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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 = CoulombInteractionType::Pme;
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 */
149 formatString("Testing %s on %s for PME grid size %d %d %d"
150 ", order %d, %zu atoms",
151 option.second.c_str(),
152 pmeTestHardwareContext->description().c_str(),
159 /* Running the test */
161 PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec,
163 pmeTestHardwareContext->deviceContext(),
164 pmeTestHardwareContext->deviceStream(),
165 pmeTestHardwareContext->pmeGpuProgram(),
167 std::unique_ptr<StatePropagatorDataGpu> stateGpu =
168 (codePath == CodePath::GPU)
169 ? makeStatePropagatorDataGpu(*pmeSafe.get(),
170 pmeTestHardwareContext->deviceContext(),
171 pmeTestHardwareContext->deviceStream())
174 pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, coordinates, charges);
176 const bool computeSplines =
177 (option.first == PmeSplineAndSpreadOptions::SplineOnly)
178 || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
179 const bool spreadCharges =
180 (option.first == PmeSplineAndSpreadOptions::SpreadOnly)
181 || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
185 // Here we should set up the results of the spline computation so that the spread can run.
186 // What is lazy and works is running the separate spline so that it will set it up for us:
187 pmePerformSplineAndSpread(pmeSafe.get(), codePath, true, false);
188 // We know that it is tested in another iteration.
189 // TODO: Clean alternative: read and set the reference gridline indices, spline params
192 pmePerformSplineAndSpread(pmeSafe.get(), codePath, computeSplines, spreadCharges);
193 pmeFinalizeTest(pmeSafe.get(), codePath);
195 /* Outputs correctness check */
196 /* All tolerances were picked empirically for single precision on CPU */
198 TestReferenceChecker rootChecker(refData.rootChecker());
200 const auto maxGridSize = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
201 const auto ulpToleranceSplineValues = 4 * (pmeOrder - 2) * maxGridSize;
202 /* 4 is a modest estimate for amount of operations; (pmeOrder - 2) is a number of iterations;
203 * maxGridSize is inverse of the smallest positive fractional coordinate (which are interpolated by the splines).
208 const char* dimString[] = { "X", "Y", "Z" };
211 SCOPED_TRACE(formatString("Testing spline values with tolerance of %d",
212 ulpToleranceSplineValues));
213 TestReferenceChecker splineValuesChecker(
214 rootChecker.checkCompound("Splines", "Values"));
215 splineValuesChecker.setDefaultTolerance(
216 relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
217 for (int i = 0; i < DIM; i++)
219 auto splineValuesDim =
220 pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Values, i);
221 splineValuesChecker.checkSequence(
222 splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
225 /* Spline derivatives */
226 const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
227 /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
228 SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %d",
229 ulpToleranceSplineDerivatives));
230 TestReferenceChecker splineDerivativesChecker(
231 rootChecker.checkCompound("Splines", "Derivatives"));
232 splineDerivativesChecker.setDefaultTolerance(
233 relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
234 for (int i = 0; i < DIM; i++)
236 auto splineDerivativesDim = pmeGetSplineData(
237 pmeSafe.get(), codePath, PmeSplineDataType::Derivatives, i);
238 splineDerivativesChecker.checkSequence(
239 splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
242 /* Particle gridline indices */
243 auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), codePath);
244 rootChecker.checkSequence(
245 gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
250 /* The wrapped grid */
251 SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), codePath);
252 TestReferenceChecker gridValuesChecker(
253 rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
254 const auto ulpToleranceGrid =
255 2 * ulpToleranceSplineValues
256 * static_cast<int>(ceil(sqrt(static_cast<real>(atomCount))));
257 /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
258 SCOPED_TRACE(formatString("Testing grid values with tolerance of %d", ulpToleranceGrid));
259 if (!gridValuesSizeAssigned)
261 previousGridValuesSize = nonZeroGridValues.size();
262 gridValuesSizeAssigned = true;
266 EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
269 gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
270 for (const auto& point : nonZeroGridValues)
272 gridValuesChecker.checkReal(point.second, point.first.c_str());
279 static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
282 std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeSplineAndSpreadTest::s_pmeTestHardwareContexts;
285 /*! \brief Test for spline parameter computation and charge spreading. */
286 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
288 EXPECT_NO_THROW_GMX(runTest());
291 /* Valid input instances */
293 //! A couple of valid inputs for boxes.
294 std::vector<Matrix3x3> const c_sampleBoxes{
296 Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
298 Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
301 //! A couple of valid inputs for grid sizes.
302 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } };
305 std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
306 4.13F, 3.31F, 2.8F, 5.83F, 5.09F, 6.1F,
307 2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
309 auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
311 auto const c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2);
313 auto const c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13);
315 //! Random coordinate vectors
316 CoordinatesVector const c_sampleCoordinatesFull{ { 5.59F, 1.37F, 0.95F },
320 0.22F // 2 box lengths in x
322 { 0.034F, 1.65F, 0.22F },
323 { 0.33F, 0.92F, 1.56F },
324 { 1.16F, 0.75F, 0.39F },
325 { 0.5F, 1.63F, 1.14F },
329 1.19F // > 2 box lengths in x
334 4.1F // > 2 box lengths in z
341 { 1.6F, 0.93F, 0.53F },
347 { 0.87F, 0.0F, 0.33F },
351 -0.48F // > 2 box lengths in y, negative z
353 { 1.23F, 0.91F, 0.68F },
354 { 0.19F, 1.45F, 0.94F },
355 { 1.28F, 0.46F, 0.38F },
356 { 1.21F, 0.23F, 1.0F } };
357 //! 1 coordinate vector
358 CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(),
359 c_sampleCoordinatesFull.begin() + 1);
360 //! 2 coordinate vectors
361 CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1,
362 c_sampleCoordinatesFull.begin() + 3);
363 //! 13 coordinate vectors
364 CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3,
365 c_sampleCoordinatesFull.begin() + 16);
367 //! moved out from instantiantions for readability
368 auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
369 //! moved out from instantiantions for readability
370 auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
371 //! moved out from instantiantions for readability
372 auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
374 /*! \brief Instantiation of the test with valid input and 1 atom */
375 INSTANTIATE_TEST_CASE_P(SaneInput1,
376 PmeSplineAndSpreadTest,
377 ::testing::Combine(c_inputBoxes,
380 ::testing::Values(c_sampleCoordinates1),
381 ::testing::Values(c_sampleCharges1)));
383 /*! \brief Instantiation of the test with valid input and 2 atoms */
384 INSTANTIATE_TEST_CASE_P(SaneInput2,
385 PmeSplineAndSpreadTest,
386 ::testing::Combine(c_inputBoxes,
389 ::testing::Values(c_sampleCoordinates2),
390 ::testing::Values(c_sampleCharges2)));
391 /*! \brief Instantiation of the test with valid input and 13 atoms */
392 INSTANTIATE_TEST_CASE_P(SaneInput13,
393 PmeSplineAndSpreadTest,
394 ::testing::Combine(c_inputBoxes,
397 ::testing::Values(c_sampleCoordinates13),
398 ::testing::Values(c_sampleCharges13)));