src/gromacs/ewald/tests/pmesplinespreadtest.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements PME spline computation and charge spreading 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 //! PME spline and spread code path being tested
  65 enum class PmeSplineAndSpreadOptions
  66 {
  67     SplineOnly,
  68     SpreadOnly,
  69     SplineAndSpreadUnified
  70 };
  71
  72 /*! \brief Convenience typedef of input parameters - unit cell box, PME interpolation order, grid dimensions,
  73  * particle coordinates, particle charges
  74  * TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD
  75  */
  76 typedef std::tuple<Matrix3x3, int, IVec, CoordinatesVector, ChargesVector> SplineAndSpreadInputParameters;
  77
  78 /*! \brief Test fixture for testing both atom spline parameter computation and charge spreading.
  79  * These 2 stages of PME are tightly coupled in the code.
  80  */
  81 class PmeSplineAndSpreadTest : public ::testing::TestWithParam<SplineAndSpreadInputParameters>
  82 {
  83     public:
  84         PmeSplineAndSpreadTest() = default;
  85         //! The test
  86         void runTest()
  87         {
  88             /* Getting the input */
  89             Matrix3x3               box;
  90             int                     pmeOrder;
  91             IVec                    gridSize;
  92             CoordinatesVector       coordinates;
  93             ChargesVector           charges;
  94
  95             std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
  96             const size_t atomCount = coordinates.size();
  97
  98             /* Storing the input where it's needed */
  99             t_inputrec inputRec;
 100             inputRec.nkx         = gridSize[XX];
 101             inputRec.nky         = gridSize[YY];
 102             inputRec.nkz         = gridSize[ZZ];
 103             inputRec.pme_order   = pmeOrder;
 104             inputRec.coulombtype = eelPME;
 105             inputRec.epsilon_r   = 1.0;
 106
 107             TestReferenceData                                      refData;
 108
 109             const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {{PmeSplineAndSpreadOptions::SplineAndSpreadUnified, "spline computation and charge spreading (fused)"},
 110                                                                                     {PmeSplineAndSpreadOptions::SplineOnly, "spline computation"},
 111                                                                                     {PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading"}};
 112
 113             // There is a subtle problem with multiple comparisons against same reference data:
 114             // The subsequent (GPU) spreading runs at one point didn't actually copy the output grid into the proper buffer,
 115             // but the reference data was already marked as checked (hasBeenChecked_) by the CPU run, so nothing failed.
 116             // For now we will manually track that the count of the grid entries is the same on each run.
 117             // This is just a hack for a single specific output though.
 118             // What would be much better TODO is to split different codepaths into separate tests,
 119             // while making them use the same reference files.
 120             bool       gridValuesSizeAssigned = false;
 121             size_t     previousGridValuesSize;
 122
 123             for (const auto &context : getPmeTestEnv()->getHardwareContexts())
 124             {
 125                 CodePath   codePath       = context->getCodePath();
 126                 const bool supportedInput = pmeSupportsInputForMode(&inputRec, codePath);
 127                 if (!supportedInput)
 128                 {
 129                     /* Testing the failure for the unsupported input */
 130                     EXPECT_THROW(pmeInitAtoms(&inputRec, codePath, nullptr, nullptr, coordinates, charges, box), NotImplementedError);
 131                     continue;
 132                 }
 133
 134                 for (const auto &option : optionsToTest)
 135                 {
 136                     /* Describing the test uniquely in case it fails */
 137
 138                     SCOPED_TRACE(formatString("Testing %s with %s %sfor PME grid size %d %d %d"
 139                                               ", order %d, %zu atoms",
 140                                               option.second.c_str(), codePathToString(codePath),
 141                                               context->getDescription().c_str(),
 142                                               gridSize[XX], gridSize[YY], gridSize[ZZ],
 143                                               pmeOrder,
 144                                               atomCount));
 145
 146                     /* Running the test */
 147
 148                     PmeSafePointer pmeSafe = pmeInitAtoms(&inputRec, codePath, context->getDeviceInfo(),
 149                                                           context->getPmeGpuProgram(), coordinates, charges, box);
 150
 151                     const bool     computeSplines = (option.first == PmeSplineAndSpreadOptions::SplineOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 152                     const bool     spreadCharges  = (option.first == PmeSplineAndSpreadOptions::SpreadOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 153
 154                     if (!computeSplines)
 155                     {
 156                         // Here we should set up the results of the spline computation so that the spread can run.
 157                         // What is lazy and works is running the separate spline so that it will set it up for us:
 158                         pmePerformSplineAndSpread(pmeSafe.get(), codePath, true, false);
 159                         // We know that it is tested in another iteration.
 160                         // TODO: Clean alternative: read and set the reference gridline indices, spline params
 161                     }
 162
 163                     pmePerformSplineAndSpread(pmeSafe.get(), codePath, computeSplines, spreadCharges);
 164                     pmeFinalizeTest(pmeSafe.get(), codePath);
 165
 166                     /* Outputs correctness check */
 167                     /* All tolerances were picked empirically for single precision on CPU */
 168
 169                     TestReferenceChecker rootChecker(refData.rootChecker());
 170
 171                     const auto           maxGridSize              = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
 172                     const auto           ulpToleranceSplineValues = 4 * (pmeOrder - 2) * maxGridSize;
 173                     /* 4 is a modest estimate for amount of operations; (pmeOrder - 2) is a number of iterations;
 174                      * maxGridSize is inverse of the smallest positive fractional coordinate (which are interpolated by the splines).
 175                      */
 176
 177                     if (computeSplines)
 178                     {
 179                         const char *dimString[] = { "X", "Y", "Z" };
 180
 181                         /* Spline values */
 182                         SCOPED_TRACE(formatString("Testing spline values with tolerance of %d", ulpToleranceSplineValues));
 183                         TestReferenceChecker splineValuesChecker(rootChecker.checkCompound("Splines", "Values"));
 184                         splineValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
 185                         for (int i = 0; i < DIM; i++)
 186                         {
 187                             auto splineValuesDim = pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Values, i);
 188                             splineValuesChecker.checkSequence(splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
 189                         }
 190
 191                         /* Spline derivatives */
 192                         const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
 193                         /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
 194                         SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %d", ulpToleranceSplineDerivatives));
 195                         TestReferenceChecker splineDerivativesChecker(rootChecker.checkCompound("Splines", "Derivatives"));
 196                         splineDerivativesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
 197                         for (int i = 0; i < DIM; i++)
 198                         {
 199                             auto splineDerivativesDim = pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Derivatives, i);
 200                             splineDerivativesChecker.checkSequence(splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
 201                         }
 202
 203                         /* Particle gridline indices */
 204                         auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), codePath);
 205                         rootChecker.checkSequence(gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
 206                     }
 207
 208                     if (spreadCharges)
 209                     {
 210                         /* The wrapped grid */
 211                         SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), codePath);
 212                         TestReferenceChecker       gridValuesChecker(rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
 213                         const auto                 ulpToleranceGrid = 2 * ulpToleranceSplineValues * static_cast<int>(ceil(sqrt(atomCount)));
 214                         /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
 215                         SCOPED_TRACE(formatString("Testing grid values with tolerance of %d", ulpToleranceGrid));
 216                         if (!gridValuesSizeAssigned)
 217                         {
 218                             previousGridValuesSize = nonZeroGridValues.size();
 219                             gridValuesSizeAssigned = true;
 220                         }
 221                         else
 222                         {
 223                             EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
 224                         }
 225
 226                         gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 227                         for (const auto &point : nonZeroGridValues)
 228                         {
 229                             gridValuesChecker.checkReal(point.second, point.first.c_str());
 230                         }
 231                     }
 232                 }
 233             }
 234         }
 235 };
 236
 237
 238 /*! \brief Test for spline parameter computation and charge spreading. */
 239 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
 240 {
 241     EXPECT_NO_THROW(runTest());
 242 }
 243
 244 /* Valid input instances */
 245
 246 //! A couple of valid inputs for boxes.
 247 std::vector<Matrix3x3> const c_sampleBoxes
 248 {
 249     // normal box
 250     Matrix3x3 {{
 251                    8.0f, 0.0f, 0.0f,
 252                    0.0f, 3.4f, 0.0f,
 253                    0.0f, 0.0f, 2.0f
 254                }},
 255     // triclinic box
 256     Matrix3x3 {{
 257                    7.0f, 0.0f, 0.0f,
 258                    0.0f, 4.1f, 0.0f,
 259                    3.5f, 2.0f, 12.2f
 260                }},
 261 };
 262
 263 //! A couple of valid inputs for grid sizes.
 264 std::vector<IVec> const c_sampleGridSizes
 265 {
 266     IVec {
 267         16, 12, 14
 268     },
 269     IVec {
 270         19, 17, 11
 271     }
 272 };
 273
 274 //! Random charges
 275 std::vector<real> const c_sampleChargesFull
 276 {
 277     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
 278 };
 279 //! 1 charge
 280 auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
 281 //! 2 charges
 282 auto const c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2);
 283 //! 13 charges
 284 auto const c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13);
 285
 286 //! Random coordinate vectors
 287 CoordinatesVector const c_sampleCoordinatesFull
 288 {
 289     {
 290         5.59f, 1.37f, 0.95f
 291     }, {
 292         16.0f, 1.02f, 0.22f      // 2 box lengths in x
 293     }, {
 294         0.034f, 1.65f, 0.22f
 295     }, {
 296         0.33f, 0.92f, 1.56f
 297     }, {
 298         1.16f, 0.75f, 0.39f
 299     }, {
 300         0.5f, 1.63f, 1.14f
 301     }, {
 302         16.0001f, 1.52f, 1.19f  // > 2 box lengths in x
 303     }, {
 304         1.43f, 1.1f, 4.1f       // > 2 box lengths in z
 305     }, {
 306         -1.08f, 1.19f, 0.08f    // negative x
 307     }, {
 308         1.6f, 0.93f, 0.53f
 309     }, {
 310         1.32f, -1.48f, 0.16f    // negative y
 311     }, {
 312         0.87f, 0.0f, 0.33f
 313     }, {
 314         0.95f, 7.7f, -0.48f     // > 2 box lengths in y, negative z
 315     }, {
 316         1.23f, 0.91f, 0.68f
 317     }, {
 318         0.19f, 1.45f, 0.94f
 319     }, {
 320         1.28f, 0.46f, 0.38f
 321     }, {
 322         1.21f, 0.23f, 1.0f
 323     }
 324 };
 325 //! 1 coordinate vector
 326 CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(), c_sampleCoordinatesFull.begin() + 1);
 327 //! 2 coordinate vectors
 328 CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1, c_sampleCoordinatesFull.begin() + 3);
 329 //! 13 coordinate vectors
 330 CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3, c_sampleCoordinatesFull.begin() + 16);
 331
 332 //! moved out from instantiantions for readability
 333 auto c_inputBoxes     = ::testing::ValuesIn(c_sampleBoxes);
 334 //! moved out from instantiantions for readability
 335 auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
 336 //! moved out from instantiantions for readability
 337 auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 338
 339 /*! \brief Instantiation of the test with valid input and 1 atom */
 340 INSTANTIATE_TEST_CASE_P(SaneInput1, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
 341                                                                                    ::testing::Values(c_sampleCoordinates1),
 342                                                                                    ::testing::Values(c_sampleCharges1)
 343                                                                                ));
 344
 345 /*! \brief Instantiation of the test with valid input and 2 atoms */
 346 INSTANTIATE_TEST_CASE_P(SaneInput2, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
 347                                                                                    ::testing::Values(c_sampleCoordinates2),
 348                                                                                    ::testing::Values(c_sampleCharges2)
 349                                                                                ));
 350 /*! \brief Instantiation of the test with valid input and 13 atoms */
 351 INSTANTIATE_TEST_CASE_P(SaneInput13, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
 352                                                                                     ::testing::Values(c_sampleCoordinates13),
 353                                                                                     ::testing::Values(c_sampleCharges13)
 354                                                                                 ));
 355 }  // namespace
 356 }  // namespace test
 357 }  // namespace gmx