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
  57 namespace gmx
  58 {
  59 namespace test
  60 {
  61 namespace
  62 {
  63 /*! \brief Convenience typedef of the test input parameters - unit cell box, complex grid dimensions, complex grid values,
  64  * electrostatic constant epsilon_r, Ewald splitting parameters ewaldcoeff_q and ewaldcoeff_lj, solver type
  65  * Output: transformed local grid (Fourier space); optionally reciprocal energy and virial matrix.
  66  * TODO:
  67  * Implement and test Lorentz-Berthelot
  68  */
  69 typedef std::tuple<Matrix3x3, IVec, SparseComplexGridValuesInput, double, double, double, PmeSolveAlgorithm> SolveInputParameters;
  70
  71 //! Test fixture
  72 class PmeSolveTest : public ::testing::TestWithParam<SolveInputParameters>
  73 {
  74     public:
  75         PmeSolveTest() = default;
  76
  77         //! The test
  78         void runTest()
  79         {
  80             /* Getting the input */
  81             Matrix3x3                      box;
  82             IVec                           gridSize;
  83             SparseComplexGridValuesInput   nonZeroGridValues;
  84             double                         epsilon_r;
  85             double                         ewaldCoeff_q;
  86             double                         ewaldCoeff_lj;
  87             PmeSolveAlgorithm              method;
  88             std::tie(box, gridSize, nonZeroGridValues, epsilon_r, ewaldCoeff_q, ewaldCoeff_lj, method) = GetParam();
  89
  90             /* Storing the input where it's needed, running the test */
  91             t_inputrec inputRec;
  92             inputRec.nkx         = gridSize[XX];
  93             inputRec.nky         = gridSize[YY];
  94             inputRec.nkz         = gridSize[ZZ];
  95             inputRec.pme_order   = 4;
  96             inputRec.coulombtype = eelPME;
  97             inputRec.epsilon_r   = epsilon_r;
  98             switch (method)
  99             {
 100                 case PmeSolveAlgorithm::Coulomb:
 101                     break;
 102
 103                 case PmeSolveAlgorithm::LennardJones:
 104                     inputRec.vdwtype = evdwPME;
 105                     break;
 106
 107                 default:
 108                     GMX_THROW(InternalError("Unknown PME solver"));
 109             }
 110
 111             TestReferenceData refData;
 112             for (const auto &context : getPmeTestEnv()->getHardwareContexts())
 113             {
 114                 CodePath   codePath       = context->getCodePath();
 115                 const bool supportedInput = pmeSupportsInputForMode(*getPmeTestEnv()->hwinfo(), &inputRec, codePath);
 116                 if (!supportedInput)
 117                 {
 118                     /* Testing the failure for the unsupported input */
 119                     EXPECT_THROW(pmeInitEmpty(&inputRec, codePath, nullptr, nullptr, box, ewaldCoeff_q, ewaldCoeff_lj), NotImplementedError);
 120                     continue;
 121                 }
 122
 123                 std::map<GridOrdering, std::string> gridOrderingsToTest = {{GridOrdering::YZX, "YZX"}};
 124                 if (codePath == CodePath::GPU)
 125                 {
 126                     gridOrderingsToTest[GridOrdering::XYZ] = "XYZ";
 127                 }
 128                 for (const auto &gridOrdering : gridOrderingsToTest)
 129                 {
 130                     for (bool computeEnergyAndVirial : {false, true})
 131                     {
 132                         /* Describing the test*/
 133                         SCOPED_TRACE(formatString("Testing solving (%s, %s, %s energy/virial) with %s %sfor PME grid size %d %d %d, Ewald coefficients %g %g",
 134                                                   (method == PmeSolveAlgorithm::LennardJones) ? "Lennard-Jones" : "Coulomb",
 135                                                   gridOrdering.second.c_str(),
 136                                                   computeEnergyAndVirial ? "with" : "without",
 137                                                   codePathToString(codePath),
 138                                                   context->getDescription().c_str(),
 139                                                   gridSize[XX], gridSize[YY], gridSize[ZZ],
 140                                                   ewaldCoeff_q, ewaldCoeff_lj
 141                                                   ));
 142
 143                         /* Running the test */
 144                         PmeSafePointer pmeSafe = pmeInitEmpty(&inputRec, codePath, context->getDeviceInfo(),
 145                                                               context->getPmeGpuProgram(), box, ewaldCoeff_q, ewaldCoeff_lj);
 146                         pmeSetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first, nonZeroGridValues);
 147                         const real     cellVolume = box[0] * box[4] * box[8];
 148                         //FIXME - this is box[XX][XX] * box[YY][YY] * box[ZZ][ZZ], should be stored in the PME structure
 149                         pmePerformSolve(pmeSafe.get(), codePath, method, cellVolume, gridOrdering.first, computeEnergyAndVirial);
 150                         pmeFinalizeTest(pmeSafe.get(), codePath);
 151
 152                         /* Check the outputs */
 153                         TestReferenceChecker          checker(refData.rootChecker());
 154
 155                         SparseComplexGridValuesOutput nonZeroGridValuesOutput = pmeGetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first);
 156                         /* Transformed grid */
 157                         TestReferenceChecker          gridValuesChecker(checker.checkCompound("NonZeroGridValues", "ComplexSpaceGrid"));
 158
 159                         real gridValuesMagnitude = 1.0;
 160                         for (const auto &point : nonZeroGridValuesOutput)
 161                         {
 162                             gridValuesMagnitude = std::max(std::fabs(point.second.re), gridValuesMagnitude);
 163                             gridValuesMagnitude = std::max(std::fabs(point.second.im), gridValuesMagnitude);
 164                         }
 165                         // Spline moduli participate 3 times in the computation; 2 is an additional factor for SIMD exp() precision
 166                         uint64_t gridUlpToleranceFactor = DIM * 2;
 167                         if (method == PmeSolveAlgorithm::LennardJones)
 168                         {
 169                             // Lennard Jones is more complex and also uses erfc(), relax more
 170                             gridUlpToleranceFactor *= 2;
 171                         }
 172                         const uint64_t     splineModuliDoublePrecisionUlps
 173                             = getSplineModuliDoublePrecisionUlps(inputRec.pme_order + 1);
 174                         auto               gridTolerance
 175                             = relativeToleranceAsPrecisionDependentUlp(gridValuesMagnitude,
 176                                                                        gridUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 177                                                                        gridUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 178                         gridValuesChecker.setDefaultTolerance(gridTolerance);
 179
 180                         for (const auto &point : nonZeroGridValuesOutput)
 181                         {
 182                             // we want an additional safeguard for denormal numbers as they cause an exception in string conversion;
 183                             // however, using GMX_REAL_MIN causes an "unused item warning" for single precision builds
 184                             if (fabs(point.second.re) >= GMX_FLOAT_MIN)
 185                             {
 186                                 gridValuesChecker.checkReal(point.second.re, (point.first + " re").c_str());
 187                             }
 188                             if (fabs(point.second.im) >= GMX_FLOAT_MIN)
 189                             {
 190                                 gridValuesChecker.checkReal(point.second.im, (point.first + " im").c_str());
 191                             }
 192                         }
 193
 194                         if (computeEnergyAndVirial)
 195                         {
 196                             // Extract the energy and virial
 197                             const auto  output          = pmeGetReciprocalEnergyAndVirial(pmeSafe.get(), codePath, method);
 198                             const auto &energy          = (method == PmeSolveAlgorithm::Coulomb) ? output.coulombEnergy_ : output.lennardJonesEnergy_;
 199                             const auto &virial          = (method == PmeSolveAlgorithm::Coulomb) ? output.coulombVirial_ : output.lennardJonesVirial_;
 200
 201                             // These quantities are computed based on the grid values, so must have
 202                             // checking relative tolerances at least as large. Virial needs more flops
 203                             // than energy, so needs a larger tolerance.
 204
 205                             /* Energy */
 206                             double       energyMagnitude = 10.0;
 207                             // TODO This factor is arbitrary, do a proper error-propagation analysis
 208                             uint64_t     energyUlpToleranceFactor = gridUlpToleranceFactor * 2;
 209                             auto         energyTolerance
 210                                 = relativeToleranceAsPrecisionDependentUlp(energyMagnitude,
 211                                                                            energyUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 212                                                                            energyUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 213                             TestReferenceChecker energyChecker(checker);
 214                             energyChecker.setDefaultTolerance(energyTolerance);
 215                             energyChecker.checkReal(energy, "Energy");
 216
 217                             /* Virial */
 218                             double       virialMagnitude = 1000.0;
 219                             // TODO This factor is arbitrary, do a proper error-propagation analysis
 220                             uint64_t     virialUlpToleranceFactor = energyUlpToleranceFactor * 2;
 221                             auto         virialTolerance
 222                                 = relativeToleranceAsPrecisionDependentUlp(virialMagnitude,
 223                                                                            virialUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 224                                                                            virialUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 225                             TestReferenceChecker virialChecker(checker.checkCompound("Matrix", "Virial"));
 226                             virialChecker.setDefaultTolerance(virialTolerance);
 227                             for (int i = 0; i < DIM; i++)
 228                             {
 229                                 for (int j = 0; j <= i; j++)
 230                                 {
 231                                     std::string valueId = formatString("Cell %d %d", i, j);
 232                                     virialChecker.checkReal(virial[i][j], valueId.c_str());
 233                                 }
 234                             }
 235                         }
 236                     }
 237                 }
 238
 239             }
 240         }
 241 };
 242
 243 /*! \brief Test for PME solving */
 244 TEST_P(PmeSolveTest, ReproducesOutputs)
 245 {
 246     EXPECT_NO_THROW(runTest());
 247 }
 248
 249 /* Valid input instances */
 250
 251 //! A couple of valid inputs for boxes.
 252 std::vector<Matrix3x3> const c_sampleBoxes
 253 {
 254     // normal box
 255     Matrix3x3 {{
 256                    8.0f, 0.0f, 0.0f,
 257                    0.0f, 3.4f, 0.0f,
 258                    0.0f, 0.0f, 2.0f
 259                }},
 260     // triclinic box
 261     Matrix3x3 {{
 262                    7.0f, 0.0f, 0.0f,
 263                    0.0f, 4.1f, 0.0f,
 264                    3.5f, 2.0f, 12.2f
 265                }},
 266 };
 267
 268 //! A couple of valid inputs for grid sizes
 269 std::vector<IVec> const c_sampleGridSizes
 270 {
 271     IVec {
 272         16, 12, 28
 273     },
 274     IVec {
 275         9, 7, 23
 276     }
 277 };
 278
 279 //! Moved out from instantiations for readability
 280 const auto c_inputBoxes     = ::testing::ValuesIn(c_sampleBoxes);
 281 //! Moved out from instantiations for readability
 282 const auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 283
 284 //! 2 sample complex grids - only non-zero values have to be listed
 285 std::vector<SparseComplexGridValuesInput> const c_sampleGrids
 286 {
 287     SparseComplexGridValuesInput {{
 288                                       IVec {
 289                                           0, 0, 0
 290                                       }, t_complex {
 291                                           3.5f, 6.7f
 292                                       }
 293                                   }, {
 294                                       IVec {
 295                                           7, 0, 0
 296                                       }, t_complex {
 297                                           -2.5f, -0.7f
 298                                       }
 299                                   }, {
 300                                       IVec {
 301                                           3, 5, 7
 302                                       }, t_complex {
 303                                           -0.006f, 1e-8f
 304                                       }
 305                                   }, {
 306                                       IVec {
 307                                           3, 1, 2
 308                                       }, t_complex {
 309                                           0.6f, 7.9f
 310                                       }
 311                                   },  {
 312                                       IVec {
 313                                           6, 2, 4
 314                                       }, t_complex {
 315                                           30.1f, 2.45f
 316                                       }
 317                                   }, },
 318     SparseComplexGridValuesInput {{
 319                                       IVec {
 320                                           0, 4, 0
 321                                       }, t_complex {
 322                                           0.0f, 0.3f
 323                                       }
 324                                   }, {
 325                                       IVec {
 326                                           4, 2, 7
 327                                       }, t_complex {
 328                                           13.76f, -40.0f
 329                                       }
 330                                   }, {
 331                                       IVec {
 332                                           0, 6, 7
 333                                       }, t_complex {
 334                                           3.6f, 0.0f
 335                                       }
 336                                   }, {
 337                                       IVec {
 338                                           2, 5, 10
 339                                       }, t_complex {
 340                                           3.6f, 10.65f
 341                                       }
 342                                   }, }
 343 };
 344
 345 //! Moved out from instantiations for readability
 346 const auto c_inputGrids = ::testing::ValuesIn(c_sampleGrids);
 347 //! Moved out from instantiations for readability
 348 const auto c_inputEpsilon_r = ::testing::Values(1.2);
 349 //! Moved out from instantiations for readability
 350 const auto c_inputEwaldCoeff_q = ::testing::Values(2.0);
 351 //! Moved out from instantiations for readability
 352 const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
 353 //! Moved out from instantiations for readability
 354 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
 355
 356 //! Instantiation of the PME solving test
 357 INSTANTIATE_TEST_CASE_P(SaneInput, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 358                                                                     c_inputEpsilon_r, c_inputEwaldCoeff_q, c_inputEwaldCoeff_lj, c_inputMethods));
 359
 360 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
 361 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffQ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 362                                                                                c_inputEpsilon_r, ::testing::Values(0.4), c_inputEwaldCoeff_lj,
 363                                                                                    ::testing::Values(PmeSolveAlgorithm::Coulomb)));
 364
 365 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
 366 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
 367 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
 368 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffLJ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 369                                                                                 c_inputEpsilon_r, c_inputEwaldCoeff_q, ::testing::Values(2.35),
 370                                                                                     ::testing::Values(PmeSolveAlgorithm::LennardJones)));
 371
 372 //! A few more instances to check that different epsilon_r actually affects results of all solvers
 373 INSTANTIATE_TEST_CASE_P(DifferentEpsilonR, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 374                                                                             testing::Values(1.9), c_inputEwaldCoeff_q, c_inputEwaldCoeff_lj,
 375                                                                             c_inputMethods));
 376
 377 }  // namespace
 378 }  // namespace test
 379 }  // namespace gmx