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         //! Default constructor
  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) = GetParam();
  90
  91             /* Storing the input where it's needed, running the test */
  92             t_inputrec inputRec;
  93             inputRec.nkx         = gridSize[XX];
  94             inputRec.nky         = gridSize[YY];
  95             inputRec.nkz         = gridSize[ZZ];
  96             inputRec.pme_order   = 4;
  97             inputRec.coulombtype = eelPME;
  98             inputRec.epsilon_r   = epsilon_r;
  99             switch (method)
 100             {
 101                 case PmeSolveAlgorithm::Coulomb:
 102                     break;
 103
 104                 case PmeSolveAlgorithm::LennardJones:
 105                     inputRec.vdwtype = evdwPME;
 106                     break;
 107
 108                 default:
 109                     GMX_THROW(InternalError("Unknown PME solver"));
 110             }
 111
 112             TestReferenceData refData;
 113             for (const auto &context : getPmeTestEnv()->getHardwareContexts())
 114             {
 115                 CodePath   codePath       = context->getCodePath();
 116                 const bool supportedInput = pmeSupportsInputForMode(&inputRec, codePath);
 117                 if (!supportedInput)
 118                 {
 119                     /* Testing the failure for the unsupported input */
 120                     EXPECT_THROW(pmeInitEmpty(&inputRec, codePath, nullptr, nullptr, box, ewaldCoeff_q, ewaldCoeff_lj), NotImplementedError);
 121                     continue;
 122                 }
 123
 124                 std::map<GridOrdering, std::string> gridOrderingsToTest = {{GridOrdering::YZX, "YZX"}};
 125                 if (codePath == CodePath::CUDA)
 126                 {
 127                     gridOrderingsToTest[GridOrdering::XYZ] = "XYZ";
 128                 }
 129                 for (const auto &gridOrdering : gridOrderingsToTest)
 130                 {
 131                     for (bool computeEnergyAndVirial : {false, true})
 132                     {
 133                         /* Describing the test*/
 134                         SCOPED_TRACE(formatString("Testing solving (%s, %s, %s energy/virial) with %s %sfor PME grid size %d %d %d, Ewald coefficients %g %g",
 135                                                   (method == PmeSolveAlgorithm::LennardJones) ? "Lennard-Jones" : "Coulomb",
 136                                                   gridOrdering.second.c_str(),
 137                                                   computeEnergyAndVirial ? "with" : "without",
 138                                                   codePathToString(codePath),
 139                                                   context->getDescription().c_str(),
 140                                                   gridSize[XX], gridSize[YY], gridSize[ZZ],
 141                                                   ewaldCoeff_q, ewaldCoeff_lj
 142                                                   ));
 143
 144                         /* Running the test */
 145                         PmeSafePointer pmeSafe = pmeInitEmpty(&inputRec, codePath, context->getDeviceInfo(),
 146                                                               context->getPmeGpuProgram(), 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, computeEnergyAndVirial);
 151                         pmeFinalizeTest(pmeSafe.get(), codePath);
 152
 153                         /* Check the outputs */
 154                         TestReferenceChecker          checker(refData.rootChecker());
 155
 156                         SparseComplexGridValuesOutput nonZeroGridValuesOutput = pmeGetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first);
 157                         /* Transformed grid */
 158                         TestReferenceChecker          gridValuesChecker(checker.checkCompound("NonZeroGridValues", "ComplexSpaceGrid"));
 159
 160                         real gridValuesMagnitude = 1.0;
 161                         for (const auto &point : nonZeroGridValuesOutput)
 162                         {
 163                             gridValuesMagnitude = std::max(std::fabs(point.second.re), gridValuesMagnitude);
 164                             gridValuesMagnitude = std::max(std::fabs(point.second.im), gridValuesMagnitude);
 165                         }
 166                         // Spline moduli participate 3 times in the computation; 2 is an additional factor for SIMD exp() precision
 167                         uint64_t gridUlpToleranceFactor = DIM * 2;
 168                         if (method == PmeSolveAlgorithm::LennardJones)
 169                         {
 170                             // Lennard Jones is more complex and also uses erfc(), relax more
 171                             gridUlpToleranceFactor *= 2;
 172                         }
 173                         const uint64_t     splineModuliDoublePrecisionUlps
 174                             = getSplineModuliDoublePrecisionUlps(inputRec.pme_order + 1);
 175                         auto               gridTolerance
 176                             = relativeToleranceAsPrecisionDependentUlp(gridValuesMagnitude,
 177                                                                        gridUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 178                                                                        gridUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 179                         gridValuesChecker.setDefaultTolerance(gridTolerance);
 180
 181                         for (const auto &point : nonZeroGridValuesOutput)
 182                         {
 183                             // we want an additional safeguard for denormal numbers as they cause an exception in string conversion;
 184                             // however, using GMX_REAL_MIN causes an "unused item warning" for single precision builds
 185                             if (fabs(point.second.re) >= GMX_FLOAT_MIN)
 186                             {
 187                                 gridValuesChecker.checkReal(point.second.re, (point.first + " re").c_str());
 188                             }
 189                             if (fabs(point.second.im) >= GMX_FLOAT_MIN)
 190                             {
 191                                 gridValuesChecker.checkReal(point.second.im, (point.first + " im").c_str());
 192                             }
 193                         }
 194
 195                         if (computeEnergyAndVirial)
 196                         {
 197                             // Extract the energy and virial
 198                             real       energy;
 199                             Matrix3x3  virial;
 200                             std::tie(energy, virial) = pmeGetReciprocalEnergyAndVirial(pmeSafe.get(), codePath, method);
 201
 202                             // These quantities are computed based on the grid values, so must have
 203                             // checking relative tolerances at least as large. Virial needs more flops
 204                             // than energy, so needs a larger tolerance.
 205
 206                             /* Energy */
 207                             double       energyMagnitude = 10.0;
 208                             // TODO This factor is arbitrary, do a proper error-propagation analysis
 209                             uint64_t     energyUlpToleranceFactor = gridUlpToleranceFactor * 2;
 210                             auto         energyTolerance
 211                                 = relativeToleranceAsPrecisionDependentUlp(energyMagnitude,
 212                                                                            energyUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 213                                                                            energyUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 214                             TestReferenceChecker energyChecker(checker);
 215                             energyChecker.setDefaultTolerance(energyTolerance);
 216                             energyChecker.checkReal(energy, "Energy");
 217
 218                             /* Virial */
 219                             double       virialMagnitude = 1000.0;
 220                             // TODO This factor is arbitrary, do a proper error-propagation analysis
 221                             uint64_t     virialUlpToleranceFactor = energyUlpToleranceFactor * 2;
 222                             auto         virialTolerance
 223                                 = relativeToleranceAsPrecisionDependentUlp(virialMagnitude,
 224                                                                            virialUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 225                                                                            virialUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 226                             TestReferenceChecker virialChecker(checker.checkCompound("Matrix", "Virial"));
 227                             virialChecker.setDefaultTolerance(virialTolerance);
 228                             for (int i = 0; i < DIM; i++)
 229                             {
 230                                 for (int j = 0; j <= i; j++)
 231                                 {
 232                                     std::string valueId = formatString("Cell %d %d", i, j);
 233                                     virialChecker.checkReal(virial[i * DIM + j], valueId.c_str());
 234                                 }
 235                             }
 236                         }
 237                     }
 238                 }
 239
 240             }
 241         }
 242 };
 243
 244 /*! \brief Test for PME solving */
 245 TEST_P(PmeSolveTest, ReproducesOutputs)
 246 {
 247     EXPECT_NO_THROW(runTest());
 248 }
 249
 250 /* Valid input instances */
 251
 252 //! A couple of valid inputs for boxes.
 253 std::vector<Matrix3x3> const c_sampleBoxes
 254 {
 255     // normal box
 256     Matrix3x3 {{
 257                    8.0f, 0.0f, 0.0f,
 258                    0.0f, 3.4f, 0.0f,
 259                    0.0f, 0.0f, 2.0f
 260                }},
 261     // triclinic box
 262     Matrix3x3 {{
 263                    7.0f, 0.0f, 0.0f,
 264                    0.0f, 4.1f, 0.0f,
 265                    3.5f, 2.0f, 12.2f
 266                }},
 267 };
 268
 269 //! A couple of valid inputs for grid sizes
 270 std::vector<IVec> const c_sampleGridSizes
 271 {
 272     IVec {
 273         16, 12, 28
 274     },
 275     IVec {
 276         9, 7, 23
 277     }
 278 };
 279
 280 //! Moved out from instantiations for readability
 281 const auto c_inputBoxes     = ::testing::ValuesIn(c_sampleBoxes);
 282 //! Moved out from instantiations for readability
 283 const auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 284
 285 //! 2 sample complex grids - only non-zero values have to be listed
 286 std::vector<SparseComplexGridValuesInput> const c_sampleGrids
 287 {
 288     SparseComplexGridValuesInput {{
 289                                       IVec {
 290                                           0, 0, 0
 291                                       }, t_complex {
 292                                           3.5f, 6.7f
 293                                       }
 294                                   }, {
 295                                       IVec {
 296                                           7, 0, 0
 297                                       }, t_complex {
 298                                           -2.5f, -0.7f
 299                                       }
 300                                   }, {
 301                                       IVec {
 302                                           3, 5, 7
 303                                       }, t_complex {
 304                                           -0.006f, 1e-8f
 305                                       }
 306                                   }, {
 307                                       IVec {
 308                                           3, 1, 2
 309                                       }, t_complex {
 310                                           0.6f, 7.9f
 311                                       }
 312                                   },  {
 313                                       IVec {
 314                                           6, 2, 4
 315                                       }, t_complex {
 316                                           30.1f, 2.45f
 317                                       }
 318                                   }, },
 319     SparseComplexGridValuesInput {{
 320                                       IVec {
 321                                           0, 4, 0
 322                                       }, t_complex {
 323                                           0.0f, 0.3f
 324                                       }
 325                                   }, {
 326                                       IVec {
 327                                           4, 2, 7
 328                                       }, t_complex {
 329                                           13.76f, -40.0f
 330                                       }
 331                                   }, {
 332                                       IVec {
 333                                           0, 6, 7
 334                                       }, t_complex {
 335                                           3.6f, 0.0f
 336                                       }
 337                                   }, {
 338                                       IVec {
 339                                           2, 5, 10
 340                                       }, t_complex {
 341                                           3.6f, 10.65f
 342                                       }
 343                                   }, }
 344 };
 345
 346 //! Moved out from instantiations for readability
 347 const auto c_inputGrids = ::testing::ValuesIn(c_sampleGrids);
 348 //! Moved out from instantiations for readability
 349 const auto c_inputEpsilon_r = ::testing::Values(1.2);
 350 //! Moved out from instantiations for readability
 351 const auto c_inputEwaldCoeff_q = ::testing::Values(2.0);
 352 //! Moved out from instantiations for readability
 353 const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
 354 //! Moved out from instantiations for readability
 355 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
 356
 357 //! Instantiation of the PME solving test
 358 INSTANTIATE_TEST_CASE_P(SaneInput, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 359                                                                     c_inputEpsilon_r, c_inputEwaldCoeff_q, c_inputEwaldCoeff_lj, c_inputMethods));
 360
 361 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
 362 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffQ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 363                                                                                c_inputEpsilon_r, ::testing::Values(0.4), c_inputEwaldCoeff_lj,
 364                                                                                    ::testing::Values(PmeSolveAlgorithm::Coulomb)));
 365
 366 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
 367 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
 368 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
 369 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffLJ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 370                                                                                 c_inputEpsilon_r, c_inputEwaldCoeff_q, ::testing::Values(2.35),
 371                                                                                     ::testing::Values(PmeSolveAlgorithm::LennardJones)));
 372
 373 //! A few more instances to check that different epsilon_r actually affects results of all solvers
 374 INSTANTIATE_TEST_CASE_P(DifferentEpsilonR, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 375                                                                             testing::Values(1.9), c_inputEwaldCoeff_q, c_inputEwaldCoeff_lj,
 376                                                                             c_inputMethods));
 377
 378 }
 379 }
 380 }