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/test_hardware_environment.h"
  54 #include "testutils/testasserts.h"
  55
  56 #include "pmetestcommon.h"
  57
  58 namespace gmx
  59 {
  60 namespace test
  61 {
  62 namespace
  63 {
  64
  65 //! PME spline and spread code path being tested
  66 enum class PmeSplineAndSpreadOptions
  67 {
  68     SplineOnly,
  69     SpreadOnly,
  70     SplineAndSpreadUnified
  71 };
  72
  73 /*! \brief Convenience typedef of input parameters - unit cell box, PME interpolation order, grid
  74  * dimensions, particle coordinates, particle charges
  75  * TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD
  76  */
  77 typedef std::tuple<Matrix3x3, int, IVec, CoordinatesVector, ChargesVector> SplineAndSpreadInputParameters;
  78
  79 /*! \brief Test fixture for testing both atom spline parameter computation and charge spreading.
  80  * These 2 stages of PME are tightly coupled in the code.
  81  */
  82 class PmeSplineAndSpreadTest : public ::testing::TestWithParam<SplineAndSpreadInputParameters>
  83 {
  84 public:
  85     PmeSplineAndSpreadTest() = default;
  86
  87     //! Sets the programs once
  88     static void SetUpTestCase() { s_pmeTestHardwareContexts = createPmeTestHardwareContextList(); }
  89
  90     //! The test
  91     void runTest()
  92     {
  93         /* Getting the input */
  94         Matrix3x3         box;
  95         int               pmeOrder;
  96         IVec              gridSize;
  97         CoordinatesVector coordinates;
  98         ChargesVector     charges;
  99
 100         std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
 101         const size_t atomCount                                  = coordinates.size();
 102
 103         /* Storing the input where it's needed */
 104         t_inputrec inputRec;
 105         inputRec.nkx         = gridSize[XX];
 106         inputRec.nky         = gridSize[YY];
 107         inputRec.nkz         = gridSize[ZZ];
 108         inputRec.pme_order   = pmeOrder;
 109         inputRec.coulombtype = eelPME;
 110         inputRec.epsilon_r   = 1.0;
 111
 112         const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {
 113             { PmeSplineAndSpreadOptions::SplineAndSpreadUnified,
 114               "spline computation and charge spreading (fused)" },
 115             { PmeSplineAndSpreadOptions::SplineOnly, "spline computation" },
 116             { PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading" }
 117         };
 118
 119         // There is a subtle problem with multiple comparisons against same reference data:
 120         // The subsequent (GPU) spreading runs at one point didn't actually copy the output grid
 121         // into the proper buffer, but the reference data was already marked as checked
 122         // (hasBeenChecked_) by the CPU run, so nothing failed. For now we will manually track that
 123         // the count of the grid entries is the same on each run. This is just a hack for a single
 124         // specific output though. What would be much better TODO is to split different codepaths
 125         // into separate tests, while making them use the same reference files.
 126         bool   gridValuesSizeAssigned = false;
 127         size_t previousGridValuesSize;
 128
 129         TestReferenceData refData;
 130         for (const auto& pmeTestHardwareContext : s_pmeTestHardwareContexts)
 131         {
 132             pmeTestHardwareContext->activate();
 133             CodePath   codePath       = pmeTestHardwareContext->codePath();
 134             const bool supportedInput = pmeSupportsInputForMode(
 135                     *getTestHardwareEnvironment()->hwinfo(), &inputRec, codePath);
 136             if (!supportedInput)
 137             {
 138                 /* Testing the failure for the unsupported input */
 139                 EXPECT_THROW_GMX(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box),
 140                                  NotImplementedError);
 141                 continue;
 142             }
 143
 144             for (const auto& option : optionsToTest)
 145             {
 146                 /* Describing the test uniquely in case it fails */
 147
 148                 SCOPED_TRACE(formatString(
 149                         "Testing %s on %s for PME grid size %d %d %d"
 150                         ", order %d, %zu atoms",
 151                         option.second.c_str(), pmeTestHardwareContext->description().c_str(),
 152                         gridSize[XX], gridSize[YY], gridSize[ZZ], pmeOrder, atomCount));
 153
 154                 /* Running the test */
 155
 156                 PmeSafePointer pmeSafe =
 157                         pmeInitWrapper(&inputRec, codePath, pmeTestHardwareContext->deviceContext(),
 158                                        pmeTestHardwareContext->deviceStream(),
 159                                        pmeTestHardwareContext->pmeGpuProgram(), box);
 160                 std::unique_ptr<StatePropagatorDataGpu> stateGpu =
 161                         (codePath == CodePath::GPU)
 162                                 ? makeStatePropagatorDataGpu(*pmeSafe.get(),
 163                                                              pmeTestHardwareContext->deviceContext(),
 164                                                              pmeTestHardwareContext->deviceStream())
 165                                 : nullptr;
 166
 167                 pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, coordinates, charges);
 168
 169                 const bool computeSplines =
 170                         (option.first == PmeSplineAndSpreadOptions::SplineOnly)
 171                         || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 172                 const bool spreadCharges =
 173                         (option.first == PmeSplineAndSpreadOptions::SpreadOnly)
 174                         || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 175
 176                 if (!computeSplines)
 177                 {
 178                     // Here we should set up the results of the spline computation so that the spread can run.
 179                     // What is lazy and works is running the separate spline so that it will set it up for us:
 180                     pmePerformSplineAndSpread(pmeSafe.get(), codePath, true, false);
 181                     // We know that it is tested in another iteration.
 182                     // TODO: Clean alternative: read and set the reference gridline indices, spline params
 183                 }
 184
 185                 pmePerformSplineAndSpread(pmeSafe.get(), codePath, computeSplines, spreadCharges);
 186                 pmeFinalizeTest(pmeSafe.get(), codePath);
 187
 188                 /* Outputs correctness check */
 189                 /* All tolerances were picked empirically for single precision on CPU */
 190
 191                 TestReferenceChecker rootChecker(refData.rootChecker());
 192
 193                 const auto maxGridSize = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
 194                 const auto ulpToleranceSplineValues = 4 * (pmeOrder - 2) * maxGridSize;
 195                 /* 4 is a modest estimate for amount of operations; (pmeOrder - 2) is a number of iterations;
 196                  * maxGridSize is inverse of the smallest positive fractional coordinate (which are interpolated by the splines).
 197                  */
 198
 199                 if (computeSplines)
 200                 {
 201                     const char* dimString[] = { "X", "Y", "Z" };
 202
 203                     /* Spline values */
 204                     SCOPED_TRACE(formatString("Testing spline values with tolerance of %d",
 205                                               ulpToleranceSplineValues));
 206                     TestReferenceChecker splineValuesChecker(
 207                             rootChecker.checkCompound("Splines", "Values"));
 208                     splineValuesChecker.setDefaultTolerance(
 209                             relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
 210                     for (int i = 0; i < DIM; i++)
 211                     {
 212                         auto splineValuesDim =
 213                                 pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Values, i);
 214                         splineValuesChecker.checkSequence(splineValuesDim.begin(),
 215                                                           splineValuesDim.end(), dimString[i]);
 216                     }
 217
 218                     /* Spline derivatives */
 219                     const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
 220                     /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
 221                     SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %d",
 222                                               ulpToleranceSplineDerivatives));
 223                     TestReferenceChecker splineDerivativesChecker(
 224                             rootChecker.checkCompound("Splines", "Derivatives"));
 225                     splineDerivativesChecker.setDefaultTolerance(
 226                             relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
 227                     for (int i = 0; i < DIM; i++)
 228                     {
 229                         auto splineDerivativesDim = pmeGetSplineData(
 230                                 pmeSafe.get(), codePath, PmeSplineDataType::Derivatives, i);
 231                         splineDerivativesChecker.checkSequence(
 232                                 splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
 233                     }
 234
 235                     /* Particle gridline indices */
 236                     auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), codePath);
 237                     rootChecker.checkSequence(gridLineIndices.begin(), gridLineIndices.end(),
 238                                               "Gridline indices");
 239                 }
 240
 241                 if (spreadCharges)
 242                 {
 243                     /* The wrapped grid */
 244                     SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), codePath);
 245                     TestReferenceChecker gridValuesChecker(
 246                             rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
 247                     const auto ulpToleranceGrid =
 248                             2 * ulpToleranceSplineValues
 249                             * static_cast<int>(ceil(sqrt(static_cast<real>(atomCount))));
 250                     /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
 251                     SCOPED_TRACE(formatString("Testing grid values with tolerance of %d", ulpToleranceGrid));
 252                     if (!gridValuesSizeAssigned)
 253                     {
 254                         previousGridValuesSize = nonZeroGridValues.size();
 255                         gridValuesSizeAssigned = true;
 256                     }
 257                     else
 258                     {
 259                         EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
 260                     }
 261
 262                     gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 263                     for (const auto& point : nonZeroGridValues)
 264                     {
 265                         gridValuesChecker.checkReal(point.second, point.first.c_str());
 266                     }
 267                 }
 268             }
 269         }
 270     }
 271
 272     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 273 };
 274
 275 std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeSplineAndSpreadTest::s_pmeTestHardwareContexts;
 276
 277
 278 /*! \brief Test for spline parameter computation and charge spreading. */
 279 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
 280 {
 281     EXPECT_NO_THROW_GMX(runTest());
 282 }
 283
 284 /* Valid input instances */
 285
 286 //! A couple of valid inputs for boxes.
 287 std::vector<Matrix3x3> const c_sampleBoxes{
 288     // normal box
 289     Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
 290     // triclinic box
 291     Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
 292 };
 293
 294 //! A couple of valid inputs for grid sizes.
 295 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } };
 296
 297 //! Random charges
 298 std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
 299                                              4.13F, 3.31F, 2.8F,  5.83F, 5.09F, 6.1F,
 300                                              2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
 301 //! 1 charge
 302 auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
 303 //! 2 charges
 304 auto const c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2);
 305 //! 13 charges
 306 auto const c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13);
 307
 308 //! Random coordinate vectors
 309 CoordinatesVector const c_sampleCoordinatesFull{ { 5.59F, 1.37F, 0.95F },
 310                                                  {
 311                                                          16.0F, 1.02F, 0.22F // 2 box lengths in x
 312                                                  },
 313                                                  { 0.034F, 1.65F, 0.22F },
 314                                                  { 0.33F, 0.92F, 1.56F },
 315                                                  { 1.16F, 0.75F, 0.39F },
 316                                                  { 0.5F, 1.63F, 1.14F },
 317                                                  {
 318                                                          16.0001F, 1.52F, 1.19F // > 2 box lengths in x
 319                                                  },
 320                                                  {
 321                                                          1.43F, 1.1F, 4.1F // > 2 box lengths in z
 322                                                  },
 323                                                  {
 324                                                          -1.08F, 1.19F, 0.08F // negative x
 325                                                  },
 326                                                  { 1.6F, 0.93F, 0.53F },
 327                                                  {
 328                                                          1.32F, -1.48F, 0.16F // negative y
 329                                                  },
 330                                                  { 0.87F, 0.0F, 0.33F },
 331                                                  {
 332                                                          0.95F, 7.7F, -0.48F // > 2 box lengths in y, negative z
 333                                                  },
 334                                                  { 1.23F, 0.91F, 0.68F },
 335                                                  { 0.19F, 1.45F, 0.94F },
 336                                                  { 1.28F, 0.46F, 0.38F },
 337                                                  { 1.21F, 0.23F, 1.0F } };
 338 //! 1 coordinate vector
 339 CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(),
 340                                              c_sampleCoordinatesFull.begin() + 1);
 341 //! 2 coordinate vectors
 342 CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1,
 343                                              c_sampleCoordinatesFull.begin() + 3);
 344 //! 13 coordinate vectors
 345 CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3,
 346                                               c_sampleCoordinatesFull.begin() + 16);
 347
 348 //! moved out from instantiantions for readability
 349 auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
 350 //! moved out from instantiantions for readability
 351 auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
 352 //! moved out from instantiantions for readability
 353 auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 354
 355 /*! \brief Instantiation of the test with valid input and 1 atom */
 356 INSTANTIATE_TEST_CASE_P(SaneInput1,
 357                         PmeSplineAndSpreadTest,
 358                         ::testing::Combine(c_inputBoxes,
 359                                            c_inputPmeOrders,
 360                                            c_inputGridSizes,
 361                                            ::testing::Values(c_sampleCoordinates1),
 362                                            ::testing::Values(c_sampleCharges1)));
 363
 364 /*! \brief Instantiation of the test with valid input and 2 atoms */
 365 INSTANTIATE_TEST_CASE_P(SaneInput2,
 366                         PmeSplineAndSpreadTest,
 367                         ::testing::Combine(c_inputBoxes,
 368                                            c_inputPmeOrders,
 369                                            c_inputGridSizes,
 370                                            ::testing::Values(c_sampleCoordinates2),
 371                                            ::testing::Values(c_sampleCharges2)));
 372 /*! \brief Instantiation of the test with valid input and 13 atoms */
 373 INSTANTIATE_TEST_CASE_P(SaneInput13,
 374                         PmeSplineAndSpreadTest,
 375                         ::testing::Combine(c_inputBoxes,
 376                                            c_inputPmeOrders,
 377                                            c_inputGridSizes,
 378                                            ::testing::Values(c_sampleCoordinates13),
 379                                            ::testing::Values(c_sampleCharges13)));
 380 } // namespace
 381 } // namespace test
 382 } // namespace gmx