src/gromacs/ewald/tests/pmegathertest.cpp

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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 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 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 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 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 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 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 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 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 std::vector<int> const pmeOrders {
 288     3, 4, 5
 289 };
 290 //! Atom counts to test
 291 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             for (const auto &context : getPmeTestEnv()->getHardwareContexts())
 391             {
 392                 CodePath   codePath       = context->getCodePath();
 393                 const bool supportedInput = pmeSupportsInputForMode(&inputRec, codePath);
 394                 if (!supportedInput)
 395                 {
 396                     /* Testing the failure for the unsupported input */
 397                     EXPECT_THROW(pmeInitAtoms(&inputRec, codePath, nullptr, nullptr, inputAtomData.coordinates, inputAtomData.charges, box), NotImplementedError);
 398                     continue;
 399                 }
 400
 401                 /* Describing the test uniquely */
 402                 SCOPED_TRACE(formatString("Testing force gathering with %s %sfor PME grid size %d %d %d"
 403                                           ", order %d, %zu atoms, %s",
 404                                           codePathToString(codePath), context->getDescription().c_str(),
 405                                           gridSize[XX], gridSize[YY], gridSize[ZZ],
 406                                           pmeOrder,
 407                                           atomCount,
 408                                           (inputForceTreatment == PmeForceOutputHandling::ReduceWithInput) ? "with reduction" : "without reduction"
 409                                           ));
 410
 411                 PmeSafePointer pmeSafe = pmeInitAtoms(&inputRec, codePath, context->getDeviceInfo(),
 412                                                       context->getPmeGpuProgram(), inputAtomData.coordinates, inputAtomData.charges, box);
 413
 414                 /* Setting some more inputs */
 415                 pmeSetRealGrid(pmeSafe.get(), codePath, nonZeroGridValues);
 416                 pmeSetGridLineIndices(pmeSafe.get(), codePath, inputAtomData.gridLineIndices);
 417                 for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
 418                 {
 419                     pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineValues[dimIndex], PmeSplineDataType::Values, dimIndex);
 420                     pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineDerivatives[dimIndex], PmeSplineDataType::Derivatives, dimIndex);
 421                 }
 422
 423                 /* Explicitly copying the sample forces to be able to modify them */
 424                 auto inputForcesFull(c_sampleForcesFull);
 425                 GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
 426                 auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
 427
 428                 /* Running the force gathering itself */
 429                 pmePerformGather(pmeSafe.get(), codePath, inputForceTreatment, forces);
 430                 pmeFinalizeTest(pmeSafe.get(), codePath);
 431
 432                 /* Check the output forces correctness */
 433                 TestReferenceChecker forceChecker(refData.rootChecker());
 434                 const auto           ulpTolerance = 3 * pmeOrder;
 435                 forceChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpTolerance));
 436                 forceChecker.checkSequence(forces.begin(), forces.end(), "Forces");
 437             }
 438         }
 439 };
 440
 441 // An instance of static atom data
 442 InputDataByAtomCount PmeGatherTest::s_inputAtomDataSets_;
 443
 444 //! Test for PME force gathering
 445 TEST_P(PmeGatherTest, ReproducesOutputs)
 446 {
 447     EXPECT_NO_THROW(runTest());
 448 }
 449
 450 //! Instantiation of the PME gathering test
 451 INSTANTIATE_TEST_CASE_P(SaneInput, PmeGatherTest, ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
 452                                                                          ::testing::ValuesIn(pmeOrders),
 453                                                                          ::testing::ValuesIn(c_sampleGridSizes),
 454                                                                          ::testing::ValuesIn(c_sampleGrids),
 455                                                                          ::testing::Values(PmeForceOutputHandling::Set, PmeForceOutputHandling::ReduceWithInput),
 456                                                                          ::testing::ValuesIn(atomCounts)));
 457
 458 }  // namespace
 459 }  // namespace test
 460 }  // namespace gmx