src/gromacs/ewald/tests/pmesplinespreadtest.cpp

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   4  * Copyright (c) 2016,2017,2018, by the GROMACS development team, led by
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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         //! Default constructor
  85         PmeSplineAndSpreadTest() = default;
  86         //! The test
  87         void runTest()
  88         {
  89             /* Getting the input */
  90             Matrix3x3               box;
  91             int                     pmeOrder;
  92             IVec                    gridSize;
  93             CoordinatesVector       coordinates;
  94             ChargesVector           charges;
  95
  96             std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
  97             const size_t atomCount = coordinates.size();
  98
  99             /* Storing the input where it's needed */
 100             t_inputrec inputRec;
 101             inputRec.nkx         = gridSize[XX];
 102             inputRec.nky         = gridSize[YY];
 103             inputRec.nkz         = gridSize[ZZ];
 104             inputRec.pme_order   = pmeOrder;
 105             inputRec.coulombtype = eelPME;
 106             inputRec.epsilon_r   = 1.0;
 107
 108             TestReferenceData                                      refData;
 109
 110             const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {{PmeSplineAndSpreadOptions::SplineAndSpreadUnified, "spline computation and charge spreading (fused)"},
 111                                                                                     {PmeSplineAndSpreadOptions::SplineOnly, "spline computation"},
 112                                                                                     {PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading"}};
 113
 114             // There is a subtle problem with multiple comparisons against same reference data:
 115             // The subsequent (GPU) spreading runs at one point didn't actually copy the output grid into the proper buffer,
 116             // but the reference data was already marked as checked (hasBeenChecked_) by the CPU run, so nothing failed.
 117             // For now we will manually track that the count of the grid entries is the same on each run.
 118             // This is just a hack for a single specific output though.
 119             // What would be much better TODO is to split different codepaths into separate tests,
 120             // while making them use the same reference files.
 121             bool       gridValuesSizeAssigned = false;
 122             size_t     previousGridValuesSize;
 123
 124             for (const auto &context : getPmeTestEnv()->getHardwareContexts())
 125             {
 126                 CodePath   codePath       = context->getCodePath();
 127                 const bool supportedInput = pmeSupportsInputForMode(&inputRec, codePath);
 128                 if (!supportedInput)
 129                 {
 130                     /* Testing the failure for the unsupported input */
 131                     EXPECT_THROW(pmeInitAtoms(&inputRec, codePath, nullptr, nullptr, coordinates, charges, box), NotImplementedError);
 132                     continue;
 133                 }
 134
 135                 for (const auto &option : optionsToTest)
 136                 {
 137                     /* Describing the test uniquely in case it fails */
 138
 139                     SCOPED_TRACE(formatString("Testing %s with %s %sfor PME grid size %d %d %d"
 140                                               ", order %d, %zu atoms",
 141                                               option.second.c_str(), codePathToString(codePath),
 142                                               context->getDescription().c_str(),
 143                                               gridSize[XX], gridSize[YY], gridSize[ZZ],
 144                                               pmeOrder,
 145                                               atomCount));
 146
 147                     /* Running the test */
 148
 149                     PmeSafePointer pmeSafe = pmeInitAtoms(&inputRec, codePath, context->getDeviceInfo(),
 150                                                           context->getPmeGpuProgram(), coordinates, charges, box);
 151
 152                     const bool     computeSplines = (option.first == PmeSplineAndSpreadOptions::SplineOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 153                     const bool     spreadCharges  = (option.first == PmeSplineAndSpreadOptions::SpreadOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 154
 155                     if (!computeSplines)
 156                     {
 157                         // Here we should set up the results of the spline computation so that the spread can run.
 158                         // What is lazy and works is running the separate spline so that it will set it up for us:
 159                         pmePerformSplineAndSpread(pmeSafe.get(), codePath, true, false);
 160                         // We know that it is tested in another iteration.
 161                         // TODO: Clean alternative: read and set the reference gridline indices, spline params
 162                     }
 163
 164                     pmePerformSplineAndSpread(pmeSafe.get(), codePath, computeSplines, spreadCharges);
 165                     pmeFinalizeTest(pmeSafe.get(), codePath);
 166
 167                     /* Outputs correctness check */
 168                     /* All tolerances were picked empirically for single precision on CPU */
 169
 170                     TestReferenceChecker rootChecker(refData.rootChecker());
 171
 172                     const auto           maxGridSize              = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
 173                     const auto           ulpToleranceSplineValues = 4 * (pmeOrder - 2) * maxGridSize;
 174                     /* 4 is a modest estimate for amount of operations; (pmeOrder - 2) is a number of iterations;
 175                      * maxGridSize is inverse of the smallest positive fractional coordinate (which are interpolated by the splines).
 176                      */
 177
 178                     if (computeSplines)
 179                     {
 180                         const char *dimString[] = { "X", "Y", "Z" };
 181
 182                         /* Spline values */
 183                         SCOPED_TRACE(formatString("Testing spline values with tolerance of %ld", ulpToleranceSplineValues));
 184                         TestReferenceChecker splineValuesChecker(rootChecker.checkCompound("Splines", "Values"));
 185                         splineValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
 186                         for (int i = 0; i < DIM; i++)
 187                         {
 188                             auto splineValuesDim = pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Values, i);
 189                             splineValuesChecker.checkSequence(splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
 190                         }
 191
 192                         /* Spline derivatives */
 193                         const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
 194                         /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
 195                         SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %ld", ulpToleranceSplineDerivatives));
 196                         TestReferenceChecker splineDerivativesChecker(rootChecker.checkCompound("Splines", "Derivatives"));
 197                         splineDerivativesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
 198                         for (int i = 0; i < DIM; i++)
 199                         {
 200                             auto splineDerivativesDim = pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Derivatives, i);
 201                             splineDerivativesChecker.checkSequence(splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
 202                         }
 203
 204                         /* Particle gridline indices */
 205                         auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), codePath);
 206                         rootChecker.checkSequence(gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
 207                     }
 208
 209                     if (spreadCharges)
 210                     {
 211                         /* The wrapped grid */
 212                         SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), codePath);
 213                         TestReferenceChecker       gridValuesChecker(rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
 214                         const auto                 ulpToleranceGrid = 2 * ulpToleranceSplineValues * static_cast<int>(ceil(sqrt(atomCount)));
 215                         /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
 216                         SCOPED_TRACE(formatString("Testing grid values with tolerance of %ld", ulpToleranceGrid));
 217                         if (!gridValuesSizeAssigned)
 218                         {
 219                             previousGridValuesSize = nonZeroGridValues.size();
 220                             gridValuesSizeAssigned = true;
 221                         }
 222                         else
 223                         {
 224                             EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
 225                         }
 226
 227                         gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 228                         for (const auto &point : nonZeroGridValues)
 229                         {
 230                             gridValuesChecker.checkReal(point.second, point.first.c_str());
 231                         }
 232                     }
 233                 }
 234             }
 235         }
 236 };
 237
 238
 239 /*! \brief Test for spline parameter computation and charge spreading. */
 240 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
 241 {
 242     EXPECT_NO_THROW(runTest());
 243 }
 244
 245 /* Valid input instances */
 246
 247 //! A couple of valid inputs for boxes.
 248 std::vector<Matrix3x3> const c_sampleBoxes
 249 {
 250     // normal box
 251     Matrix3x3 {{
 252                    8.0f, 0.0f, 0.0f,
 253                    0.0f, 3.4f, 0.0f,
 254                    0.0f, 0.0f, 2.0f
 255                }},
 256     // triclinic box
 257     Matrix3x3 {{
 258                    7.0f, 0.0f, 0.0f,
 259                    0.0f, 4.1f, 0.0f,
 260                    3.5f, 2.0f, 12.2f
 261                }},
 262 };
 263
 264 //! A couple of valid inputs for grid sizes.
 265 std::vector<IVec> const c_sampleGridSizes
 266 {
 267     IVec {
 268         16, 12, 14
 269     },
 270     IVec {
 271         19, 17, 11
 272     }
 273 };
 274
 275 //! Random charges
 276 std::vector<real> const c_sampleChargesFull
 277 {
 278     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
 279 };
 280 //! 1 charge
 281 auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
 282 //! 2 charges
 283 auto const c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2);
 284 //! 13 charges
 285 auto const c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13);
 286
 287 //! Random coordinate vectors
 288 CoordinatesVector const c_sampleCoordinatesFull
 289 {
 290     {
 291         5.59f, 1.37f, 0.95f
 292     }, {
 293         16.0f, 1.02f, 0.22f      // 2 box lengths in x
 294     }, {
 295         0.034f, 1.65f, 0.22f
 296     }, {
 297         0.33f, 0.92f, 1.56f
 298     }, {
 299         1.16f, 0.75f, 0.39f
 300     }, {
 301         0.5f, 1.63f, 1.14f
 302     }, {
 303         16.0001f, 1.52f, 1.19f  // > 2 box lengths in x
 304     }, {
 305         1.43f, 1.1f, 4.1f       // > 2 box lengths in z
 306     }, {
 307         -1.08f, 1.19f, 0.08f    // negative x
 308     }, {
 309         1.6f, 0.93f, 0.53f
 310     }, {
 311         1.32f, -1.48f, 0.16f    // negative y
 312     }, {
 313         0.87f, 0.0f, 0.33f
 314     }, {
 315         0.95f, 7.7f, -0.48f     // > 2 box lengths in y, negative z
 316     }, {
 317         1.23f, 0.91f, 0.68f
 318     }, {
 319         0.19f, 1.45f, 0.94f
 320     }, {
 321         1.28f, 0.46f, 0.38f
 322     }, {
 323         1.21f, 0.23f, 1.0f
 324     }
 325 };
 326 //! 1 coordinate vector
 327 CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(), c_sampleCoordinatesFull.begin() + 1);
 328 //! 2 coordinate vectors
 329 CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1, c_sampleCoordinatesFull.begin() + 3);
 330 //! 13 coordinate vectors
 331 CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3, c_sampleCoordinatesFull.begin() + 16);
 332
 333 //! moved out from instantiantions for readability
 334 auto c_inputBoxes     = ::testing::ValuesIn(c_sampleBoxes);
 335 //! moved out from instantiantions for readability
 336 auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
 337 //! moved out from instantiantions for readability
 338 auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 339
 340 /*! \brief Instantiation of the test with valid input and 1 atom */
 341 INSTANTIATE_TEST_CASE_P(SaneInput1, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
 342                                                                                    ::testing::Values(c_sampleCoordinates1),
 343                                                                                    ::testing::Values(c_sampleCharges1)
 344                                                                                ));
 345
 346 /*! \brief Instantiation of the test with valid input and 2 atoms */
 347 INSTANTIATE_TEST_CASE_P(SaneInput2, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
 348                                                                                    ::testing::Values(c_sampleCoordinates2),
 349                                                                                    ::testing::Values(c_sampleCharges2)
 350                                                                                ));
 351 /*! \brief Instantiation of the test with valid input and 13 atoms */
 352 INSTANTIATE_TEST_CASE_P(SaneInput13, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
 353                                                                                     ::testing::Values(c_sampleCoordinates13),
 354                                                                                     ::testing::Values(c_sampleCharges13)
 355                                                                                 ));
 356 }  // namespace
 357 }  // namespace test
 358 }  // namespace gmx