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37 * Implements PME force gathering 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 /* Valid input instances */
66 //! A couple of valid inputs for boxes.
67 static std::vector<Matrix3x3> const c_sampleBoxes
83 //! A couple of valid inputs for grid sizes
84 static std::vector<IVec> const c_sampleGridSizes
94 static std::vector<real> const c_sampleChargesFull
96 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
99 //! All the input atom gridline indices
100 static std::vector<IVec> const c_sampleGridLineIndicesFull
155 // Spline values/derivatives below are also generated randomly, so they are bogus,
156 // but that should not affect the reproducibility, which we're after
158 //! A lot of bogus input spline values - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values
159 static std::vector<real> const c_sampleSplineValuesFull
161 0.12f, 0.81f, 0.29f, 0.22f, 0.13f, 0.19f, 0.12f, 0.8f, 0.44f, 0.38f, 0.32f, 0.36f, 0.27f, 0.11f, 0.17f, 0.94f, 0.07f, 0.9f, 0.98f, 0.96f, 0.07f, 0.94f, 0.77f, 0.24f, 0.84f, 0.16f, 0.77f, 0.57f, 0.52f, 0.27f, 0.39f, 0.45f, 0.6f, 0.59f, 0.44f, 0.91f, 0.97f, 0.43f, 0.24f, 0.52f, 0.73f, 0.55f, 0.99f, 0.39f, 0.97f, 0.35f, 0.1f, 0.68f, 0.19f, 0.1f, 0.77f, 0.2f, 0.43f, 0.69f, 0.76f, 0.32f, 0.31f, 0.94f, 0.53f, 0.6f, 0.93f, 0.57f, 0.94f, 0.88f, 0.75f, 0.77f, 0.91f, 0.72f, 0.07f, 0.78f, 0.09f, 0.02f, 0.48f, 0.97f, 0.89f, 0.39f, 0.48f, 0.19f, 0.02f, 0.92f, 0.8f, 0.41f, 0.53f, 0.32f, 0.38f, 0.58f, 0.36f, 0.46f, 0.92f, 0.91f, 0.01f, 0.86f, 0.54f, 0.86f, 0.94f, 0.37f, 0.35f, 0.81f, 0.89f, 0.48f,
162 0.34f, 0.18f, 0.11f, 0.02f, 0.87f, 0.95f, 0.66f, 0.67f, 0.38f, 0.45f, 0.04f, 0.94f, 0.54f, 0.76f, 0.58f, 0.83f, 0.31f, 0.73f, 0.71f, 0.06f, 0.35f, 0.32f, 0.35f, 0.61f, 0.27f, 0.98f, 0.83f, 0.11f, 0.3f, 0.42f, 0.95f, 0.69f, 0.58f, 0.29f, 0.1f, 0.68f, 0.94f, 0.62f, 0.51f, 0.47f, 0.04f, 0.47f, 0.34f, 0.71f, 0.52f, 0.19f, 0.69f, 0.5f, 0.59f, 0.05f, 0.74f, 0.11f, 0.4f, 0.81f, 0.24f, 0.53f, 0.71f, 0.07f, 0.17f, 0.41f, 0.23f, 0.78f, 0.27f, 0.1f, 0.71f, 0.36f, 0.67f, 0.6f, 0.94f, 0.69f, 0.19f, 0.58f, 0.68f, 0.5f, 0.62f, 0.38f, 0.29f, 0.44f, 0.04f, 0.89f, 0.0f, 0.76f, 0.22f, 0.16f, 0.08f, 0.62f, 0.51f, 0.62f, 0.83f, 0.72f, 0.96f, 0.99f, 0.4f, 0.79f, 0.83f, 0.21f, 0.43f, 0.32f, 0.44f, 0.72f,
163 0.21f, 0.4f, 0.93f, 0.07f, 0.11f, 0.41f, 0.24f, 0.04f, 0.36f, 0.15f, 0.92f, 0.08f, 0.99f, 0.35f, 0.42f, 0.7f, 0.17f, 0.39f, 0.69f, 0.0f, 0.86f, 0.89f, 0.59f, 0.81f, 0.77f, 0.15f, 0.89f, 0.17f, 0.76f, 0.67f, 0.58f, 0.78f, 0.26f, 0.19f, 0.69f, 0.18f, 0.46f, 0.6f, 0.69f, 0.23f, 0.34f, 0.3f, 0.64f, 0.34f, 0.6f, 0.99f, 0.69f, 0.57f, 0.75f, 0.07f, 0.36f, 0.75f, 0.81f, 0.8f, 0.42f, 0.09f, 0.94f, 0.66f, 0.35f, 0.67f, 0.34f, 0.66f, 0.02f, 0.47f, 0.78f, 0.21f, 0.02f, 0.18f, 0.42f, 0.2f, 0.46f, 0.34f, 0.4f, 0.46f, 0.96f, 0.86f, 0.25f, 0.25f, 0.22f, 0.37f, 0.59f, 0.19f, 0.45f, 0.61f, 0.04f, 0.71f, 0.77f, 0.51f, 0.77f, 0.15f, 0.78f, 0.36f, 0.62f, 0.24f, 0.86f, 0.2f, 0.77f, 0.08f, 0.09f, 0.3f,
164 0.0f, 0.6f, 0.99f, 0.69f,
167 //! A lot of bogus input spline derivatives - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values
168 static std::vector<real> const c_sampleSplineDerivativesFull
170 0.82f, 0.88f, 0.83f, 0.11f, 0.93f, 0.32f, 0.71f, 0.37f, 0.69f, 0.88f, 0.11f, 0.38f, 0.25f, 0.5f, 0.36f, 0.81f, 0.78f, 0.31f, 0.66f, 0.32f, 0.27f, 0.35f, 0.53f, 0.83f, 0.08f, 0.08f, 0.94f, 0.71f, 0.65f, 0.24f, 0.13f, 0.01f, 0.33f, 0.65f, 0.24f, 0.53f, 0.45f, 0.84f, 0.33f, 0.97f, 0.31f, 0.7f, 0.03f, 0.31f, 0.41f, 0.76f, 0.12f, 0.3f, 0.57f, 0.65f, 0.87f, 0.99f, 0.42f, 0.97f, 0.32f, 0.39f, 0.73f, 0.23f, 0.03f, 0.67f, 0.97f, 0.57f, 0.42f, 0.38f, 0.54f, 0.17f, 0.53f, 0.54f, 0.18f, 0.8f, 0.76f, 0.13f, 0.29f, 0.83f, 0.77f, 0.56f, 0.4f, 0.87f, 0.36f, 0.18f, 0.59f, 0.04f, 0.05f, 0.61f, 0.26f, 0.91f, 0.62f, 0.16f, 0.89f, 0.23f, 0.26f, 0.59f, 0.33f, 0.2f, 0.49f, 0.41f, 0.25f, 0.4f, 0.16f, 0.83f,
171 0.44f, 0.82f, 0.21f, 0.95f, 0.14f, 0.8f, 0.37f, 0.31f, 0.41f, 0.53f, 0.15f, 0.85f, 0.78f, 0.17f, 0.92f, 0.03f, 0.13f, 0.2f, 0.03f, 0.33f, 0.87f, 0.38f, 0, 0.08f, 0.79f, 0.36f, 0.53f, 0.05f, 0.07f, 0.94f, 0.23f, 0.85f, 0.13f, 0.27f, 0.23f, 0.22f, 0.26f, 0.38f, 0.15f, 0.48f, 0.18f, 0.33f, 0.23f, 0.62f, 0.1f, 0.36f, 0.99f, 0.07f, 0.02f, 0.04f, 0.09f, 0.29f, 0.52f, 0.29f, 0.83f, 0.97f, 0.61f, 0.81f, 0.49f, 0.56f, 0.08f, 0.09f, 0.03f, 0.65f, 0.46f, 0.1f, 0.06f, 0.06f, 0.39f, 0.29f, 0.04f, 0.03f, 0.1f, 0.83f, 0.94f, 0.59f, 0.97f, 0.82f, 0.2f, 0.66f, 0.23f, 0.11f, 0.03f, 0.16f, 0.27f, 0.53f, 0.94f, 0.46f, 0.43f, 0.29f, 0.97f, 0.64f, 0.46f, 0.37f, 0.43f, 0.48f, 0.37f, 0.93f, 0.5f, 0.2f,
172 0.92f, 0.09f, 0.74f, 0.55f, 0.44f, 0.05f, 0.13f, 0.17f, 0.79f, 0.44f, 0.11f, 0.6f, 0.64f, 0.05f, 0.96f, 0.3f, 0.45f, 0.47f, 0.42f, 0.74f, 0.91f, 0.06f, 0.89f, 0.24f, 0.26f, 0.68f, 0.4f, 0.88f, 0.5f, 0.65f, 0.48f, 0.15f, 0.0f, 0.41f, 0.67f, 0.4f, 0.31f, 0.73f, 0.77f, 0.36f, 0.26f, 0.74f, 0.46f, 0.56f, 0.78f, 0.92f, 0.32f, 0.9f, 0.06f, 0.55f, 0.6f, 0.13f, 0.38f, 0.93f, 0.5f, 0.92f, 0.96f, 0.82f, 0.0f, 0.04f, 0.9f, 0.55f, 0.97f, 1.0f, 0.23f, 0.46f, 0.52f, 0.49f, 0.0f, 0.32f, 0.16f, 0.4f, 0.62f, 0.36f, 0.03f, 0.63f, 0.16f, 0.58f, 0.97f, 0.03f, 0.44f, 0.07f, 0.22f, 0.75f, 0.32f, 0.61f, 0.94f, 0.33f, 0.7f, 0.57f, 0.5f, 0.84f, 0.7f, 0.47f, 0.18f, 0.09f, 0.25f, 0.77f, 0.94f, 0.85f,
173 0.09f, 0.83f, 0.02f, 0.91f,
176 //! 2 c_sample grids - only non-zero values have to be listed
177 static std::vector<SparseRealGridValuesInput> const c_sampleGrids
179 SparseRealGridValuesInput {{
213 SparseRealGridValuesInput {{
250 //! Input forces for reduction
251 static std::vector<RVec> const c_sampleForcesFull {
286 //! PME orders to test
287 static std::vector<int> const pmeOrders {
290 //! Atom counts to test
291 static std::vector<size_t> const atomCounts {
295 /* Helper structures for test input */
297 //! A structure for all the spline data which depends in size both on the PME order and atom count
298 struct AtomAndPmeOrderSizedData
301 SplineParamsVector splineValues;
302 //! Spline derivatives
303 SplineParamsVector splineDerivatives;
306 //! A structure for all the input atom data which depends in size on atom count - including a range of spline data for different PME orders
310 GridLineIndicesVector gridLineIndices;
312 ChargesVector charges;
314 CoordinatesVector coordinates;
315 //! Spline data for different orders
316 std::map<int, AtomAndPmeOrderSizedData> splineDataByPmeOrder;
319 //! A range of the test input data sets, uniquely identified by the atom count
320 typedef std::map<size_t, AtomSizedData> InputDataByAtomCount;
322 /*! \brief Convenience typedef of the test input parameters - unit cell box, PME interpolation order, grid dimensions,
323 * grid values, overwriting/reducing the input forces, atom count.
325 * The rest of the atom-related input data - gridline indices, spline theta values, spline dtheta values, atom charges -
326 * is looked up in the inputAtomDataSets_ test fixture variable.
328 typedef std::tuple<Matrix3x3, int, IVec, SparseRealGridValuesInput, PmeGatherInputHandling, size_t> GatherInputParameters;
331 class PmeGatherTest : public ::testing::TestWithParam<GatherInputParameters>
334 //! Storage of all the input atom datasets
335 static InputDataByAtomCount s_inputAtomDataSets_;
338 //! Default constructor
339 PmeGatherTest() = default;
340 //! Sets the input atom data references once
341 static void SetUpTestCase()
343 auto gridLineIndicesIt = c_sampleGridLineIndicesFull.begin();
344 auto chargesIt = c_sampleChargesFull.begin();
345 for (auto atomCount : atomCounts)
347 AtomSizedData atomData;
348 atomData.gridLineIndices = GridLineIndicesVector::fromVector(gridLineIndicesIt, gridLineIndicesIt + atomCount);
349 gridLineIndicesIt += atomCount;
350 atomData.charges = ChargesVector::fromVector(chargesIt, chargesIt + atomCount);
351 chargesIt += atomCount;
352 atomData.coordinates.resize(atomCount, RVec {1e6, 1e7, -1e8});
353 /* The coordinates are intentionally bogus in this test - only the size matters; the gridline indices are fed directly as inputs */
354 for (auto pmeOrder : pmeOrders)
356 AtomAndPmeOrderSizedData splineData;
357 const size_t dimSize = atomCount * pmeOrder;
358 for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
360 splineData.splineValues[dimIndex] = SplineParamsDimVector::fromVector(c_sampleSplineValuesFull.begin() + dimIndex * dimSize,
361 c_sampleSplineValuesFull.begin() + (dimIndex + 1) * dimSize);
362 splineData.splineDerivatives[dimIndex] = SplineParamsDimVector::fromVector(c_sampleSplineDerivativesFull.begin() + dimIndex * dimSize,
363 c_sampleSplineDerivativesFull.begin() + (dimIndex + 1) * dimSize);
365 atomData.splineDataByPmeOrder[pmeOrder] = splineData;
367 s_inputAtomDataSets_[atomCount] = atomData;
373 /* Getting the input */
378 SparseRealGridValuesInput nonZeroGridValues;
379 PmeGatherInputHandling inputForceTreatment;
380 std::tie(box, pmeOrder, gridSize, nonZeroGridValues, inputForceTreatment, atomCount) = GetParam();
381 auto inputAtomData = s_inputAtomDataSets_[atomCount];
382 auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder];
384 /* Storing the input where it's needed, running the test */
386 inputRec.nkx = gridSize[XX];
387 inputRec.nky = gridSize[YY];
388 inputRec.nkz = gridSize[ZZ];
389 inputRec.pme_order = pmeOrder;
390 inputRec.coulombtype = eelPME;
392 TestReferenceData refData;
393 const std::map<CodePath, std::string> modesToTest = {{CodePath::CPU, "CPU"}};
394 for (const auto &mode : modesToTest)
396 /* Describing the test uniquely */
397 SCOPED_TRACE(formatString("Testing force gathering with %s for PME grid size %d %d %d"
398 ", order %d, %zu atoms, %s",
400 gridSize[XX], gridSize[YY], gridSize[ZZ],
403 (inputForceTreatment == PmeGatherInputHandling::ReduceWith) ? "with reduction" : "without reduction"
406 PmeSafePointer pmeSafe = pmeInitAtoms(&inputRec, inputAtomData.coordinates, inputAtomData.charges, box);
408 /* Setting some more inputs */
409 pmeSetRealGrid(pmeSafe.get(), mode.first, nonZeroGridValues);
411 pmeSetGridLineIndices(pmeSafe.get(), mode.first, inputAtomData.gridLineIndices);
413 for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
415 pmeSetSplineData(pmeSafe.get(), mode.first, inputAtomSplineData.splineValues[dimIndex], PmeSplineDataType::Values, dimIndex);
416 pmeSetSplineData(pmeSafe.get(), mode.first, inputAtomSplineData.splineDerivatives[dimIndex], PmeSplineDataType::Derivatives, dimIndex);
419 /* Explicitly copying the c_sample forces to be able to modify them */
420 auto inputForcesFull(c_sampleForcesFull);
421 GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
422 auto forces = ForcesVector::fromVector(inputForcesFull.begin(), inputForcesFull.begin() + atomCount);
424 /* Running the force gathering itself */
425 pmePerformGather(pmeSafe.get(), mode.first, inputForceTreatment, forces);
427 /* Check the output forces correctness */
428 TestReferenceChecker forceChecker(refData.rootChecker());
429 const auto ulpTolerance = 3 * pmeOrder;
430 forceChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpTolerance));
431 forceChecker.checkSequence(forces.begin(), forces.end(), "Forces");
436 // An instance of static atom data
437 InputDataByAtomCount PmeGatherTest::s_inputAtomDataSets_;
439 //! Test for PME force gathering
440 TEST_P(PmeGatherTest, ReproducesOutputs)
442 EXPECT_NO_THROW(runTest());
445 //! Instantiation of the PME gathering test
446 INSTANTIATE_TEST_CASE_P(SaneInput, PmeGatherTest, ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
447 ::testing::ValuesIn(pmeOrders),
448 ::testing::ValuesIn(c_sampleGridSizes),
449 ::testing::ValuesIn(c_sampleGrids),
450 ::testing::Values(PmeGatherInputHandling::Overwrite, PmeGatherInputHandling::ReduceWith),
451 ::testing::ValuesIn(atomCounts)));