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/testasserts.h"
  54
  55 #include "pmetestcommon.h"
  56 #include "testhardwarecontexts.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     //! The test
  79     void runTest()
  80     {
  81         /* Getting the input */
  82         Matrix3x3                    box;
  83         IVec                         gridSize;
  84         SparseComplexGridValuesInput nonZeroGridValues;
  85         double                       epsilon_r;
  86         double                       ewaldCoeff_q;
  87         double                       ewaldCoeff_lj;
  88         PmeSolveAlgorithm            method;
  89         std::tie(box, gridSize, nonZeroGridValues, epsilon_r, ewaldCoeff_q, ewaldCoeff_lj, method) =
  90                 GetParam();
  91
  92         /* Storing the input where it's needed, running the test */
  93         t_inputrec inputRec;
  94         inputRec.nkx         = gridSize[XX];
  95         inputRec.nky         = gridSize[YY];
  96         inputRec.nkz         = gridSize[ZZ];
  97         inputRec.pme_order   = 4;
  98         inputRec.coulombtype = eelPME;
  99         inputRec.epsilon_r   = epsilon_r;
 100         switch (method)
 101         {
 102             case PmeSolveAlgorithm::Coulomb: break;
 103
 104             case PmeSolveAlgorithm::LennardJones: inputRec.vdwtype = evdwPME; break;
 105
 106             default: GMX_THROW(InternalError("Unknown PME solver"));
 107         }
 108
 109         TestReferenceData refData;
 110         for (const auto& context : getPmeTestEnv()->getHardwareContexts())
 111         {
 112             CodePath   codePath = context->codePath();
 113             const bool supportedInput =
 114                     pmeSupportsInputForMode(*getPmeTestEnv()->hwinfo(), &inputRec, codePath);
 115             if (!supportedInput)
 116             {
 117                 /* Testing the failure for the unsupported input */
 118                 EXPECT_THROW_GMX(pmeInitEmpty(&inputRec, codePath, nullptr, nullptr, nullptr, box,
 119                                               ewaldCoeff_q, ewaldCoeff_lj),
 120                                  NotImplementedError);
 121                 continue;
 122             }
 123
 124             std::map<GridOrdering, std::string> gridOrderingsToTest = { { GridOrdering::YZX,
 125                                                                           "YZX" } };
 126             if (codePath == CodePath::GPU)
 127             {
 128                 gridOrderingsToTest[GridOrdering::XYZ] = "XYZ";
 129             }
 130             for (const auto& gridOrdering : gridOrderingsToTest)
 131             {
 132                 for (bool computeEnergyAndVirial : { false, true })
 133                 {
 134                     /* Describing the test*/
 135                     SCOPED_TRACE(formatString(
 136                             "Testing solving (%s, %s, %s energy/virial) with %s %sfor PME grid "
 137                             "size %d %d %d, Ewald coefficients %g %g",
 138                             (method == PmeSolveAlgorithm::LennardJones) ? "Lennard-Jones" : "Coulomb",
 139                             gridOrdering.second.c_str(), computeEnergyAndVirial ? "with" : "without",
 140                             codePathToString(codePath), context->description().c_str(),
 141                             gridSize[XX], gridSize[YY], gridSize[ZZ], ewaldCoeff_q, ewaldCoeff_lj));
 142
 143                     /* Running the test */
 144                     PmeSafePointer pmeSafe = pmeInitEmpty(
 145                             &inputRec, codePath, context->deviceContext(), context->deviceStream(),
 146                             context->pmeGpuProgram(), box, ewaldCoeff_q, ewaldCoeff_lj);
 147                     pmeSetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first, nonZeroGridValues);
 148                     const real cellVolume = box[0] * box[4] * box[8];
 149                     // FIXME - this is box[XX][XX] * box[YY][YY] * box[ZZ][ZZ], should be stored in the PME structure
 150                     pmePerformSolve(pmeSafe.get(), codePath, method, cellVolume, gridOrdering.first,
 151                                     computeEnergyAndVirial);
 152                     pmeFinalizeTest(pmeSafe.get(), codePath);
 153
 154                     /* Check the outputs */
 155                     TestReferenceChecker checker(refData.rootChecker());
 156
 157                     SparseComplexGridValuesOutput nonZeroGridValuesOutput =
 158                             pmeGetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first);
 159                     /* Transformed grid */
 160                     TestReferenceChecker gridValuesChecker(
 161                             checker.checkCompound("NonZeroGridValues", "ComplexSpaceGrid"));
 162
 163                     real gridValuesMagnitude = 1.0;
 164                     for (const auto& point : nonZeroGridValuesOutput)
 165                     {
 166                         gridValuesMagnitude = std::max(std::fabs(point.second.re), gridValuesMagnitude);
 167                         gridValuesMagnitude = std::max(std::fabs(point.second.im), gridValuesMagnitude);
 168                     }
 169                     // Spline moduli participate 3 times in the computation; 2 is an additional factor for SIMD exp() precision
 170                     uint64_t gridUlpToleranceFactor = DIM * 2;
 171                     if (method == PmeSolveAlgorithm::LennardJones)
 172                     {
 173                         // Lennard Jones is more complex and also uses erfc(), relax more
 174                         gridUlpToleranceFactor *= 2;
 175                     }
 176                     const uint64_t splineModuliDoublePrecisionUlps =
 177                             getSplineModuliDoublePrecisionUlps(inputRec.pme_order + 1);
 178                     auto gridTolerance = relativeToleranceAsPrecisionDependentUlp(
 179                             gridValuesMagnitude, gridUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 180                             gridUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 181                     gridValuesChecker.setDefaultTolerance(gridTolerance);
 182
 183                     for (const auto& point : nonZeroGridValuesOutput)
 184                     {
 185                         // we want an additional safeguard for denormal numbers as they cause an exception in string conversion;
 186                         // however, using GMX_REAL_MIN causes an "unused item warning" for single precision builds
 187                         if (fabs(point.second.re) >= GMX_FLOAT_MIN)
 188                         {
 189                             gridValuesChecker.checkReal(point.second.re, (point.first + " re").c_str());
 190                         }
 191                         if (fabs(point.second.im) >= GMX_FLOAT_MIN)
 192                         {
 193                             gridValuesChecker.checkReal(point.second.im, (point.first + " im").c_str());
 194                         }
 195                     }
 196
 197                     if (computeEnergyAndVirial)
 198                     {
 199                         // Extract the energy and virial
 200                         const auto output =
 201                                 pmeGetReciprocalEnergyAndVirial(pmeSafe.get(), codePath, method);
 202                         const auto& energy = (method == PmeSolveAlgorithm::Coulomb)
 203                                                      ? output.coulombEnergy_
 204                                                      : output.lennardJonesEnergy_;
 205                         const auto& virial = (method == PmeSolveAlgorithm::Coulomb)
 206                                                      ? output.coulombVirial_
 207                                                      : output.lennardJonesVirial_;
 208
 209                         // These quantities are computed based on the grid values, so must have
 210                         // checking relative tolerances at least as large. Virial needs more flops
 211                         // than energy, so needs a larger tolerance.
 212
 213                         /* Energy */
 214                         double energyMagnitude = 10.0;
 215                         // TODO This factor is arbitrary, do a proper error-propagation analysis
 216                         uint64_t energyUlpToleranceFactor = gridUlpToleranceFactor * 2;
 217                         auto     energyTolerance = relativeToleranceAsPrecisionDependentUlp(
 218                                 energyMagnitude, energyUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 219                                 energyUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 220                         TestReferenceChecker energyChecker(checker);
 221                         energyChecker.setDefaultTolerance(energyTolerance);
 222                         energyChecker.checkReal(energy, "Energy");
 223
 224                         /* Virial */
 225                         double virialMagnitude = 1000.0;
 226                         // TODO This factor is arbitrary, do a proper error-propagation analysis
 227                         uint64_t virialUlpToleranceFactor = energyUlpToleranceFactor * 2;
 228                         auto     virialTolerance = relativeToleranceAsPrecisionDependentUlp(
 229                                 virialMagnitude, virialUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 230                                 virialUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 231                         TestReferenceChecker virialChecker(
 232                                 checker.checkCompound("Matrix", "Virial"));
 233                         virialChecker.setDefaultTolerance(virialTolerance);
 234                         for (int i = 0; i < DIM; i++)
 235                         {
 236                             for (int j = 0; j <= i; j++)
 237                             {
 238                                 std::string valueId = formatString("Cell %d %d", i, j);
 239                                 virialChecker.checkReal(virial[i][j], valueId.c_str());
 240                             }
 241                         }
 242                     }
 243                 }
 244             }
 245         }
 246     }
 247 };
 248
 249 /*! \brief Test for PME solving */
 250 TEST_P(PmeSolveTest, ReproducesOutputs)
 251 {
 252     EXPECT_NO_THROW_GMX(runTest());
 253 }
 254
 255 /* Valid input instances */
 256
 257 //! A couple of valid inputs for boxes.
 258 std::vector<Matrix3x3> const c_sampleBoxes{
 259     // normal box
 260     Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
 261     // triclinic box
 262     Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
 263 };
 264
 265 //! A couple of valid inputs for grid sizes
 266 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 28 }, IVec{ 9, 7, 23 } };
 267
 268 //! Moved out from instantiations for readability
 269 const auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
 270 //! Moved out from instantiations for readability
 271 const auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 272
 273 //! 2 sample complex grids - only non-zero values have to be listed
 274 std::vector<SparseComplexGridValuesInput> const c_sampleGrids{
 275     SparseComplexGridValuesInput{
 276             { IVec{ 0, 0, 0 }, t_complex{ 3.5F, 6.7F } },
 277             { IVec{ 7, 0, 0 }, t_complex{ -2.5F, -0.7F } },
 278             { IVec{ 3, 5, 7 }, t_complex{ -0.006F, 1e-8F } },
 279             { IVec{ 3, 1, 2 }, t_complex{ 0.6F, 7.9F } },
 280             { IVec{ 6, 2, 4 }, t_complex{ 30.1F, 2.45F } },
 281     },
 282     SparseComplexGridValuesInput{
 283             { IVec{ 0, 4, 0 }, t_complex{ 0.0F, 0.3F } },
 284             { IVec{ 4, 2, 7 }, t_complex{ 13.76F, -40.0F } },
 285             { IVec{ 0, 6, 7 }, t_complex{ 3.6F, 0.0F } },
 286             { IVec{ 2, 5, 10 }, t_complex{ 3.6F, 10.65F } },
 287     }
 288 };
 289
 290 //! Moved out from instantiations for readability
 291 const auto c_inputGrids = ::testing::ValuesIn(c_sampleGrids);
 292 //! Moved out from instantiations for readability
 293 const auto c_inputEpsilon_r = ::testing::Values(1.2);
 294 //! Moved out from instantiations for readability
 295 const auto c_inputEwaldCoeff_q = ::testing::Values(2.0);
 296 //! Moved out from instantiations for readability
 297 const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
 298 //! Moved out from instantiations for readability
 299 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
 300
 301 //! Instantiation of the PME solving test
 302 INSTANTIATE_TEST_CASE_P(SaneInput,
 303                         PmeSolveTest,
 304                         ::testing::Combine(c_inputBoxes,
 305                                            c_inputGridSizes,
 306                                            c_inputGrids,
 307                                            c_inputEpsilon_r,
 308                                            c_inputEwaldCoeff_q,
 309                                            c_inputEwaldCoeff_lj,
 310                                            c_inputMethods));
 311
 312 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
 313 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffQ,
 314                         PmeSolveTest,
 315                         ::testing::Combine(c_inputBoxes,
 316                                            c_inputGridSizes,
 317                                            c_inputGrids,
 318                                            c_inputEpsilon_r,
 319                                            ::testing::Values(0.4),
 320                                            c_inputEwaldCoeff_lj,
 321                                            ::testing::Values(PmeSolveAlgorithm::Coulomb)));
 322
 323 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
 324 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
 325 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
 326 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffLJ,
 327                         PmeSolveTest,
 328                         ::testing::Combine(c_inputBoxes,
 329                                            c_inputGridSizes,
 330                                            c_inputGrids,
 331                                            c_inputEpsilon_r,
 332                                            c_inputEwaldCoeff_q,
 333                                            ::testing::Values(2.35),
 334                                            ::testing::Values(PmeSolveAlgorithm::LennardJones)));
 335
 336 //! A few more instances to check that different epsilon_r actually affects results of all solvers
 337 INSTANTIATE_TEST_CASE_P(DifferentEpsilonR,
 338                         PmeSolveTest,
 339                         ::testing::Combine(c_inputBoxes,
 340                                            c_inputGridSizes,
 341                                            c_inputGrids,
 342                                            testing::Values(1.9),
 343                                            c_inputEwaldCoeff_q,
 344                                            c_inputEwaldCoeff_lj,
 345                                            c_inputMethods));
 346
 347 } // namespace
 348 } // namespace test
 349 } // namespace gmx