src/gromacs/ewald/tests/pmesolvetest.cpp

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   4  * Copyright (c) 2016,2017, by the GROMACS development team, led by
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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             const std::map<CodePath, std::string> modesToTest = {{CodePath::CPU, "CPU"},
 114                                                                  {CodePath::CUDA, "CUDA"}};
 115             for (const auto &mode : modesToTest)
 116             {
 117                 const bool supportedInput = pmeSupportsInputForMode(&inputRec, mode.first);
 118                 if (!supportedInput)
 119                 {
 120                     /* Testing the failure for the unsupported input */
 121                     EXPECT_THROW(pmeInitEmpty(&inputRec, mode.first, nullptr, box, ewaldCoeff_q, ewaldCoeff_lj), NotImplementedError);
 122                     continue;
 123                 }
 124
 125                 std::map<GridOrdering, std::string> gridOrderingsToTest = {{GridOrdering::YZX, "YZX"}};
 126                 if (mode.first == CodePath::CUDA)
 127                 {
 128                     gridOrderingsToTest[GridOrdering::XYZ] = "XYZ";
 129                 }
 130                 const auto contextsToTest = getPmeTestEnv()->getHardwareContexts(mode.first);
 131                 for (const auto &gridOrdering : gridOrderingsToTest)
 132                 {
 133                     for (const auto &context : contextsToTest)
 134                     {
 135                         for (bool computeEnergyAndVirial : {false, true})
 136                         {
 137                             /* Describing the test*/
 138                             SCOPED_TRACE(formatString("Testing solving (%s, %s, %s energy/virial) with %s %sfor PME grid size %d %d %d, Ewald coefficients %g %g",
 139                                                       (method == PmeSolveAlgorithm::LennardJones) ? "Lennard-Jones" : "Coulomb",
 140                                                       gridOrdering.second.c_str(),
 141                                                       computeEnergyAndVirial ? "with" : "without",
 142                                                       mode.second.c_str(),
 143                                                       context.getDescription().c_str(),
 144                                                       gridSize[XX], gridSize[YY], gridSize[ZZ],
 145                                                       ewaldCoeff_q, ewaldCoeff_lj
 146                                                       ));
 147
 148                             /* Running the test */
 149                             PmeSafePointer pmeSafe = pmeInitEmpty(&inputRec, mode.first, context.getDeviceInfo(), box, ewaldCoeff_q, ewaldCoeff_lj);
 150                             pmeSetComplexGrid(pmeSafe.get(), mode.first, gridOrdering.first, nonZeroGridValues);
 151                             const real     cellVolume = box[0] * box[4] * box[8];
 152                             //FIXME - this is box[XX][XX] * box[YY][YY] * box[ZZ][ZZ], should be stored in the PME structure
 153                             pmePerformSolve(pmeSafe.get(), mode.first, method, cellVolume, gridOrdering.first, computeEnergyAndVirial);
 154                             pmeFinalizeTest(pmeSafe.get(), mode.first);
 155
 156                             /* Check the outputs */
 157                             TestReferenceChecker          checker(refData.rootChecker());
 158
 159                             SparseComplexGridValuesOutput nonZeroGridValuesOutput = pmeGetComplexGrid(pmeSafe.get(), mode.first, gridOrdering.first);
 160                             /* Transformed grid */
 161                             TestReferenceChecker          gridValuesChecker(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                             gmx_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 gmx_uint64_t splineModuliDoublePrecisionUlps
 177                                 = getSplineModuliDoublePrecisionUlps(inputRec.pme_order + 1);
 178                             auto               gridTolerance
 179                                 = relativeToleranceAsPrecisionDependentUlp(gridValuesMagnitude,
 180                                                                            gridUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 181                                                                            gridUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 182                             gridValuesChecker.setDefaultTolerance(gridTolerance);
 183
 184                             for (const auto &point : nonZeroGridValuesOutput)
 185                             {
 186                                 // we want an additional safeguard for denormal numbers as they cause an exception in string conversion;
 187                                 // however, using GMX_REAL_MIN causes an "unused item warning" for single precision builds
 188                                 if (fabs(point.second.re) >= GMX_FLOAT_MIN)
 189                                 {
 190                                     gridValuesChecker.checkReal(point.second.re, (point.first + " re").c_str());
 191                                 }
 192                                 if (fabs(point.second.im) >= GMX_FLOAT_MIN)
 193                                 {
 194                                     gridValuesChecker.checkReal(point.second.im, (point.first + " im").c_str());
 195                                 }
 196                             }
 197
 198                             if (computeEnergyAndVirial)
 199                             {
 200                                 // Extract the energy and virial
 201                                 real       energy;
 202                                 Matrix3x3  virial;
 203                                 std::tie(energy, virial) = pmeGetReciprocalEnergyAndVirial(pmeSafe.get(), mode.first, method);
 204
 205                                 // These quantities are computed based on the grid values, so must have
 206                                 // checking relative tolerances at least as large. Virial needs more flops
 207                                 // than energy, so needs a larger tolerance.
 208
 209                                 /* Energy */
 210                                 double       energyMagnitude = 10.0;
 211                                 // TODO This factor is arbitrary, do a proper error-propagation analysis
 212                                 gmx_uint64_t energyUlpToleranceFactor = gridUlpToleranceFactor * 2;
 213                                 auto         energyTolerance
 214                                     = relativeToleranceAsPrecisionDependentUlp(energyMagnitude,
 215                                                                                energyUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 216                                                                                energyUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 217                                 TestReferenceChecker energyChecker(checker);
 218                                 energyChecker.setDefaultTolerance(energyTolerance);
 219                                 energyChecker.checkReal(energy, "Energy");
 220
 221                                 /* Virial */
 222                                 double       virialMagnitude = 1000.0;
 223                                 // TODO This factor is arbitrary, do a proper error-propagation analysis
 224                                 gmx_uint64_t virialUlpToleranceFactor = energyUlpToleranceFactor * 2;
 225                                 auto         virialTolerance
 226                                     = relativeToleranceAsPrecisionDependentUlp(virialMagnitude,
 227                                                                                virialUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 228                                                                                virialUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 229                                 TestReferenceChecker virialChecker(checker.checkCompound("Matrix", "Virial"));
 230                                 virialChecker.setDefaultTolerance(virialTolerance);
 231                                 for (int i = 0; i < DIM; i++)
 232                                 {
 233                                     for (int j = 0; j <= i; j++)
 234                                     {
 235                                         std::string valueId = formatString("Cell %d %d", i, j);
 236                                         virialChecker.checkReal(virial[i * DIM + j], valueId.c_str());
 237                                     }
 238                                 }
 239                             }
 240                         }
 241                     }
 242                 }
 243
 244             }
 245         }
 246 };
 247
 248 /*! \brief Test for PME solving */
 249 TEST_P(PmeSolveTest, ReproducesOutputs)
 250 {
 251     EXPECT_NO_THROW(runTest());
 252 }
 253
 254 /* Valid input instances */
 255
 256 //! A couple of valid inputs for boxes.
 257 static std::vector<Matrix3x3> const c_sampleBoxes
 258 {
 259     // normal box
 260     Matrix3x3 {{
 261                    8.0f, 0.0f, 0.0f,
 262                    0.0f, 3.4f, 0.0f,
 263                    0.0f, 0.0f, 2.0f
 264                }},
 265     // triclinic box
 266     Matrix3x3 {{
 267                    7.0f, 0.0f, 0.0f,
 268                    0.0f, 4.1f, 0.0f,
 269                    3.5f, 2.0f, 12.2f
 270                }},
 271 };
 272
 273 //! A couple of valid inputs for grid sizes
 274 static std::vector<IVec> const c_sampleGridSizes
 275 {
 276     IVec {
 277         16, 12, 28
 278     },
 279     IVec {
 280         9, 7, 23
 281     }
 282 };
 283
 284 //! Moved out from instantiations for readability
 285 const auto c_inputBoxes     = ::testing::ValuesIn(c_sampleBoxes);
 286 //! Moved out from instantiations for readability
 287 const auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 288
 289 //! 2 sample complex grids - only non-zero values have to be listed
 290 static std::vector<SparseComplexGridValuesInput> const c_sampleGrids
 291 {
 292     SparseComplexGridValuesInput {{
 293                                       IVec {
 294                                           0, 0, 0
 295                                       }, t_complex {
 296                                           3.5f, 6.7f
 297                                       }
 298                                   }, {
 299                                       IVec {
 300                                           7, 0, 0
 301                                       }, t_complex {
 302                                           -2.5f, -0.7f
 303                                       }
 304                                   }, {
 305                                       IVec {
 306                                           3, 5, 7
 307                                       }, t_complex {
 308                                           -0.006f, 1e-8f
 309                                       }
 310                                   }, {
 311                                       IVec {
 312                                           3, 1, 2
 313                                       }, t_complex {
 314                                           0.6f, 7.9f
 315                                       }
 316                                   },  {
 317                                       IVec {
 318                                           6, 2, 4
 319                                       }, t_complex {
 320                                           30.1f, 2.45f
 321                                       }
 322                                   }, },
 323     SparseComplexGridValuesInput {{
 324                                       IVec {
 325                                           0, 4, 0
 326                                       }, t_complex {
 327                                           0.0f, 0.3f
 328                                       }
 329                                   }, {
 330                                       IVec {
 331                                           4, 2, 7
 332                                       }, t_complex {
 333                                           13.76f, -40.0f
 334                                       }
 335                                   }, {
 336                                       IVec {
 337                                           0, 6, 7
 338                                       }, t_complex {
 339                                           3.6f, 0.0f
 340                                       }
 341                                   }, {
 342                                       IVec {
 343                                           2, 5, 10
 344                                       }, t_complex {
 345                                           3.6f, 10.65f
 346                                       }
 347                                   }, }
 348 };
 349
 350 //! Moved out from instantiations for readability
 351 const auto c_inputGrids = ::testing::ValuesIn(c_sampleGrids);
 352 //! Moved out from instantiations for readability
 353 const auto c_inputEpsilon_r = ::testing::Values(1.2);
 354 //! Moved out from instantiations for readability
 355 const auto c_inputEwaldCoeff_q = ::testing::Values(2.0);
 356 //! Moved out from instantiations for readability
 357 const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
 358 //! Moved out from instantiations for readability
 359 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
 360
 361 //! Instantiation of the PME solving test
 362 INSTANTIATE_TEST_CASE_P(SaneInput, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 363                                                                     c_inputEpsilon_r, c_inputEwaldCoeff_q, c_inputEwaldCoeff_lj, c_inputMethods));
 364
 365 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
 366 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffQ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 367                                                                                c_inputEpsilon_r, ::testing::Values(0.4), c_inputEwaldCoeff_lj,
 368                                                                                    ::testing::Values(PmeSolveAlgorithm::Coulomb)));
 369
 370 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
 371 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
 372 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
 373 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffLJ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 374                                                                                 c_inputEpsilon_r, c_inputEwaldCoeff_q, ::testing::Values(2.35),
 375                                                                                     ::testing::Values(PmeSolveAlgorithm::LennardJones)));
 376
 377 //! A few more instances to check that different epsilon_r actually affects results of all solvers
 378 INSTANTIATE_TEST_CASE_P(DifferentEpsilonR, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 379                                                                             testing::Values(1.9), c_inputEwaldCoeff_q, c_inputEwaldCoeff_lj,
 380                                                                             c_inputMethods));
 381
 382 }
 383 }
 384 }