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 SetUpTestSuite() { s_pmeTestHardwareContexts = createPmeTestHardwareContextList(); }
  89
  90     //! The test
  91     static 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 = CoulombInteractionType::Pme;
 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(
 149                         formatString("Testing %s on %s for PME grid size %d %d %d"
 150                                      ", order %d, %zu atoms",
 151                                      option.second.c_str(),
 152                                      pmeTestHardwareContext->description().c_str(),
 153                                      gridSize[XX],
 154                                      gridSize[YY],
 155                                      gridSize[ZZ],
 156                                      pmeOrder,
 157                                      atomCount));
 158
 159                 /* Running the test */
 160
 161                 PmeSafePointer                          pmeSafe = pmeInitWrapper(&inputRec,
 162                                                         codePath,
 163                                                         pmeTestHardwareContext->deviceContext(),
 164                                                         pmeTestHardwareContext->deviceStream(),
 165                                                         pmeTestHardwareContext->pmeGpuProgram(),
 166                                                         box);
 167                 std::unique_ptr<StatePropagatorDataGpu> stateGpu =
 168                         (codePath == CodePath::GPU)
 169                                 ? makeStatePropagatorDataGpu(*pmeSafe.get(),
 170                                                              pmeTestHardwareContext->deviceContext(),
 171                                                              pmeTestHardwareContext->deviceStream())
 172                                 : nullptr;
 173
 174                 pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, coordinates, charges);
 175
 176                 const bool computeSplines =
 177                         (option.first == PmeSplineAndSpreadOptions::SplineOnly)
 178                         || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 179                 const bool spreadCharges =
 180                         (option.first == PmeSplineAndSpreadOptions::SpreadOnly)
 181                         || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 182
 183                 if (!computeSplines)
 184                 {
 185                     // Here we should set up the results of the spline computation so that the spread can run.
 186                     // What is lazy and works is running the separate spline so that it will set it up for us:
 187                     pmePerformSplineAndSpread(pmeSafe.get(), codePath, true, false);
 188                     // We know that it is tested in another iteration.
 189                     // TODO: Clean alternative: read and set the reference gridline indices, spline params
 190                 }
 191
 192                 pmePerformSplineAndSpread(pmeSafe.get(), codePath, computeSplines, spreadCharges);
 193                 pmeFinalizeTest(pmeSafe.get(), codePath);
 194
 195                 /* Outputs correctness check */
 196                 /* All tolerances were picked empirically for single precision on CPU */
 197
 198                 TestReferenceChecker rootChecker(refData.rootChecker());
 199
 200                 const auto maxGridSize = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
 201                 const auto ulpToleranceSplineValues = 4 * (pmeOrder - 2) * maxGridSize;
 202                 /* 4 is a modest estimate for amount of operations; (pmeOrder - 2) is a number of iterations;
 203                  * maxGridSize is inverse of the smallest positive fractional coordinate (which are interpolated by the splines).
 204                  */
 205
 206                 if (computeSplines)
 207                 {
 208                     const char* dimString[] = { "X", "Y", "Z" };
 209
 210                     /* Spline values */
 211                     SCOPED_TRACE(formatString("Testing spline values with tolerance of %d",
 212                                               ulpToleranceSplineValues));
 213                     TestReferenceChecker splineValuesChecker(
 214                             rootChecker.checkCompound("Splines", "Values"));
 215                     splineValuesChecker.setDefaultTolerance(
 216                             relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
 217                     for (int i = 0; i < DIM; i++)
 218                     {
 219                         auto splineValuesDim =
 220                                 pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Values, i);
 221                         splineValuesChecker.checkSequence(
 222                                 splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
 223                     }
 224
 225                     /* Spline derivatives */
 226                     const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
 227                     /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
 228                     SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %d",
 229                                               ulpToleranceSplineDerivatives));
 230                     TestReferenceChecker splineDerivativesChecker(
 231                             rootChecker.checkCompound("Splines", "Derivatives"));
 232                     splineDerivativesChecker.setDefaultTolerance(
 233                             relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
 234                     for (int i = 0; i < DIM; i++)
 235                     {
 236                         auto splineDerivativesDim = pmeGetSplineData(
 237                                 pmeSafe.get(), codePath, PmeSplineDataType::Derivatives, i);
 238                         splineDerivativesChecker.checkSequence(
 239                                 splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
 240                     }
 241
 242                     /* Particle gridline indices */
 243                     auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), codePath);
 244                     rootChecker.checkSequence(
 245                             gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
 246                 }
 247
 248                 if (spreadCharges)
 249                 {
 250                     /* The wrapped grid */
 251                     SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), codePath);
 252                     TestReferenceChecker gridValuesChecker(
 253                             rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
 254                     const auto ulpToleranceGrid =
 255                             2 * ulpToleranceSplineValues
 256                             * static_cast<int>(ceil(sqrt(static_cast<real>(atomCount))));
 257                     /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
 258                     SCOPED_TRACE(formatString("Testing grid values with tolerance of %d", ulpToleranceGrid));
 259                     if (!gridValuesSizeAssigned)
 260                     {
 261                         previousGridValuesSize = nonZeroGridValues.size();
 262                         gridValuesSizeAssigned = true;
 263                     }
 264                     else
 265                     {
 266                         EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
 267                     }
 268
 269                     gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 270                     for (const auto& point : nonZeroGridValues)
 271                     {
 272                         gridValuesChecker.checkReal(point.second, point.first.c_str());
 273                     }
 274                 }
 275             }
 276         }
 277     }
 278
 279     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 280 };
 281
 282 std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeSplineAndSpreadTest::s_pmeTestHardwareContexts;
 283
 284
 285 /*! \brief Test for spline parameter computation and charge spreading. */
 286 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
 287 {
 288     EXPECT_NO_THROW_GMX(runTest());
 289 }
 290
 291 /* Valid input instances */
 292
 293 //! A couple of valid inputs for boxes.
 294 std::vector<Matrix3x3> const c_sampleBoxes{
 295     // normal box
 296     Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
 297     // triclinic box
 298     Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
 299 };
 300
 301 //! A couple of valid inputs for grid sizes.
 302 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } };
 303
 304 //! Random charges
 305 std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
 306                                              4.13F, 3.31F, 2.8F,  5.83F, 5.09F, 6.1F,
 307                                              2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
 308 //! 1 charge
 309 auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
 310 //! 2 charges
 311 auto const c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2);
 312 //! 13 charges
 313 auto const c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13);
 314
 315 //! Random coordinate vectors
 316 CoordinatesVector const c_sampleCoordinatesFull{ { 5.59F, 1.37F, 0.95F },
 317                                                  {
 318                                                          16.0F,
 319                                                          1.02F,
 320                                                          0.22F // 2 box lengths in x
 321                                                  },
 322                                                  { 0.034F, 1.65F, 0.22F },
 323                                                  { 0.33F, 0.92F, 1.56F },
 324                                                  { 1.16F, 0.75F, 0.39F },
 325                                                  { 0.5F, 1.63F, 1.14F },
 326                                                  {
 327                                                          16.0001F,
 328                                                          1.52F,
 329                                                          1.19F // > 2 box lengths in x
 330                                                  },
 331                                                  {
 332                                                          1.43F,
 333                                                          1.1F,
 334                                                          4.1F // > 2 box lengths in z
 335                                                  },
 336                                                  {
 337                                                          -1.08F,
 338                                                          1.19F,
 339                                                          0.08F // negative x
 340                                                  },
 341                                                  { 1.6F, 0.93F, 0.53F },
 342                                                  {
 343                                                          1.32F,
 344                                                          -1.48F,
 345                                                          0.16F // negative y
 346                                                  },
 347                                                  { 0.87F, 0.0F, 0.33F },
 348                                                  {
 349                                                          0.95F,
 350                                                          7.7F,
 351                                                          -0.48F // > 2 box lengths in y, negative z
 352                                                  },
 353                                                  { 1.23F, 0.91F, 0.68F },
 354                                                  { 0.19F, 1.45F, 0.94F },
 355                                                  { 1.28F, 0.46F, 0.38F },
 356                                                  { 1.21F, 0.23F, 1.0F } };
 357 //! 1 coordinate vector
 358 CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(),
 359                                              c_sampleCoordinatesFull.begin() + 1);
 360 //! 2 coordinate vectors
 361 CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1,
 362                                              c_sampleCoordinatesFull.begin() + 3);
 363 //! 13 coordinate vectors
 364 CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3,
 365                                               c_sampleCoordinatesFull.begin() + 16);
 366
 367 //! moved out from instantiantions for readability
 368 auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
 369 //! moved out from instantiantions for readability
 370 auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
 371 //! moved out from instantiantions for readability
 372 auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 373
 374 /*! \brief Instantiation of the test with valid input and 1 atom */
 375 INSTANTIATE_TEST_SUITE_P(SaneInput1,
 376                          PmeSplineAndSpreadTest,
 377                          ::testing::Combine(c_inputBoxes,
 378                                             c_inputPmeOrders,
 379                                             c_inputGridSizes,
 380                                             ::testing::Values(c_sampleCoordinates1),
 381                                             ::testing::Values(c_sampleCharges1)));
 382
 383 /*! \brief Instantiation of the test with valid input and 2 atoms */
 384 INSTANTIATE_TEST_SUITE_P(SaneInput2,
 385                          PmeSplineAndSpreadTest,
 386                          ::testing::Combine(c_inputBoxes,
 387                                             c_inputPmeOrders,
 388                                             c_inputGridSizes,
 389                                             ::testing::Values(c_sampleCoordinates2),
 390                                             ::testing::Values(c_sampleCharges2)));
 391 /*! \brief Instantiation of the test with valid input and 13 atoms */
 392 INSTANTIATE_TEST_SUITE_P(SaneInput13,
 393                          PmeSplineAndSpreadTest,
 394                          ::testing::Combine(c_inputBoxes,
 395                                             c_inputPmeOrders,
 396                                             c_inputGridSizes,
 397                                             ::testing::Values(c_sampleCoordinates13),
 398                                             ::testing::Values(c_sampleCharges13)));
 399 } // namespace
 400 } // namespace test
 401 } // namespace gmx