src/gromacs/ewald/tests/pmesplinespreadtest.cpp

   1 /*
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   3  *
   4  * Copyright (c) 2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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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  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_ewald
  42  */
  43
  44 #include "gmxpre.h"
  45
  46 #include <string>
  47
  48 #include <gmock/gmock.h>
  49
  50 #include "gromacs/mdtypes/inputrec.h"
  51 #include "gromacs/utility/stringutil.h"
  52
  53 #include "testutils/refdata.h"
  54 #include "testutils/test_hardware_environment.h"
  55 #include "testutils/testasserts.h"
  56
  57 #include "pmetestcommon.h"
  58
  59 namespace gmx
  60 {
  61 namespace test
  62 {
  63 namespace
  64 {
  65
  66 //! A couple of valid inputs for grid sizes
  67 std::vector<IVec> const c_inputGridSizes{ IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } };
  68
  69 //! PME spline and spread code path being tested
  70 enum class SplineAndSpreadOptions
  71 {
  72     SplineOnly,
  73     SpreadOnly,
  74     SplineAndSpreadUnified,
  75     Count
  76 };
  77
  78 struct TestSystem
  79 {
  80     CoordinatesVector coordinates;
  81     ChargesVector     charges;
  82 };
  83
  84 const std::unordered_map<std::string, TestSystem> c_testSystems = {
  85     { "1 atom", { CoordinatesVector{ { 5.59F, 1.37F, 0.95F } }, ChargesVector{ 4.95F } } },
  86     { "2 atoms",
  87       { CoordinatesVector{
  88                 // 2 box lengths in x
  89                 { 16.0F, 1.02F, 0.22F },
  90                 { 0.034F, 1.65F, 0.22F },
  91         },
  92         ChargesVector{ {
  93                 3.11F,
  94                 3.97F,
  95         } } } },
  96     { "13 atoms",
  97       { CoordinatesVector{
  98                 { 0.33F, 0.92F, 1.56F },
  99                 { 1.16F, 0.75F, 0.39F },
 100                 { 0.5F, 1.63F, 1.14F },
 101                 // > 2 box lengths in x
 102                 { 16.0001F, 1.52F, 1.19F },
 103                 // > 2 box lengths in z
 104                 { 1.43F, 1.1F, 4.1F },
 105                 // negative x
 106                 { -1.08F, 1.19F, 0.08F },
 107                 { 1.6F, 0.93F, 0.53F },
 108                 // negative y
 109                 { 1.32F, -1.48F, 0.16F },
 110                 { 0.87F, 0.0F, 0.33F },
 111                 // > 2 box lengths in y, negative z
 112                 { 0.95F, 7.7F, -0.48F },
 113                 { 1.23F, 0.91F, 0.68F },
 114                 { 0.19F, 1.45F, 0.94F },
 115                 { 1.28F, 0.46F, 0.38F },
 116         },
 117         ChargesVector{ 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 } } },
 118 };
 119
 120 /* Valid input instances */
 121
 122 /*! \brief Convenience typedef of input parameters - unit cell box, PME interpolation order, grid
 123  * dimensions, particle coordinates, particle charges
 124  * TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD
 125  */
 126 typedef std::tuple<std::string, int, IVec, std::string> SplineAndSpreadInputParameters;
 127
 128 //! Help GoogleTest name our test cases
 129 std::string nameOfTest(const testing::TestParamInfo<SplineAndSpreadInputParameters>& info)
 130 {
 131     std::string testName = formatString(
 132             "box_%s_"
 133             "order_%d_"
 134             "grid_%d_%d_%d_"
 135             "system_%s",
 136             std::get<0>(info.param).c_str(),
 137             std::get<1>(info.param),
 138             std::get<2>(info.param)[XX],
 139             std::get<2>(info.param)[YY],
 140             std::get<2>(info.param)[ZZ],
 141             std::get<3>(info.param).c_str());
 142
 143     // Note that the returned names must be unique and may use only
 144     // alphanumeric ASCII characters. It's not supposed to contain
 145     // underscores (see the GoogleTest FAQ
 146     // why-should-test-suite-names-and-test-names-not-contain-underscore),
 147     // but doing so works for now, is likely to remain so, and makes
 148     // such test names much more readable.
 149     testName = replaceAll(testName, "-", "_");
 150     testName = replaceAll(testName, ".", "_");
 151     testName = replaceAll(testName, " ", "_");
 152     return testName;
 153 }
 154
 155 const char* enumValueToString(SplineAndSpreadOptions enumValue)
 156 {
 157     static constexpr gmx::EnumerationArray<SplineAndSpreadOptions, const char*> s_splineAndSpreadOptionsNames = {
 158         "spline computation",
 159         "charge spreading",
 160         "spline computation and charge spreading (fused)",
 161     };
 162     return s_splineAndSpreadOptionsNames[enumValue];
 163 }
 164
 165 /*! \brief Test fixture for testing both atom spline parameter computation and charge spreading.
 166  * These 2 stages of PME are tightly coupled in the code.
 167  */
 168 class SplineAndSpreadTest : public ::testing::TestWithParam<SplineAndSpreadInputParameters>
 169 {
 170 public:
 171     SplineAndSpreadTest() = default;
 172
 173     static void SetUpTestSuite()
 174     {
 175         s_pmeTestHardwareContexts    = createPmeTestHardwareContextList();
 176         g_allowPmeWithSyclForTesting = true; // We support PmeSplineAndSpread with SYCL
 177     }
 178
 179     static void TearDownTestSuite()
 180     {
 181         // Revert the value back.
 182         g_allowPmeWithSyclForTesting = false;
 183     }
 184
 185     //! The test
 186     static void runTest()
 187     {
 188         /* Getting the input */
 189         int         pmeOrder;
 190         IVec        gridSize;
 191         std::string boxName, testSystemName;
 192
 193         std::tie(boxName, pmeOrder, gridSize, testSystemName) = GetParam();
 194         Matrix3x3                box                          = c_inputBoxes.at(boxName);
 195         const CoordinatesVector& coordinates = c_testSystems.at(testSystemName).coordinates;
 196         const ChargesVector&     charges     = c_testSystems.at(testSystemName).charges;
 197         const size_t             atomCount   = coordinates.size();
 198
 199         /* Storing the input where it's needed */
 200         t_inputrec inputRec;
 201         inputRec.nkx         = gridSize[XX];
 202         inputRec.nky         = gridSize[YY];
 203         inputRec.nkz         = gridSize[ZZ];
 204         inputRec.pme_order   = pmeOrder;
 205         inputRec.coulombtype = CoulombInteractionType::Pme;
 206         inputRec.epsilon_r   = 1.0;
 207
 208         // There is a subtle problem with multiple comparisons against same reference data:
 209         // The subsequent (GPU) spreading runs at one point didn't actually copy the output grid
 210         // into the proper buffer, but the reference data was already marked as checked
 211         // (hasBeenChecked_) by the CPU run, so nothing failed. For now we will manually track that
 212         // the count of the grid entries is the same on each run. This is just a hack for a single
 213         // specific output though. What would be much better TODO is to split different codepaths
 214         // into separate tests, while making them use the same reference files.
 215         bool   gridValuesSizeAssigned = false;
 216         size_t previousGridValuesSize;
 217
 218         TestReferenceData refData;
 219         for (const auto& pmeTestHardwareContext : s_pmeTestHardwareContexts)
 220         {
 221             pmeTestHardwareContext->activate();
 222             CodePath   codePath       = pmeTestHardwareContext->codePath();
 223             const bool supportedInput = pmeSupportsInputForMode(
 224                     *getTestHardwareEnvironment()->hwinfo(), &inputRec, codePath);
 225             if (!supportedInput)
 226             {
 227                 /* Testing the failure for the unsupported input */
 228                 EXPECT_THROW_GMX(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box),
 229                                  NotImplementedError);
 230                 continue;
 231             }
 232
 233             for (SplineAndSpreadOptions option : EnumerationWrapper<SplineAndSpreadOptions>())
 234             {
 235                 /* Describing the test uniquely in case it fails */
 236
 237                 SCOPED_TRACE(
 238                         formatString("Testing %s on %s for PME grid size %d %d %d"
 239                                      ", order %d, %zu atoms",
 240                                      enumValueToString(option),
 241                                      pmeTestHardwareContext->description().c_str(),
 242                                      gridSize[XX],
 243                                      gridSize[YY],
 244                                      gridSize[ZZ],
 245                                      pmeOrder,
 246                                      atomCount));
 247
 248                 /* Running the test */
 249
 250                 PmeSafePointer                          pmeSafe = pmeInitWrapper(&inputRec,
 251                                                         codePath,
 252                                                         pmeTestHardwareContext->deviceContext(),
 253                                                         pmeTestHardwareContext->deviceStream(),
 254                                                         pmeTestHardwareContext->pmeGpuProgram(),
 255                                                         box);
 256                 std::unique_ptr<StatePropagatorDataGpu> stateGpu =
 257                         (codePath == CodePath::GPU)
 258                                 ? makeStatePropagatorDataGpu(*pmeSafe.get(),
 259                                                              pmeTestHardwareContext->deviceContext(),
 260                                                              pmeTestHardwareContext->deviceStream())
 261                                 : nullptr;
 262
 263                 pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, coordinates, charges);
 264
 265                 const bool computeSplines = (option == SplineAndSpreadOptions::SplineOnly)
 266                                             || (option == SplineAndSpreadOptions::SplineAndSpreadUnified);
 267                 const bool spreadCharges = (option == SplineAndSpreadOptions::SpreadOnly)
 268                                            || (option == SplineAndSpreadOptions::SplineAndSpreadUnified);
 269
 270                 if (!computeSplines)
 271                 {
 272                     // Here we should set up the results of the spline computation so that the spread can run.
 273                     // What is lazy and works is running the separate spline so that it will set it up for us:
 274                     pmePerformSplineAndSpread(pmeSafe.get(), codePath, true, false);
 275                     // We know that it is tested in another iteration.
 276                     // TODO: Clean alternative: read and set the reference gridline indices, spline params
 277                 }
 278
 279                 pmePerformSplineAndSpread(pmeSafe.get(), codePath, computeSplines, spreadCharges);
 280                 pmeFinalizeTest(pmeSafe.get(), codePath);
 281
 282                 /* Outputs correctness check */
 283                 /* All tolerances were picked empirically for single precision on CPU */
 284
 285                 TestReferenceChecker rootChecker(refData.rootChecker());
 286
 287                 const auto maxGridSize = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
 288                 const auto ulpToleranceSplineValues = 4 * (pmeOrder - 2) * maxGridSize;
 289                 /* 4 is a modest estimate for amount of operations; (pmeOrder - 2) is a number of iterations;
 290                  * maxGridSize is inverse of the smallest positive fractional coordinate (which are interpolated by the splines).
 291                  */
 292
 293                 if (computeSplines)
 294                 {
 295                     const char* dimString[] = { "X", "Y", "Z" };
 296
 297                     /* Spline values */
 298                     SCOPED_TRACE(formatString("Testing spline values with tolerance of %d",
 299                                               ulpToleranceSplineValues));
 300                     TestReferenceChecker splineValuesChecker(
 301                             rootChecker.checkCompound("Splines", "Values"));
 302                     splineValuesChecker.setDefaultTolerance(
 303                             relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
 304                     for (int i = 0; i < DIM; i++)
 305                     {
 306                         auto splineValuesDim =
 307                                 pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Values, i);
 308                         splineValuesChecker.checkSequence(
 309                                 splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
 310                     }
 311
 312                     /* Spline derivatives */
 313                     const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
 314                     /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
 315                     SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %d",
 316                                               ulpToleranceSplineDerivatives));
 317                     TestReferenceChecker splineDerivativesChecker(
 318                             rootChecker.checkCompound("Splines", "Derivatives"));
 319                     splineDerivativesChecker.setDefaultTolerance(
 320                             relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
 321                     for (int i = 0; i < DIM; i++)
 322                     {
 323                         auto splineDerivativesDim = pmeGetSplineData(
 324                                 pmeSafe.get(), codePath, PmeSplineDataType::Derivatives, i);
 325                         splineDerivativesChecker.checkSequence(
 326                                 splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
 327                     }
 328
 329                     /* Particle gridline indices */
 330                     auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), codePath);
 331                     rootChecker.checkSequence(
 332                             gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
 333                 }
 334
 335                 if (spreadCharges)
 336                 {
 337                     /* The wrapped grid */
 338                     SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), codePath);
 339                     TestReferenceChecker gridValuesChecker(
 340                             rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
 341                     const auto ulpToleranceGrid =
 342                             2 * ulpToleranceSplineValues
 343                             * static_cast<int>(ceil(sqrt(static_cast<real>(atomCount))));
 344                     /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
 345                     SCOPED_TRACE(formatString("Testing grid values with tolerance of %d", ulpToleranceGrid));
 346                     if (!gridValuesSizeAssigned)
 347                     {
 348                         previousGridValuesSize = nonZeroGridValues.size();
 349                         gridValuesSizeAssigned = true;
 350                     }
 351                     else
 352                     {
 353                         EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
 354                     }
 355
 356                     gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 357                     for (const auto& point : nonZeroGridValues)
 358                     {
 359                         gridValuesChecker.checkReal(point.second, point.first.c_str());
 360                     }
 361                 }
 362             }
 363         }
 364     }
 365
 366     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 367 };
 368
 369 std::vector<std::unique_ptr<PmeTestHardwareContext>> SplineAndSpreadTest::s_pmeTestHardwareContexts;
 370
 371
 372 /*! \brief Test for spline parameter computation and charge spreading. */
 373 TEST_P(SplineAndSpreadTest, WorksWith)
 374 {
 375     EXPECT_NO_THROW_GMX(runTest());
 376 }
 377
 378 //! Moved out from instantiations for readability
 379 const auto c_inputBoxNames = ::testing::Values("rect", "tric");
 380 //! Moved out from instantiations for readability
 381 const auto c_inputGridNames = ::testing::Values("first", "second");
 382 //! Moved out from instantiations for readability
 383 const auto c_inputTestSystemNames = ::testing::Values("1 atom", "2 atoms", "13 atoms");
 384
 385 INSTANTIATE_TEST_SUITE_P(Pme,
 386                          SplineAndSpreadTest,
 387                          ::testing::Combine(c_inputBoxNames,
 388                                             ::testing::ValuesIn(c_inputPmeOrders),
 389                                             ::testing::ValuesIn(c_inputGridSizes),
 390                                             c_inputTestSystemNames),
 391                          nameOfTest);
 392
 393 } // namespace
 394 } // namespace test
 395 } // namespace gmx