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