src/gromacs/ewald/tests/pmesolvetest.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements PME solving 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, 28 }, IVec{ 9, 7, 23 } };
  68
  69 //! Two input complex grids - only non-zero values have to be listed
  70 const std::map<std::string, SparseComplexGridValuesInput> c_inputGridValues = {
  71     { "first",
  72       SparseComplexGridValuesInput{
  73               { IVec{ 0, 0, 0 }, t_complex{ 3.5F, 6.7F } },
  74               { IVec{ 7, 0, 0 }, t_complex{ -2.5F, -0.7F } },
  75               { IVec{ 3, 5, 7 }, t_complex{ -0.006F, 1e-8F } },
  76               { IVec{ 3, 1, 2 }, t_complex{ 0.6F, 7.9F } },
  77               { IVec{ 6, 2, 4 }, t_complex{ 30.1F, 2.45F } },
  78       } },
  79     { "second",
  80       SparseComplexGridValuesInput{
  81               { IVec{ 0, 4, 0 }, t_complex{ 0.0F, 0.3F } },
  82               { IVec{ 4, 2, 7 }, t_complex{ 13.76F, -40.0F } },
  83               { IVec{ 0, 6, 7 }, t_complex{ 3.6F, 0.0F } },
  84               { IVec{ 2, 5, 10 }, t_complex{ 3.6F, 10.65F } },
  85       } },
  86 };
  87
  88 /*! \brief Convenience typedef of the test input parameters - unit cell box, complex grid dimensions, complex grid values,
  89  * electrostatic constant epsilon_r, Ewald splitting parameters ewaldcoeff_q and ewaldcoeff_lj, solver type
  90  * Output: transformed local grid (Fourier space); optionally reciprocal energy and virial matrix.
  91  * TODO:
  92  * Implement and test Lorentz-Berthelot
  93  */
  94 typedef std::tuple<std::string, IVec, std::string, double, double, double, PmeSolveAlgorithm> SolveInputParameters;
  95
  96 const char* enumValueToString(PmeSolveAlgorithm enumValue)
  97 {
  98     static constexpr gmx::EnumerationArray<PmeSolveAlgorithm, const char*> s_pmeSolveAlgorithmNames = {
  99         "Coulomb", "LJ"
 100     };
 101     return s_pmeSolveAlgorithmNames[enumValue];
 102 }
 103
 104 //! Help GoogleTest name our test cases
 105 std::string nameOfTest(const testing::TestParamInfo<SolveInputParameters>& info)
 106 {
 107     std::string testName = formatString(
 108             "box_%s_"
 109             "grid_%d_%d_%d_"
 110             "gridvalues_%s_"
 111             "eps_%g_"
 112             "ewaldq_%g_"
 113             "ewaldlj_%g_"
 114             "method_%s",
 115             std::get<0>(info.param).c_str(),
 116             std::get<1>(info.param)[XX],
 117             std::get<1>(info.param)[YY],
 118             std::get<1>(info.param)[ZZ],
 119             std::get<2>(info.param).c_str(),
 120             std::get<3>(info.param),
 121             std::get<4>(info.param),
 122             std::get<5>(info.param),
 123             enumValueToString(std::get<6>(info.param)));
 124
 125     // Note that the returned names must be unique and may use only
 126     // alphanumeric ASCII characters. It's not supposed to contain
 127     // underscores (see the GoogleTest FAQ
 128     // why-should-test-suite-names-and-test-names-not-contain-underscore),
 129     // but doing so works for now, is likely to remain so, and makes
 130     // such test names much more readable.
 131     testName = replaceAll(testName, "-", "_");
 132     testName = replaceAll(testName, ".", "_");
 133     testName = replaceAll(testName, " ", "_");
 134     return testName;
 135 }
 136
 137 //! Test fixture
 138 class SolveTest : public ::testing::TestWithParam<SolveInputParameters>
 139 {
 140 public:
 141     SolveTest() = default;
 142
 143     //! Sets the programs once
 144     static void SetUpTestSuite()
 145     {
 146         s_pmeTestHardwareContexts    = createPmeTestHardwareContextList();
 147         g_allowPmeWithSyclForTesting = true; // We support Solve with SYCL
 148     }
 149
 150     static void TearDownTestSuite()
 151     {
 152         // Revert the value back.
 153         g_allowPmeWithSyclForTesting = false;
 154     }
 155
 156     //! The test
 157     static void runTest()
 158     {
 159         /* Getting the input */
 160         IVec              gridSize;
 161         double            epsilon_r;
 162         double            ewaldCoeff_q;
 163         double            ewaldCoeff_lj;
 164         PmeSolveAlgorithm method;
 165         std::string       boxName, gridValuesName;
 166         std::tie(boxName, gridSize, gridValuesName, epsilon_r, ewaldCoeff_q, ewaldCoeff_lj, method) =
 167                 GetParam();
 168         Matrix3x3                           box               = c_inputBoxes.at(boxName);
 169         const SparseComplexGridValuesInput& nonZeroGridValues = c_inputGridValues.at(gridValuesName);
 170
 171         /* Storing the input where it's needed, running the test */
 172         t_inputrec inputRec;
 173         inputRec.nkx         = gridSize[XX];
 174         inputRec.nky         = gridSize[YY];
 175         inputRec.nkz         = gridSize[ZZ];
 176         inputRec.pme_order   = 4;
 177         inputRec.coulombtype = CoulombInteractionType::Pme;
 178         inputRec.epsilon_r   = epsilon_r;
 179         switch (method)
 180         {
 181             case PmeSolveAlgorithm::Coulomb: break;
 182
 183             case PmeSolveAlgorithm::LennardJones: inputRec.vdwtype = VanDerWaalsType::Pme; break;
 184
 185             default: GMX_THROW(InternalError("Unknown PME solver"));
 186         }
 187
 188         TestReferenceData refData;
 189         for (const auto& pmeTestHardwareContext : s_pmeTestHardwareContexts)
 190         {
 191             pmeTestHardwareContext->activate();
 192             CodePath   codePath       = pmeTestHardwareContext->codePath();
 193             const bool supportedInput = pmeSupportsInputForMode(
 194                     *getTestHardwareEnvironment()->hwinfo(), &inputRec, codePath);
 195             if (!supportedInput)
 196             {
 197                 /* Testing the failure for the unsupported input */
 198                 EXPECT_THROW_GMX(
 199                         pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box, ewaldCoeff_q, ewaldCoeff_lj),
 200                         NotImplementedError);
 201                 continue;
 202             }
 203
 204             std::map<GridOrdering, std::string> gridOrderingsToTest = { { GridOrdering::YZX,
 205                                                                           "YZX" } };
 206             if (codePath == CodePath::GPU)
 207             {
 208                 gridOrderingsToTest[GridOrdering::XYZ] = "XYZ";
 209             }
 210             for (const auto& gridOrdering : gridOrderingsToTest)
 211             {
 212                 for (bool computeEnergyAndVirial : { false, true })
 213                 {
 214                     /* Describing the test*/
 215                     SCOPED_TRACE(formatString(
 216                             "Testing solving (%s, %s, %s energy/virial) on %s for PME grid "
 217                             "size %d %d %d, Ewald coefficients %g %g",
 218                             (method == PmeSolveAlgorithm::LennardJones) ? "Lennard-Jones" : "Coulomb",
 219                             gridOrdering.second.c_str(),
 220                             computeEnergyAndVirial ? "with" : "without",
 221                             pmeTestHardwareContext->description().c_str(),
 222                             gridSize[XX],
 223                             gridSize[YY],
 224                             gridSize[ZZ],
 225                             ewaldCoeff_q,
 226                             ewaldCoeff_lj));
 227
 228                     /* Running the test */
 229                     PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec,
 230                                                             codePath,
 231                                                             pmeTestHardwareContext->deviceContext(),
 232                                                             pmeTestHardwareContext->deviceStream(),
 233                                                             pmeTestHardwareContext->pmeGpuProgram(),
 234                                                             box,
 235                                                             ewaldCoeff_q,
 236                                                             ewaldCoeff_lj);
 237                     pmeSetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first, nonZeroGridValues);
 238                     const real cellVolume = box[0] * box[4] * box[8];
 239                     // FIXME - this is box[XX][XX] * box[YY][YY] * box[ZZ][ZZ], should be stored in the PME structure
 240                     pmePerformSolve(pmeSafe.get(), codePath, method, cellVolume, gridOrdering.first, computeEnergyAndVirial);
 241                     pmeFinalizeTest(pmeSafe.get(), codePath);
 242
 243                     /* Check the outputs */
 244                     TestReferenceChecker checker(refData.rootChecker());
 245
 246                     SparseComplexGridValuesOutput nonZeroGridValuesOutput =
 247                             pmeGetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first);
 248                     /* Transformed grid */
 249                     TestReferenceChecker gridValuesChecker(
 250                             checker.checkCompound("NonZeroGridValues", "ComplexSpaceGrid"));
 251
 252                     real gridValuesMagnitude = 1.0;
 253                     for (const auto& point : nonZeroGridValuesOutput)
 254                     {
 255                         gridValuesMagnitude = std::max(std::fabs(point.second.re), gridValuesMagnitude);
 256                         gridValuesMagnitude = std::max(std::fabs(point.second.im), gridValuesMagnitude);
 257                     }
 258                     // Spline moduli participate 3 times in the computation; 2 is an additional factor for SIMD exp() precision
 259                     uint64_t gridUlpToleranceFactor = DIM * 2;
 260                     if (method == PmeSolveAlgorithm::LennardJones)
 261                     {
 262                         // Lennard Jones is more complex and also uses erfc(), relax more
 263                         gridUlpToleranceFactor *= 2;
 264                     }
 265                     const uint64_t splineModuliDoublePrecisionUlps =
 266                             getSplineModuliDoublePrecisionUlps(inputRec.pme_order + 1);
 267                     auto gridTolerance = relativeToleranceAsPrecisionDependentUlp(
 268                             gridValuesMagnitude,
 269                             gridUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 270                             gridUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 271                     gridValuesChecker.setDefaultTolerance(gridTolerance);
 272
 273                     for (const auto& point : nonZeroGridValuesOutput)
 274                     {
 275                         // we want an additional safeguard for denormal numbers as they cause an exception in string conversion;
 276                         // however, using GMX_REAL_MIN causes an "unused item warning" for single precision builds
 277                         if (fabs(point.second.re) >= GMX_FLOAT_MIN)
 278                         {
 279                             gridValuesChecker.checkReal(point.second.re, (point.first + " re").c_str());
 280                         }
 281                         if (fabs(point.second.im) >= GMX_FLOAT_MIN)
 282                         {
 283                             gridValuesChecker.checkReal(point.second.im, (point.first + " im").c_str());
 284                         }
 285                     }
 286
 287                     if (computeEnergyAndVirial)
 288                     {
 289                         // Extract the energy and virial
 290                         const auto output =
 291                                 pmeGetReciprocalEnergyAndVirial(pmeSafe.get(), codePath, method);
 292                         const auto& energy = (method == PmeSolveAlgorithm::Coulomb)
 293                                                      ? output.coulombEnergy_
 294                                                      : output.lennardJonesEnergy_;
 295                         const auto& virial = (method == PmeSolveAlgorithm::Coulomb)
 296                                                      ? output.coulombVirial_
 297                                                      : output.lennardJonesVirial_;
 298
 299                         // These quantities are computed based on the grid values, so must have
 300                         // checking relative tolerances at least as large. Virial needs more flops
 301                         // than energy, so needs a larger tolerance.
 302
 303                         /* Energy */
 304                         double energyMagnitude = 10.0;
 305                         // TODO This factor is arbitrary, do a proper error-propagation analysis
 306                         uint64_t energyUlpToleranceFactor = gridUlpToleranceFactor * 2;
 307                         auto     energyTolerance = relativeToleranceAsPrecisionDependentUlp(
 308                                 energyMagnitude,
 309                                 energyUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 310                                 energyUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 311                         TestReferenceChecker energyChecker(checker);
 312                         energyChecker.setDefaultTolerance(energyTolerance);
 313                         energyChecker.checkReal(energy, "Energy");
 314
 315                         /* Virial */
 316                         double virialMagnitude = 1000.0;
 317                         // TODO This factor is arbitrary, do a proper error-propagation analysis
 318                         uint64_t virialUlpToleranceFactor = energyUlpToleranceFactor * 2;
 319                         auto     virialTolerance = relativeToleranceAsPrecisionDependentUlp(
 320                                 virialMagnitude,
 321                                 virialUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 322                                 virialUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 323                         TestReferenceChecker virialChecker(
 324                                 checker.checkCompound("Matrix", "Virial"));
 325                         virialChecker.setDefaultTolerance(virialTolerance);
 326                         for (int i = 0; i < DIM; i++)
 327                         {
 328                             for (int j = 0; j <= i; j++)
 329                             {
 330                                 std::string valueId = formatString("Cell %d %d", i, j);
 331                                 virialChecker.checkReal(virial[i][j], valueId.c_str());
 332                             }
 333                         }
 334                     }
 335                 }
 336             }
 337         }
 338     }
 339
 340     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 341 };
 342
 343 std::vector<std::unique_ptr<PmeTestHardwareContext>> SolveTest::s_pmeTestHardwareContexts;
 344
 345 /*! \brief Test for PME solving */
 346 TEST_P(SolveTest, WorksWith)
 347 {
 348     EXPECT_NO_THROW_GMX(runTest());
 349 }
 350
 351 //! Moved out from instantiations for readability
 352 const auto c_inputBoxNames = ::testing::Values("rect", "tric");
 353 //! Moved out from instantiations for readability
 354 const auto c_inputGridNames = ::testing::Values("first", "second");
 355 //! Moved out from instantiations for readability
 356 const auto c_inputEpsilon_r = ::testing::Values(1.2);
 357 //! Moved out from instantiations for readability
 358 const auto c_inputEwaldCoeff_q = ::testing::Values(2.0);
 359 //! Moved out from instantiations for readability
 360 const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
 361 //! Moved out from instantiations for readability
 362 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
 363
 364 //! Instantiation of the PME solving test
 365 INSTANTIATE_TEST_SUITE_P(Pme,
 366                          SolveTest,
 367                          ::testing::Combine(c_inputBoxNames,
 368                                             ::testing::ValuesIn(c_inputGridSizes),
 369                                             c_inputGridNames,
 370                                             c_inputEpsilon_r,
 371                                             c_inputEwaldCoeff_q,
 372                                             c_inputEwaldCoeff_lj,
 373                                             c_inputMethods),
 374                          nameOfTest);
 375
 376 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
 377 INSTANTIATE_TEST_SUITE_P(PmeDiffEwaldQ,
 378                          SolveTest,
 379                          ::testing::Combine(c_inputBoxNames,
 380                                             ::testing::ValuesIn(c_inputGridSizes),
 381                                             c_inputGridNames,
 382                                             c_inputEpsilon_r,
 383                                             ::testing::Values(0.4),
 384                                             c_inputEwaldCoeff_lj,
 385                                             ::testing::Values(PmeSolveAlgorithm::Coulomb)),
 386                          nameOfTest);
 387
 388 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
 389 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
 390 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
 391 INSTANTIATE_TEST_SUITE_P(PmeDiffEwaldLJ,
 392                          SolveTest,
 393                          ::testing::Combine(c_inputBoxNames,
 394                                             ::testing::ValuesIn(c_inputGridSizes),
 395                                             c_inputGridNames,
 396                                             c_inputEpsilon_r,
 397                                             c_inputEwaldCoeff_q,
 398                                             ::testing::Values(2.35),
 399                                             ::testing::Values(PmeSolveAlgorithm::LennardJones)),
 400                          nameOfTest);
 401
 402 //! A few more instances to check that different epsilon_r actually affects results of all solvers
 403 INSTANTIATE_TEST_SUITE_P(PmeDiffEps,
 404                          SolveTest,
 405                          ::testing::Combine(c_inputBoxNames,
 406                                             ::testing::ValuesIn(c_inputGridSizes),
 407                                             c_inputGridNames,
 408                                             testing::Values(1.9),
 409                                             c_inputEwaldCoeff_q,
 410                                             c_inputEwaldCoeff_lj,
 411                                             c_inputMethods),
 412                          nameOfTest);
 413
 414 } // namespace
 415 } // namespace test
 416 } // namespace gmx