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         //! 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<CodePath, std::string>                  modesToTest   = {{CodePath::CPU, "CPU"},
 111                                                                                     {CodePath::CUDA, "CUDA"}};
 112
 113             const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {{PmeSplineAndSpreadOptions::SplineAndSpreadUnified, "spline computation and charge spreading (fused)"},
 114                                                                                     {PmeSplineAndSpreadOptions::SplineOnly, "spline computation"},
 115                                                                                     {PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading"}};
 116
 117             // There is a subtle problem with multiple comparisons against same reference data:
 118             // The subsequent (GPU) spreading runs at one point didn't actually copy the output grid into the proper buffer,
 119             // but the reference data was already marked as checked (hasBeenChecked_) by the CPU run, so nothing failed.
 120             // For now we will manually track that the count of the grid entries is the same on each run.
 121             // This is just a hack for a single specific output though.
 122             // What would be much better TODO is to split different codepaths into separate tests,
 123             // while making them use the same reference files.
 124             bool   gridValuesSizeAssigned = false;
 125             size_t previousGridValuesSize;
 126
 127             for (const auto &mode : modesToTest)
 128             {
 129                 const bool supportedInput = pmeSupportsInputForMode(&inputRec, mode.first);
 130                 if (!supportedInput)
 131                 {
 132                     /* Testing the failure for the unsupported input */
 133                     EXPECT_THROW(pmeInitAtoms(&inputRec, mode.first, nullptr, coordinates, charges, box), NotImplementedError);
 134                     continue;
 135                 }
 136
 137                 const auto contextsToTest = pmeEnv->getHardwareContexts(mode.first);
 138                 for (const auto &context : contextsToTest)
 139                 {
 140                     for (const auto &option : optionsToTest)
 141                     {
 142                         /* Describing the test uniquely in case it fails */
 143
 144                         SCOPED_TRACE(formatString("Testing %s with %s %sfor PME grid size %d %d %d"
 145                                                   ", order %d, %zu atoms",
 146                                                   option.second.c_str(), mode.second.c_str(),
 147                                                   context.getDescription().c_str(),
 148                                                   gridSize[XX], gridSize[YY], gridSize[ZZ],
 149                                                   pmeOrder,
 150                                                   atomCount));
 151
 152                         /* Running the test */
 153
 154                         PmeSafePointer pmeSafe = pmeInitAtoms(&inputRec, mode.first, context.getDeviceInfo(), coordinates, charges, box);
 155
 156                         const bool     computeSplines = (option.first == PmeSplineAndSpreadOptions::SplineOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 157                         const bool     spreadCharges  = (option.first == PmeSplineAndSpreadOptions::SpreadOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 158
 159                         if (!computeSplines)
 160                         {
 161                             // Here we should set up the results of the spline computation so that the spread can run.
 162                             // What is lazy and works is running the separate spline so that it will set it up for us:
 163                             pmePerformSplineAndSpread(pmeSafe.get(), mode.first, true, false);
 164                             // We know that it is tested in another iteration.
 165                             // TODO: Clean alternative: read and set the reference gridline indices, spline params
 166                         }
 167
 168                         pmePerformSplineAndSpread(pmeSafe.get(), mode.first, computeSplines, spreadCharges);
 169                         pmeFinalizeTest(pmeSafe.get(), mode.first);
 170
 171                         /* Outputs correctness check */
 172                         /* All tolerances were picked empirically for single precision on CPU */
 173
 174                         TestReferenceChecker rootChecker(refData.rootChecker());
 175
 176                         const auto           maxGridSize              = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
 177                         const auto           ulpToleranceSplineValues = 2 * (pmeOrder - 2) * maxGridSize;
 178                         /* 2 is empiric, the rest follows from the amount of operations */
 179
 180                         if (computeSplines)
 181                         {
 182                             const char *dimString[] = { "X", "Y", "Z" };
 183
 184                             /* Spline values */
 185                             SCOPED_TRACE(formatString("Testing spline values with tolerance of %ld", ulpToleranceSplineValues));
 186                             TestReferenceChecker splineValuesChecker(rootChecker.checkCompound("Splines", "Values"));
 187                             splineValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
 188                             for (int i = 0; i < DIM; i++)
 189                             {
 190                                 auto splineValuesDim = pmeGetSplineData(pmeSafe.get(), mode.first, PmeSplineDataType::Values, i);
 191                                 splineValuesChecker.checkSequence(splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
 192                             }
 193
 194                             /* Spline derivatives */
 195                             const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
 196                             /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
 197                             SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %ld", ulpToleranceSplineDerivatives));
 198                             TestReferenceChecker splineDerivativesChecker(rootChecker.checkCompound("Splines", "Derivatives"));
 199                             splineDerivativesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
 200                             for (int i = 0; i < DIM; i++)
 201                             {
 202                                 auto splineDerivativesDim = pmeGetSplineData(pmeSafe.get(), mode.first, PmeSplineDataType::Derivatives, i);
 203                                 splineDerivativesChecker.checkSequence(splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
 204                             }
 205
 206                             /* Particle gridline indices */
 207                             auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), mode.first);
 208                             rootChecker.checkSequence(gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
 209                         }
 210
 211                         if (spreadCharges)
 212                         {
 213                             /* The wrapped grid */
 214                             SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), mode.first);
 215                             TestReferenceChecker       gridValuesChecker(rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
 216                             const auto                 ulpToleranceGrid = 2 * ulpToleranceSplineValues * (int)(ceil(sqrt(atomCount)));
 217                             /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
 218                             SCOPED_TRACE(formatString("Testing grid values with tolerance of %ld", ulpToleranceGrid));
 219                             if (!gridValuesSizeAssigned)
 220                             {
 221                                 previousGridValuesSize = nonZeroGridValues.size();
 222                                 gridValuesSizeAssigned = true;
 223                             }
 224                             else
 225                             {
 226                                 EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
 227                             }
 228
 229                             gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 230                             for (const auto &point : nonZeroGridValues)
 231                             {
 232                                 gridValuesChecker.checkReal(point.second, point.first.c_str());
 233                             }
 234                         }
 235                     }
 236                 }
 237             }
 238         }
 239 };
 240
 241
 242 /*! \brief Test for spline parameter computation and charge spreading. */
 243 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
 244 {
 245     EXPECT_NO_THROW(runTest());
 246 }
 247
 248 /* Valid input instances */
 249
 250 //! A couple of valid inputs for boxes.
 251 static std::vector<Matrix3x3> const c_sampleBoxes
 252 {
 253     // normal box
 254     Matrix3x3 {{
 255                    8.0f, 0.0f, 0.0f,
 256                    0.0f, 3.4f, 0.0f,
 257                    0.0f, 0.0f, 2.0f
 258                }},
 259     // triclinic box
 260     Matrix3x3 {{
 261                    7.0f, 0.0f, 0.0f,
 262                    0.0f, 4.1f, 0.0f,
 263                    3.5f, 2.0f, 12.2f
 264                }},
 265 };
 266
 267 //! A couple of valid inputs for grid sizes.
 268 static std::vector<IVec> const c_sampleGridSizes
 269 {
 270     IVec {
 271         16, 12, 14
 272     },
 273     IVec {
 274         19, 17, 11
 275     }
 276 };
 277
 278 //! Random charges
 279 static std::vector<real> const c_sampleChargesFull
 280 {
 281     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
 282 };
 283 //! 1 charge
 284 static auto const c_sampleCharges1 = ChargesVector::fromVector(c_sampleChargesFull.begin(), c_sampleChargesFull.begin() + 1);
 285 //! 2 charges
 286 static auto const c_sampleCharges2 = ChargesVector::fromVector(c_sampleChargesFull.begin() + 1, c_sampleChargesFull.begin() + 3);
 287 //! 13 charges
 288 static auto const c_sampleCharges13 = ChargesVector::fromVector(c_sampleChargesFull.begin() + 3, c_sampleChargesFull.begin() + 16);
 289
 290 //! Random coordinate vectors
 291 static CoordinatesVector const c_sampleCoordinatesFull
 292 {
 293     {
 294         5.59f, 1.37f, 0.95f
 295     }, {
 296         16.0f, 1.02f, 0.22f      // 2 box lengths in x
 297     }, {
 298         0.034f, 1.65f, 0.22f
 299     }, {
 300         0.33f, 0.92f, 1.56f
 301     }, {
 302         1.16f, 0.75f, 0.39f
 303     }, {
 304         0.5f, 1.63f, 1.14f
 305     }, {
 306         16.0001f, 1.52f, 1.19f  // > 2 box lengths in x
 307     }, {
 308         1.43f, 1.1f, 4.1f       // > 2 box lengths in z
 309     }, {
 310         -1.08f, 1.19f, 0.08f    // negative x
 311     }, {
 312         1.6f, 0.93f, 0.53f
 313     }, {
 314         1.32f, -1.48f, 0.16f    // negative y
 315     }, {
 316         0.87f, 0.0f, 0.33f
 317     }, {
 318         0.95f, 7.7f, -0.48f     // > 2 box lengths in y, negative z
 319     }, {
 320         1.23f, 0.91f, 0.68f
 321     }, {
 322         0.19f, 1.45f, 0.94f
 323     }, {
 324         1.28f, 0.46f, 0.38f
 325     }, {
 326         1.21f, 0.23f, 1.0f
 327     }
 328 };
 329 //! 1 coordinate vector
 330 static CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(), c_sampleCoordinatesFull.begin() + 1);
 331 //! 2 coordinate vectors
 332 static CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1, c_sampleCoordinatesFull.begin() + 3);
 333 //! 13 coordinate vectors
 334 static CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3, c_sampleCoordinatesFull.begin() + 16);
 335
 336 //! moved out from instantiantions for readability
 337 auto c_inputBoxes     = ::testing::ValuesIn(c_sampleBoxes);
 338 //! moved out from instantiantions for readability
 339 auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
 340 //! moved out from instantiantions for readability
 341 auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 342
 343 /*! \brief Instantiation of the test with valid input and 1 atom */
 344 INSTANTIATE_TEST_CASE_P(SaneInput1, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
 345                                                                                    ::testing::Values(c_sampleCoordinates1),
 346                                                                                    ::testing::Values(c_sampleCharges1)
 347                                                                                ));
 348
 349 /*! \brief Instantiation of the test with valid input and 2 atoms */
 350 INSTANTIATE_TEST_CASE_P(SaneInput2, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
 351                                                                                    ::testing::Values(c_sampleCoordinates2),
 352                                                                                    ::testing::Values(c_sampleCharges2)
 353                                                                                ));
 354 /*! \brief Instantiation of the test with valid input and 13 atoms */
 355 INSTANTIATE_TEST_CASE_P(SaneInput13, PmeSplineAndSpreadTest, ::testing::Combine(c_inputBoxes, c_inputPmeOrders, c_inputGridSizes,
 356                                                                                     ::testing::Values(c_sampleCoordinates13),
 357                                                                                     ::testing::Values(c_sampleCharges13)
 358                                                                                 ));
 359 }
 360 }
 361 }