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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"
56 #include "testhardwarecontexts.h"
65 /* Valid input instances */
67 //! A couple of valid inputs for boxes.
68 std::vector<Matrix3x3> const c_sampleBoxes{
70 Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
72 Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
75 //! A couple of valid inputs for grid sizes
76 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 13, 15, 11 } };
78 std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
79 4.13F, 3.31F, 2.8F, 5.83F, 5.09F, 6.1F,
80 2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
82 //! All the input atom gridline indices
83 std::vector<IVec> const c_sampleGridLineIndicesFull{
84 IVec{ 4, 2, 6 }, IVec{ 1, 4, 10 }, IVec{ 0, 6, 6 }, IVec{ 0, 1, 4 }, IVec{ 6, 3, 0 },
85 IVec{ 7, 2, 2 }, IVec{ 8, 3, 1 }, IVec{ 4, 0, 3 }, IVec{ 0, 0, 0 }, IVec{ 8, 5, 8 },
86 IVec{ 4, 4, 2 }, IVec{ 7, 1, 7 }, IVec{ 8, 5, 5 }, IVec{ 2, 6, 5 }, IVec{ 1, 6, 2 },
87 IVec{ 7, 1, 8 }, IVec{ 3, 5, 1 },
90 // Spline values/derivatives below are also generated randomly, so they are bogus,
91 // but that should not affect the reproducibility, which we're after
93 //! 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
94 std::vector<real> const c_sampleSplineValuesFull{
95 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,
96 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,
97 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,
98 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,
99 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,
100 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,
101 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,
102 0.86F, 0.54F, 0.86F, 0.94F, 0.37F, 0.35F, 0.81F, 0.89F, 0.48F, 0.34F, 0.18F, 0.11F, 0.02F,
103 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,
104 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,
105 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,
106 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,
107 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,
108 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,
109 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,
110 0.21F, 0.43F, 0.32F, 0.44F, 0.72F, 0.21F, 0.4F, 0.93F, 0.07F, 0.11F, 0.41F, 0.24F, 0.04F,
111 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,
112 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,
113 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,
114 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,
115 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,
116 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,
117 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,
118 0.3F, 0.0F, 0.6F, 0.99F, 0.69F,
121 //! 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
122 std::vector<real> const c_sampleSplineDerivativesFull{
123 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,
124 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,
125 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,
126 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,
127 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,
128 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,
129 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,
130 0.59F, 0.33F, 0.2F, 0.49F, 0.41F, 0.25F, 0.4F, 0.16F, 0.83F, 0.44F, 0.82F, 0.21F, 0.95F,
131 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,
132 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,
133 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,
134 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,
135 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,
136 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,
137 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,
138 0.48F, 0.37F, 0.93F, 0.5F, 0.2F, 0.92F, 0.09F, 0.74F, 0.55F, 0.44F, 0.05F, 0.13F, 0.17F,
139 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,
140 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,
141 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,
142 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,
143 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,
144 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,
145 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,
146 0.85F, 0.09F, 0.83F, 0.02F, 0.91F,
149 //! 2 c_sample grids - only non-zero values have to be listed
150 std::vector<SparseRealGridValuesInput> const c_sampleGrids{ SparseRealGridValuesInput{
151 { IVec{ 0, 0, 0 }, 3.5F },
152 { IVec{ 7, 0, 0 }, -2.5F },
153 { IVec{ 3, 5, 7 }, -0.006F },
154 { IVec{ 1, 6, 7 }, -2.76F },
155 { IVec{ 3, 1, 2 }, 0.6F },
156 { IVec{ 6, 2, 4 }, 7.1F },
157 { IVec{ 4, 5, 6 }, 4.1F },
158 { IVec{ 4, 4, 6 }, -3.7F },
160 SparseRealGridValuesInput{
161 { IVec{ 0, 4, 0 }, 6.F },
162 { IVec{ 4, 2, 7 }, 13.76F },
163 { IVec{ 0, 6, 7 }, 3.6F },
164 { IVec{ 3, 2, 8 }, 0.61F },
165 { IVec{ 5, 4, 3 }, 2.1F },
166 { IVec{ 2, 5, 10 }, 3.6F },
167 { IVec{ 5, 3, 6 }, 2.1F },
168 { IVec{ 6, 6, 6 }, 6.1F },
171 //! Input forces for reduction
172 std::vector<RVec> const c_sampleForcesFull{
173 RVec{ 0.02F, 0.87F, 0.95F }, RVec{ 0.66F, 0.67F, 0.38F }, RVec{ 0.45F, 0.04F, 0.94F },
174 RVec{ 0.54F, 0.76F, 0.58F }, RVec{ 0.83F, 0.31F, 0.73F }, RVec{ 0.71F, 0.06F, 0.35F },
175 RVec{ 0.32F, 0.35F, 0.61F }, RVec{ 0.27F, 0.98F, 0.83F }, RVec{ 0.11F, 0.3F, 0.42F },
176 RVec{ 0.95F, 0.69F, 0.58F }, RVec{ 0.29F, 0.1F, 0.68F }, RVec{ 0.94F, 0.62F, 0.51F },
177 RVec{ 0.47F, 0.04F, 0.47F }, RVec{ 0.34F, 0.71F, 0.52F }
180 //! PME orders to test
181 std::vector<int> const pmeOrders{ 3, 4, 5 };
182 //! Atom counts to test
183 std::vector<size_t> const atomCounts{ 1, 2, 13 };
185 /* Helper structures for test input */
187 //! A structure for all the spline data which depends in size both on the PME order and atom count
188 struct AtomAndPmeOrderSizedData
191 SplineParamsVector splineValues;
192 //! Spline derivatives
193 SplineParamsVector splineDerivatives;
196 //! 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
200 GridLineIndicesVector gridLineIndices;
202 ChargesVector charges;
204 CoordinatesVector coordinates;
205 //! Spline data for different orders
206 std::map<int, AtomAndPmeOrderSizedData> splineDataByPmeOrder;
209 //! A range of the test input data sets, uniquely identified by the atom count
210 typedef std::map<size_t, AtomSizedData> InputDataByAtomCount;
212 /*! \brief Convenience typedef of the test input parameters - unit cell box, PME interpolation
213 * order, grid dimensions, grid values, overwriting/reducing the input forces, atom count.
215 * The rest of the atom-related input data - gridline indices, spline theta values, spline dtheta
216 * values, atom charges - is looked up in the inputAtomDataSets_ test fixture variable.
218 typedef std::tuple<Matrix3x3, int, IVec, SparseRealGridValuesInput, size_t> GatherInputParameters;
221 class PmeGatherTest : public ::testing::TestWithParam<GatherInputParameters>
224 //! Storage of all the input atom datasets
225 static InputDataByAtomCount s_inputAtomDataSets_;
228 PmeGatherTest() = default;
229 //! Sets the input atom data references once
230 static void SetUpTestCase()
233 for (auto atomCount : atomCounts)
235 AtomSizedData atomData;
236 atomData.gridLineIndices =
237 GridLineIndicesVector(c_sampleGridLineIndicesFull).subArray(start, atomCount);
238 atomData.charges = ChargesVector(c_sampleChargesFull).subArray(start, atomCount);
240 atomData.coordinates.resize(atomCount, RVec{ 1e6, 1e7, -1e8 });
241 /* The coordinates are intentionally bogus in this test - only the size matters; the gridline indices are fed directly as inputs */
242 for (auto pmeOrder : pmeOrders)
244 AtomAndPmeOrderSizedData splineData;
245 const size_t dimSize = atomCount * pmeOrder;
246 for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
248 splineData.splineValues[dimIndex] =
249 SplineParamsDimVector(c_sampleSplineValuesFull).subArray(dimIndex * dimSize, dimSize);
250 splineData.splineDerivatives[dimIndex] =
251 SplineParamsDimVector(c_sampleSplineDerivativesFull).subArray(dimIndex * dimSize, dimSize);
253 atomData.splineDataByPmeOrder[pmeOrder] = splineData;
255 s_inputAtomDataSets_[atomCount] = atomData;
261 /* Getting the input */
266 SparseRealGridValuesInput nonZeroGridValues;
267 std::tie(box, pmeOrder, gridSize, nonZeroGridValues, atomCount) = GetParam();
268 auto inputAtomData = s_inputAtomDataSets_[atomCount];
269 auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder];
271 /* Storing the input where it's needed, running the test */
273 inputRec.nkx = gridSize[XX];
274 inputRec.nky = gridSize[YY];
275 inputRec.nkz = gridSize[ZZ];
276 inputRec.pme_order = pmeOrder;
277 inputRec.coulombtype = eelPME;
278 inputRec.epsilon_r = 1.0;
280 TestReferenceData refData;
281 for (const auto& context : getPmeTestEnv()->getHardwareContexts())
283 CodePath codePath = context->codePath();
284 const bool supportedInput =
285 pmeSupportsInputForMode(*getPmeTestEnv()->hwinfo(), &inputRec, codePath);
288 /* Testing the failure for the unsupported input */
289 EXPECT_THROW_GMX(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box),
290 NotImplementedError);
294 /* Describing the test uniquely */
296 formatString("Testing force gathering with %s %sfor PME grid size %d %d %d"
297 ", order %d, %zu atoms",
298 codePathToString(codePath), context->description().c_str(),
299 gridSize[XX], gridSize[YY], gridSize[ZZ], pmeOrder, atomCount));
301 PmeSafePointer pmeSafe =
302 pmeInitWrapper(&inputRec, codePath, context->deviceContext(),
303 context->deviceStream(), context->pmeGpuProgram(), box);
304 std::unique_ptr<StatePropagatorDataGpu> stateGpu =
305 (codePath == CodePath::GPU)
306 ? makeStatePropagatorDataGpu(*pmeSafe.get(), context->deviceContext(),
307 context->deviceStream())
310 pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, inputAtomData.coordinates,
311 inputAtomData.charges);
313 /* Setting some more inputs */
314 pmeSetRealGrid(pmeSafe.get(), codePath, nonZeroGridValues);
315 pmeSetGridLineIndices(pmeSafe.get(), codePath, inputAtomData.gridLineIndices);
316 for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
318 pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineValues[dimIndex],
319 PmeSplineDataType::Values, dimIndex);
320 pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineDerivatives[dimIndex],
321 PmeSplineDataType::Derivatives, dimIndex);
324 /* Explicitly copying the sample forces to be able to modify them */
325 auto inputForcesFull(c_sampleForcesFull);
326 GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
327 auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
329 /* Running the force gathering itself */
330 pmePerformGather(pmeSafe.get(), codePath, forces);
331 pmeFinalizeTest(pmeSafe.get(), codePath);
333 /* Check the output forces correctness */
334 TestReferenceChecker forceChecker(refData.rootChecker());
335 const auto ulpTolerance = 3 * pmeOrder;
336 forceChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpTolerance));
337 forceChecker.checkSequence(forces.begin(), forces.end(), "Forces");
342 // An instance of static atom data
343 InputDataByAtomCount PmeGatherTest::s_inputAtomDataSets_;
345 //! Test for PME force gathering
346 TEST_P(PmeGatherTest, ReproducesOutputs)
348 EXPECT_NO_THROW_GMX(runTest());
351 //! Instantiation of the PME gathering test
352 INSTANTIATE_TEST_CASE_P(SaneInput,
354 ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
355 ::testing::ValuesIn(pmeOrders),
356 ::testing::ValuesIn(c_sampleGridSizes),
357 ::testing::ValuesIn(c_sampleGrids),
358 ::testing::ValuesIn(atomCounts)));