relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
227 for (int i = 0; i < DIM; i++)
229 auto splineDerivativesDim = pmeGetSplineData(
230 pmeSafe.get(), codePath, PmeSplineDataType::Derivatives, i);
231 splineDerivativesChecker.checkSequence(
232 splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
235 /* Particle gridline indices */
236 auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), codePath);
237 rootChecker.checkSequence(gridLineIndices.begin(), gridLineIndices.end(),
243 /* The wrapped grid */
244 SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), codePath);
245 TestReferenceChecker gridValuesChecker(
246 rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
247 const auto ulpToleranceGrid =
248 2 * ulpToleranceSplineValues
249 * static_cast<int>(ceil(sqrt(static_cast<real>(atomCount))));
250 /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
251 SCOPED_TRACE(formatString("Testing grid values with tolerance of %d", ulpToleranceGrid));
252 if (!gridValuesSizeAssigned)
254 previousGridValuesSize = nonZeroGridValues.size();
255 gridValuesSizeAssigned = true;
259 EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
262 gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
263 for (const auto& point : nonZeroGridValues)
265 gridValuesChecker.checkReal(point.second, point.first.c_str());
272 static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
275 std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeSplineAndSpreadTest::s_pmeTestHardwareContexts;
278 /*! \brief Test for spline parameter computation and charge spreading. */
279 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
281 EXPECT_NO_THROW_GMX(runTest());
284 /* Valid input instances */
286 //! A couple of valid inputs for boxes.
287 std::vector<Matrix3x3> const c_sampleBoxes{
289 Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
291 Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
294 //! A couple of valid inputs for grid sizes.
295 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } };
298 std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
299 4.13F, 3.31F, 2.8F, 5.83F, 5.09F, 6.1F,
300 2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
302 auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
304 auto const c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2);
306 auto const c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13);
308 //! Random coordinate vectors
309 CoordinatesVector const c_sampleCoordinatesFull{ { 5.59F, 1.37F, 0.95F },
311 16.0F, 1.02F, 0.22F // 2 box lengths in x
313 { 0.034F, 1.65F, 0.22F },
314 { 0.33F, 0.92F, 1.56F },
315 { 1.16F, 0.75F, 0.39F },
316 { 0.5F, 1.63F, 1.14F },
318 16.0001F, 1.52F, 1.19F // > 2 box lengths in x
321 1.43F, 1.1F, 4.1F // > 2 box lengths in z
324 -1.08F, 1.19F, 0.08F // negative x
326 { 1.6F, 0.93F, 0.53F },
328 1.32F, -1.48F, 0.16F // negative y
330 { 0.87F, 0.0F, 0.33F },
332 0.95F, 7.7F, -0.48F // > 2 box lengths in y, negative z
334 { 1.23F, 0.91F, 0.68F },
335 { 0.19F, 1.45F, 0.94F },
336 { 1.28F, 0.46F, 0.38F },
337 { 1.21F, 0.23F, 1.0F } };
338 //! 1 coordinate vector
339 CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(),
340 c_sampleCoordinatesFull.begin() + 1);
341 //! 2 coordinate vectors
342 CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1,
343 c_sampleCoordinatesFull.begin() + 3);
344 //! 13 coordinate vectors
345 CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3,
346 c_sampleCoordinatesFull.begin() + 16);
348 //! moved out from instantiantions for readability
349 auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
350 //! moved out from instantiantions for readability
351 auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
352 //! moved out from instantiantions for readability
353 auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
355 /*! \brief Instantiation of the test with valid input and 1 atom */
356 INSTANTIATE_TEST_CASE_P(SaneInput1,
357 PmeSplineAndSpreadTest,
358 ::testing::Combine(c_inputBoxes,
361 ::testing::Values(c_sampleCoordinates1),
362 ::testing::Values(c_sampleCharges1)));
364 /*! \brief Instantiation of the test with valid input and 2 atoms */
365 INSTANTIATE_TEST_CASE_P(SaneInput2,
366 PmeSplineAndSpreadTest,
367 ::testing::Combine(c_inputBoxes,
370 ::testing::Values(c_sampleCoordinates2),
371 ::testing::Values(c_sampleCharges2)));
372 /*! \brief Instantiation of the test with valid input and 13 atoms */
373 INSTANTIATE_TEST_CASE_P(SaneInput13,
374 PmeSplineAndSpreadTest,
375 ::testing::Combine(c_inputBoxes,
378 ::testing::Values(c_sampleCoordinates13),
379 ::testing::Values(c_sampleCharges13)));