Merge branch release-2016 into release-2018
[alexxy/gromacs.git] / src / gromacs / ewald / tests / pmegathertest.cpp
1 /*
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35 /*! \internal \file
36  * \brief
37  * Implements PME force gathering tests.
38  *
39  * \author Aleksei Iupinov <a.yupinov@gmail.com>
40  * \ingroup module_ewald
41  */
42
43 #include "gmxpre.h"
44
45 #include <string>
46
47 #include <gmock/gmock.h>
48
49 #include "gromacs/mdtypes/inputrec.h"
50 #include "gromacs/utility/stringutil.h"
51
52 #include "testutils/refdata.h"
53 #include "testutils/testasserts.h"
54
55 #include "pmetestcommon.h"
56
57 namespace gmx
58 {
59 namespace test
60 {
61 namespace
62 {
63
64 /* Valid input instances */
65
66 //! A couple of valid inputs for boxes.
67 static std::vector<Matrix3x3> const c_sampleBoxes
68 {
69     // normal box
70     Matrix3x3 {{
71                    8.0f, 0.0f, 0.0f,
72                    0.0f, 3.4f, 0.0f,
73                    0.0f, 0.0f, 2.0f
74                }},
75     // triclinic box
76     Matrix3x3 {{
77                    7.0f, 0.0f, 0.0f,
78                    0.0f, 4.1f, 0.0f,
79                    3.5f, 2.0f, 12.2f
80                }},
81 };
82
83 //! A couple of valid inputs for grid sizes
84 static std::vector<IVec> const c_sampleGridSizes
85 {
86     IVec {
87         16, 12, 14
88     },
89     IVec {
90         13, 15, 11
91     }
92 };
93 //! Random charges
94 static std::vector<real> const c_sampleChargesFull
95 {
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
97 };
98
99 //! All the input atom gridline indices
100 static std::vector<IVec> const c_sampleGridLineIndicesFull
101 {
102     IVec {
103         4, 2, 6
104     },
105     IVec {
106         1, 4, 10
107     },
108     IVec {
109         0, 6, 6
110     },
111     IVec {
112         0, 1, 4
113     },
114     IVec {
115         6, 3, 0
116     },
117     IVec {
118         7, 2, 2
119     },
120     IVec {
121         8, 3, 1
122     },
123     IVec {
124         4, 0, 3
125     },
126     IVec {
127         0, 0, 0
128     },
129     IVec {
130         8, 5, 8
131     },
132     IVec {
133         4, 4, 2
134     },
135     IVec {
136         7, 1, 7
137     },
138     IVec {
139         8, 5, 5
140     },
141     IVec {
142         2, 6, 5
143     },
144     IVec {
145         1, 6, 2
146     },
147     IVec {
148         7, 1, 8
149     },
150     IVec {
151         3, 5, 1
152     },
153 };
154
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
157
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
160 {
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,
165 };
166
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
169 {
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,
174 };
175
176 //! 2 c_sample grids - only non-zero values have to be listed
177 static std::vector<SparseRealGridValuesInput> const c_sampleGrids
178 {
179     SparseRealGridValuesInput {{
180                                    IVec {
181                                        0, 0, 0
182                                    }, 3.5f
183                                }, {
184                                    IVec {
185                                        7, 0, 0
186                                    }, -2.5f
187                                },
188                                {
189                                    IVec {
190                                        3, 5, 7
191                                    }, -0.006f
192                                }, {
193                                    IVec {
194                                        1, 6, 7
195                                    }, -2.76f
196                                }, {
197                                    IVec {
198                                        3, 1, 2
199                                    }, 0.6f
200                                },  {
201                                    IVec {
202                                        6, 2, 4
203                                    }, 7.1f
204                                }, {
205                                    IVec {
206                                        4, 5, 6
207                                    }, 4.1f
208                                }, {
209                                    IVec {
210                                        4, 4, 6
211                                    }, -3.7f
212                                }, },
213     SparseRealGridValuesInput {{
214                                    IVec {
215                                        0, 4, 0
216                                    }, 6.f
217                                }, {
218                                    IVec {
219                                        4, 2, 7
220                                    }, 13.76f
221                                }, {
222                                    IVec {
223                                        0, 6, 7
224                                    }, 3.6f
225                                }, {
226                                    IVec {
227                                        3, 2, 8
228                                    }, 0.61f
229                                },
230                                {
231                                    IVec {
232                                        5, 4, 3
233                                    }, 2.1f
234                                },
235                                {
236                                    IVec {
237                                        2, 5, 10
238                                    }, 3.6f
239                                }, {
240                                    IVec {
241                                        5, 3, 6
242                                    }, 2.1f
243                                }, {
244                                    IVec {
245                                        6, 6, 6
246                                    }, 6.1f
247                                }, }
248 };
249
250 //! Input forces for reduction
251 static std::vector<RVec> const c_sampleForcesFull {
252     RVec {
253         0.02f, 0.87f, 0.95f
254     }, RVec {
255         0.66f, 0.67f, 0.38f
256     }, RVec {
257         0.45f, 0.04f, 0.94f
258     }, RVec {
259         0.54f, 0.76f, 0.58f
260     },
261     RVec {
262         0.83f, 0.31f, 0.73f
263     }, RVec {
264         0.71f, 0.06f, 0.35f
265     }, RVec {
266         0.32f, 0.35f, 0.61f
267     }, RVec {
268         0.27f, 0.98f, 0.83f
269     },
270     RVec {
271         0.11f, 0.3f, 0.42f
272     }, RVec {
273         0.95f, 0.69f, 0.58f
274     }, RVec {
275         0.29f, 0.1f, 0.68f
276     }, RVec {
277         0.94f, 0.62f, 0.51f
278     },
279     RVec {
280         0.47f, 0.04f, 0.47f
281     }, RVec {
282         0.34f, 0.71f, 0.52f
283     }
284 };
285
286 //! PME orders to test
287 static std::vector<int> const pmeOrders {
288     3, 4, 5
289 };
290 //! Atom counts to test
291 static std::vector<size_t> const atomCounts {
292     1, 2, 13
293 };
294
295 /* Helper structures for test input */
296
297 //! A structure for all the spline data which depends in size both on the PME order and atom count
298 struct AtomAndPmeOrderSizedData
299 {
300     //! Spline values
301     SplineParamsVector splineValues;
302     //! Spline derivatives
303     SplineParamsVector splineDerivatives;
304 };
305
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
307 struct AtomSizedData
308 {
309     //! Gridline indices
310     GridLineIndicesVector                   gridLineIndices;
311     //! Charges
312     ChargesVector                           charges;
313     //! Coordinates
314     CoordinatesVector                       coordinates;
315     //! Spline data for different orders
316     std::map<int, AtomAndPmeOrderSizedData> splineDataByPmeOrder;
317 };
318
319 //! A range of the test input data sets, uniquely identified by the atom count
320 typedef std::map<size_t, AtomSizedData> InputDataByAtomCount;
321
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.
324  *
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.
327  */
328 typedef std::tuple<Matrix3x3, int, IVec, SparseRealGridValuesInput, PmeForceOutputHandling, size_t> GatherInputParameters;
329
330 //! Test fixture
331 class PmeGatherTest : public ::testing::TestWithParam<GatherInputParameters>
332 {
333     private:
334         //! Storage of all the input atom datasets
335         static InputDataByAtomCount s_inputAtomDataSets_;
336
337     public:
338         //! Default constructor
339         PmeGatherTest()  = default;
340         //! Sets the input atom data references once
341         static void SetUpTestCase()
342         {
343             size_t start = 0;
344             for (auto atomCount : atomCounts)
345             {
346                 AtomSizedData atomData;
347                 atomData.gridLineIndices = GridLineIndicesVector(c_sampleGridLineIndicesFull).subArray(start, atomCount);
348                 atomData.charges         = ChargesVector(c_sampleChargesFull).subArray(start, atomCount);
349                 start                   += atomCount;
350                 atomData.coordinates.resize(atomCount, RVec {1e6, 1e7, -1e8});
351                 /* The coordinates are intentionally bogus in this test - only the size matters; the gridline indices are fed directly as inputs */
352                 for (auto pmeOrder : pmeOrders)
353                 {
354                     AtomAndPmeOrderSizedData splineData;
355                     const size_t             dimSize = atomCount * pmeOrder;
356                     for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
357                     {
358                         splineData.splineValues[dimIndex]      = SplineParamsDimVector(c_sampleSplineValuesFull).subArray(dimIndex * dimSize, dimSize);
359                         splineData.splineDerivatives[dimIndex] = SplineParamsDimVector(c_sampleSplineDerivativesFull).subArray(dimIndex * dimSize, dimSize);
360                     }
361                     atomData.splineDataByPmeOrder[pmeOrder] = splineData;
362                 }
363                 s_inputAtomDataSets_[atomCount] = atomData;
364             }
365         }
366         //! The test
367         void runTest()
368         {
369             /* Getting the input */
370             Matrix3x3                 box;
371             int                       pmeOrder;
372             IVec                      gridSize;
373             size_t                    atomCount;
374             SparseRealGridValuesInput nonZeroGridValues;
375             PmeForceOutputHandling    inputForceTreatment;
376             std::tie(box, pmeOrder, gridSize, nonZeroGridValues, inputForceTreatment, atomCount) = GetParam();
377             auto inputAtomData       = s_inputAtomDataSets_[atomCount];
378             auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder];
379
380             /* Storing the input where it's needed, running the test */
381             t_inputrec inputRec;
382             inputRec.nkx         = gridSize[XX];
383             inputRec.nky         = gridSize[YY];
384             inputRec.nkz         = gridSize[ZZ];
385             inputRec.pme_order   = pmeOrder;
386             inputRec.coulombtype = eelPME;
387             inputRec.epsilon_r   = 1.0;
388
389             TestReferenceData                     refData;
390             const std::map<CodePath, std::string> modesToTest = {{CodePath::CPU, "CPU"},
391                                                                  {CodePath::CUDA, "CUDA"}};
392             for (const auto &mode : modesToTest)
393             {
394                 const bool supportedInput = pmeSupportsInputForMode(&inputRec, mode.first);
395                 if (!supportedInput)
396                 {
397                     /* Testing the failure for the unsupported input */
398                     EXPECT_THROW(pmeInitAtoms(&inputRec, mode.first, nullptr, inputAtomData.coordinates, inputAtomData.charges, box), NotImplementedError);
399                     continue;
400                 }
401
402                 const auto contextsToTest = getPmeTestEnv()->getHardwareContexts(mode.first);
403                 for (const auto &context : contextsToTest)
404                 {
405                     /* Describing the test uniquely */
406                     SCOPED_TRACE(formatString("Testing force gathering with %s %sfor PME grid size %d %d %d"
407                                               ", order %d, %zu atoms, %s",
408                                               mode.second.c_str(), context.getDescription().c_str(),
409                                               gridSize[XX], gridSize[YY], gridSize[ZZ],
410                                               pmeOrder,
411                                               atomCount,
412                                               (inputForceTreatment == PmeForceOutputHandling::ReduceWithInput) ? "with reduction" : "without reduction"
413                                               ));
414
415                     PmeSafePointer pmeSafe = pmeInitAtoms(&inputRec, mode.first, context.getDeviceInfo(), inputAtomData.coordinates, inputAtomData.charges, box);
416
417                     /* Setting some more inputs */
418                     pmeSetRealGrid(pmeSafe.get(), mode.first, nonZeroGridValues);
419                     pmeSetGridLineIndices(pmeSafe.get(), mode.first, inputAtomData.gridLineIndices);
420                     for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
421                     {
422                         pmeSetSplineData(pmeSafe.get(), mode.first, inputAtomSplineData.splineValues[dimIndex], PmeSplineDataType::Values, dimIndex);
423                         pmeSetSplineData(pmeSafe.get(), mode.first, inputAtomSplineData.splineDerivatives[dimIndex], PmeSplineDataType::Derivatives, dimIndex);
424                     }
425
426                     /* Explicitly copying the sample forces to be able to modify them */
427                     auto inputForcesFull(c_sampleForcesFull);
428                     GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
429                     auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
430
431                     /* Running the force gathering itself */
432                     pmePerformGather(pmeSafe.get(), mode.first, inputForceTreatment, forces);
433                     pmeFinalizeTest(pmeSafe.get(), mode.first);
434
435                     /* Check the output forces correctness */
436                     TestReferenceChecker forceChecker(refData.rootChecker());
437                     const auto           ulpTolerance = 3 * pmeOrder;
438                     forceChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpTolerance));
439                     forceChecker.checkSequence(forces.begin(), forces.end(), "Forces");
440                 }
441             }
442         }
443 };
444
445 // An instance of static atom data
446 InputDataByAtomCount PmeGatherTest::s_inputAtomDataSets_;
447
448 //! Test for PME force gathering
449 TEST_P(PmeGatherTest, ReproducesOutputs)
450 {
451     EXPECT_NO_THROW(runTest());
452 }
453
454 //! Instantiation of the PME gathering test
455 INSTANTIATE_TEST_CASE_P(SaneInput, PmeGatherTest, ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
456                                                                          ::testing::ValuesIn(pmeOrders),
457                                                                          ::testing::ValuesIn(c_sampleGridSizes),
458                                                                          ::testing::ValuesIn(c_sampleGrids),
459                                                                          ::testing::Values(PmeForceOutputHandling::Set, PmeForceOutputHandling::ReduceWithInput),
460                                                                          ::testing::ValuesIn(atomCounts)));
461
462 }
463 }
464 }