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  * \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 /*! \brief Convenience typedef of the test input parameters - unit cell box, complex grid dimensions, complex grid values,
  65  * electrostatic constant epsilon_r, Ewald splitting parameters ewaldcoeff_q and ewaldcoeff_lj, solver type
  66  * Output: transformed local grid (Fourier space); optionally reciprocal energy and virial matrix.
  67  * TODO:
  68  * Implement and test Lorentz-Berthelot
  69  */
  70 typedef std::tuple<Matrix3x3, IVec, SparseComplexGridValuesInput, double, double, double, PmeSolveAlgorithm> SolveInputParameters;
  71
  72 //! Test fixture
  73 class PmeSolveTest : public ::testing::TestWithParam<SolveInputParameters>
  74 {
  75 public:
  76     PmeSolveTest() = default;
  77
  78     //! Sets the programs once
  79     static void SetUpTestSuite()
  80     {
  81         s_pmeTestHardwareContexts    = createPmeTestHardwareContextList();
  82         g_allowPmeWithSyclForTesting = true; // We support PmeSolve with SYCL
  83     }
  84
  85     static void TearDownTestSuite()
  86     {
  87         // Revert the value back.
  88         g_allowPmeWithSyclForTesting = false;
  89     }
  90
  91     //! The test
  92     static void runTest()
  93     {
  94         /* Getting the input */
  95         Matrix3x3                    box;
  96         IVec                         gridSize;
  97         SparseComplexGridValuesInput nonZeroGridValues;
  98         double                       epsilon_r;
  99         double                       ewaldCoeff_q;
 100         double                       ewaldCoeff_lj;
 101         PmeSolveAlgorithm            method;
 102         std::tie(box, gridSize, nonZeroGridValues, epsilon_r, ewaldCoeff_q, ewaldCoeff_lj, method) =
 103                 GetParam();
 104
 105         /* Storing the input where it's needed, running the test */
 106         t_inputrec inputRec;
 107         inputRec.nkx         = gridSize[XX];
 108         inputRec.nky         = gridSize[YY];
 109         inputRec.nkz         = gridSize[ZZ];
 110         inputRec.pme_order   = 4;
 111         inputRec.coulombtype = CoulombInteractionType::Pme;
 112         inputRec.epsilon_r   = epsilon_r;
 113         switch (method)
 114         {
 115             case PmeSolveAlgorithm::Coulomb: break;
 116
 117             case PmeSolveAlgorithm::LennardJones: inputRec.vdwtype = VanDerWaalsType::Pme; break;
 118
 119             default: GMX_THROW(InternalError("Unknown PME solver"));
 120         }
 121
 122         TestReferenceData refData;
 123         for (const auto& pmeTestHardwareContext : s_pmeTestHardwareContexts)
 124         {
 125             pmeTestHardwareContext->activate();
 126             CodePath   codePath       = pmeTestHardwareContext->codePath();
 127             const bool supportedInput = pmeSupportsInputForMode(
 128                     *getTestHardwareEnvironment()->hwinfo(), &inputRec, codePath);
 129             if (!supportedInput)
 130             {
 131                 /* Testing the failure for the unsupported input */
 132                 EXPECT_THROW_GMX(
 133                         pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box, ewaldCoeff_q, ewaldCoeff_lj),
 134                         NotImplementedError);
 135                 continue;
 136             }
 137
 138             std::map<GridOrdering, std::string> gridOrderingsToTest = { { GridOrdering::YZX,
 139                                                                           "YZX" } };
 140             if (codePath == CodePath::GPU)
 141             {
 142                 gridOrderingsToTest[GridOrdering::XYZ] = "XYZ";
 143             }
 144             for (const auto& gridOrdering : gridOrderingsToTest)
 145             {
 146                 for (bool computeEnergyAndVirial : { false, true })
 147                 {
 148                     /* Describing the test*/
 149                     SCOPED_TRACE(formatString(
 150                             "Testing solving (%s, %s, %s energy/virial) on %s for PME grid "
 151                             "size %d %d %d, Ewald coefficients %g %g",
 152                             (method == PmeSolveAlgorithm::LennardJones) ? "Lennard-Jones" : "Coulomb",
 153                             gridOrdering.second.c_str(),
 154                             computeEnergyAndVirial ? "with" : "without",
 155                             pmeTestHardwareContext->description().c_str(),
 156                             gridSize[XX],
 157                             gridSize[YY],
 158                             gridSize[ZZ],
 159                             ewaldCoeff_q,
 160                             ewaldCoeff_lj));
 161
 162                     /* Running the test */
 163                     PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec,
 164                                                             codePath,
 165                                                             pmeTestHardwareContext->deviceContext(),
 166                                                             pmeTestHardwareContext->deviceStream(),
 167                                                             pmeTestHardwareContext->pmeGpuProgram(),
 168                                                             box,
 169                                                             ewaldCoeff_q,
 170                                                             ewaldCoeff_lj);
 171                     pmeSetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first, nonZeroGridValues);
 172                     const real cellVolume = box[0] * box[4] * box[8];
 173                     // FIXME - this is box[XX][XX] * box[YY][YY] * box[ZZ][ZZ], should be stored in the PME structure
 174                     pmePerformSolve(pmeSafe.get(), codePath, method, cellVolume, gridOrdering.first, computeEnergyAndVirial);
 175                     pmeFinalizeTest(pmeSafe.get(), codePath);
 176
 177                     /* Check the outputs */
 178                     TestReferenceChecker checker(refData.rootChecker());
 179
 180                     SparseComplexGridValuesOutput nonZeroGridValuesOutput =
 181                             pmeGetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first);
 182                     /* Transformed grid */
 183                     TestReferenceChecker gridValuesChecker(
 184                             checker.checkCompound("NonZeroGridValues", "ComplexSpaceGrid"));
 185
 186                     real gridValuesMagnitude = 1.0;
 187                     for (const auto& point : nonZeroGridValuesOutput)
 188                     {
 189                         gridValuesMagnitude = std::max(std::fabs(point.second.re), gridValuesMagnitude);
 190                         gridValuesMagnitude = std::max(std::fabs(point.second.im), gridValuesMagnitude);
 191                     }
 192                     // Spline moduli participate 3 times in the computation; 2 is an additional factor for SIMD exp() precision
 193                     uint64_t gridUlpToleranceFactor = DIM * 2;
 194                     if (method == PmeSolveAlgorithm::LennardJones)
 195                     {
 196                         // Lennard Jones is more complex and also uses erfc(), relax more
 197                         gridUlpToleranceFactor *= 2;
 198                     }
 199                     const uint64_t splineModuliDoublePrecisionUlps =
 200                             getSplineModuliDoublePrecisionUlps(inputRec.pme_order + 1);
 201                     auto gridTolerance = relativeToleranceAsPrecisionDependentUlp(
 202                             gridValuesMagnitude,
 203                             gridUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 204                             gridUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 205                     gridValuesChecker.setDefaultTolerance(gridTolerance);
 206
 207                     for (const auto& point : nonZeroGridValuesOutput)
 208                     {
 209                         // we want an additional safeguard for denormal numbers as they cause an exception in string conversion;
 210                         // however, using GMX_REAL_MIN causes an "unused item warning" for single precision builds
 211                         if (fabs(point.second.re) >= GMX_FLOAT_MIN)
 212                         {
 213                             gridValuesChecker.checkReal(point.second.re, (point.first + " re").c_str());
 214                         }
 215                         if (fabs(point.second.im) >= GMX_FLOAT_MIN)
 216                         {
 217                             gridValuesChecker.checkReal(point.second.im, (point.first + " im").c_str());
 218                         }
 219                     }
 220
 221                     if (computeEnergyAndVirial)
 222                     {
 223                         // Extract the energy and virial
 224                         const auto output =
 225                                 pmeGetReciprocalEnergyAndVirial(pmeSafe.get(), codePath, method);
 226                         const auto& energy = (method == PmeSolveAlgorithm::Coulomb)
 227                                                      ? output.coulombEnergy_
 228                                                      : output.lennardJonesEnergy_;
 229                         const auto& virial = (method == PmeSolveAlgorithm::Coulomb)
 230                                                      ? output.coulombVirial_
 231                                                      : output.lennardJonesVirial_;
 232
 233                         // These quantities are computed based on the grid values, so must have
 234                         // checking relative tolerances at least as large. Virial needs more flops
 235                         // than energy, so needs a larger tolerance.
 236
 237                         /* Energy */
 238                         double energyMagnitude = 10.0;
 239                         // TODO This factor is arbitrary, do a proper error-propagation analysis
 240                         uint64_t energyUlpToleranceFactor = gridUlpToleranceFactor * 2;
 241                         auto     energyTolerance = relativeToleranceAsPrecisionDependentUlp(
 242                                 energyMagnitude,
 243                                 energyUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 244                                 energyUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 245                         TestReferenceChecker energyChecker(checker);
 246                         energyChecker.setDefaultTolerance(energyTolerance);
 247                         energyChecker.checkReal(energy, "Energy");
 248
 249                         /* Virial */
 250                         double virialMagnitude = 1000.0;
 251                         // TODO This factor is arbitrary, do a proper error-propagation analysis
 252                         uint64_t virialUlpToleranceFactor = energyUlpToleranceFactor * 2;
 253                         auto     virialTolerance = relativeToleranceAsPrecisionDependentUlp(
 254                                 virialMagnitude,
 255                                 virialUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 256                                 virialUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 257                         TestReferenceChecker virialChecker(
 258                                 checker.checkCompound("Matrix", "Virial"));
 259                         virialChecker.setDefaultTolerance(virialTolerance);
 260                         for (int i = 0; i < DIM; i++)
 261                         {
 262                             for (int j = 0; j <= i; j++)
 263                             {
 264                                 std::string valueId = formatString("Cell %d %d", i, j);
 265                                 virialChecker.checkReal(virial[i][j], valueId.c_str());
 266                             }
 267                         }
 268                     }
 269                 }
 270             }
 271         }
 272     }
 273
 274     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 275 };
 276
 277 std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeSolveTest::s_pmeTestHardwareContexts;
 278
 279 /*! \brief Test for PME solving */
 280 TEST_P(PmeSolveTest, ReproducesOutputs)
 281 {
 282     EXPECT_NO_THROW_GMX(runTest());
 283 }
 284
 285 /* Valid input instances */
 286
 287 //! A couple of valid inputs for boxes.
 288 std::vector<Matrix3x3> const c_sampleBoxes{
 289     // normal box
 290     Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
 291     // triclinic box
 292     Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
 293 };
 294
 295 //! A couple of valid inputs for grid sizes
 296 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 28 }, IVec{ 9, 7, 23 } };
 297
 298 //! Moved out from instantiations for readability
 299 const auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
 300 //! Moved out from instantiations for readability
 301 const auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 302
 303 //! 2 sample complex grids - only non-zero values have to be listed
 304 std::vector<SparseComplexGridValuesInput> const c_sampleGrids{
 305     SparseComplexGridValuesInput{
 306             { IVec{ 0, 0, 0 }, t_complex{ 3.5F, 6.7F } },
 307             { IVec{ 7, 0, 0 }, t_complex{ -2.5F, -0.7F } },
 308             { IVec{ 3, 5, 7 }, t_complex{ -0.006F, 1e-8F } },
 309             { IVec{ 3, 1, 2 }, t_complex{ 0.6F, 7.9F } },
 310             { IVec{ 6, 2, 4 }, t_complex{ 30.1F, 2.45F } },
 311     },
 312     SparseComplexGridValuesInput{
 313             { IVec{ 0, 4, 0 }, t_complex{ 0.0F, 0.3F } },
 314             { IVec{ 4, 2, 7 }, t_complex{ 13.76F, -40.0F } },
 315             { IVec{ 0, 6, 7 }, t_complex{ 3.6F, 0.0F } },
 316             { IVec{ 2, 5, 10 }, t_complex{ 3.6F, 10.65F } },
 317     }
 318 };
 319
 320 //! Moved out from instantiations for readability
 321 const auto c_inputGrids = ::testing::ValuesIn(c_sampleGrids);
 322 //! Moved out from instantiations for readability
 323 const auto c_inputEpsilon_r = ::testing::Values(1.2);
 324 //! Moved out from instantiations for readability
 325 const auto c_inputEwaldCoeff_q = ::testing::Values(2.0);
 326 //! Moved out from instantiations for readability
 327 const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
 328 //! Moved out from instantiations for readability
 329 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
 330
 331 //! Instantiation of the PME solving test
 332 INSTANTIATE_TEST_SUITE_P(SaneInput,
 333                          PmeSolveTest,
 334                          ::testing::Combine(c_inputBoxes,
 335                                             c_inputGridSizes,
 336                                             c_inputGrids,
 337                                             c_inputEpsilon_r,
 338                                             c_inputEwaldCoeff_q,
 339                                             c_inputEwaldCoeff_lj,
 340                                             c_inputMethods));
 341
 342 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
 343 INSTANTIATE_TEST_SUITE_P(DifferentEwaldCoeffQ,
 344                          PmeSolveTest,
 345                          ::testing::Combine(c_inputBoxes,
 346                                             c_inputGridSizes,
 347                                             c_inputGrids,
 348                                             c_inputEpsilon_r,
 349                                             ::testing::Values(0.4),
 350                                             c_inputEwaldCoeff_lj,
 351                                             ::testing::Values(PmeSolveAlgorithm::Coulomb)));
 352
 353 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
 354 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
 355 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
 356 INSTANTIATE_TEST_SUITE_P(DifferentEwaldCoeffLJ,
 357                          PmeSolveTest,
 358                          ::testing::Combine(c_inputBoxes,
 359                                             c_inputGridSizes,
 360                                             c_inputGrids,
 361                                             c_inputEpsilon_r,
 362                                             c_inputEwaldCoeff_q,
 363                                             ::testing::Values(2.35),
 364                                             ::testing::Values(PmeSolveAlgorithm::LennardJones)));
 365
 366 //! A few more instances to check that different epsilon_r actually affects results of all solvers
 367 INSTANTIATE_TEST_SUITE_P(DifferentEpsilonR,
 368                          PmeSolveTest,
 369                          ::testing::Combine(c_inputBoxes,
 370                                             c_inputGridSizes,
 371                                             c_inputGrids,
 372                                             testing::Values(1.9),
 373                                             c_inputEwaldCoeff_q,
 374                                             c_inputEwaldCoeff_lj,
 375                                             c_inputMethods));
 376
 377 } // namespace
 378 } // namespace test
 379 } // namespace gmx