src/gromacs/ewald/tests/pmesplinespreadtest.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 spline computation and charge spreading 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
  64 //! PME spline and spread code path being tested
  65 enum class PmeSplineAndSpreadOptions
  66 {
  67     SplineOnly,
  68     SpreadOnly,
  69     SplineAndSpreadUnified
  70 };
  71
  72 /*! \brief Convenience typedef of input parameters - unit cell box, PME interpolation order, grid dimensions,
  73  * particle coordinates, particle charges
  74  * TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD
  75  */
  76 typedef std::tuple<Matrix3x3, int, IVec, CoordinatesVector, ChargesVector> SplineAndSpreadInputParameters;
  77
  78 /*! \brief Test fixture for testing both atom spline parameter computation and charge spreading.
  79  * These 2 stages of PME are tightly coupled in the code.
  80  */
  81 class PmeSplineAndSpreadTest : public ::testing::TestWithParam<SplineAndSpreadInputParameters>
  82 {
  83     public:
  84         //! Default constructor
  85         PmeSplineAndSpreadTest() = default;
  86         //! The test
  87         void runTest()
  88         {
  89             /* Getting the input */
  90             Matrix3x3               box;
  91             int                     pmeOrder;
  92             IVec                    gridSize;
  93             CoordinatesVector       coordinates;
  94             ChargesVector           charges;
  95
  96             std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
  97             const size_t atomCount = coordinates.size();
  98
  99             /* Storing the input where it's needed */
 100             t_inputrec inputRec;
 101             inputRec.nkx         = gridSize[XX];
 102             inputRec.nky         = gridSize[YY];
 103             inputRec.nkz         = gridSize[ZZ];
 104             inputRec.pme_order   = pmeOrder;
 105             inputRec.coulombtype = eelPME;
 106
 107             TestReferenceData                                      refData;
 108
 109             const std::map<CodePath, std::string>                  modesToTest   = {{CodePath::CPU, "CPU"}};
 110             const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {{PmeSplineAndSpreadOptions::SplineAndSpreadUnified, "spline computation and charge spreading (fused)"},
 111                                                                                     {PmeSplineAndSpreadOptions::SplineOnly, "spline computation"},
 112                                                                                     {PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading"}};
 113             for (const auto &mode : modesToTest)
 114             {
 115                 for (const auto &option : optionsToTest)
 116                 {
 117                     /* Describing the test uniquely in case it fails */
 118
 119                     SCOPED_TRACE(formatString("Testing %s with %s for PME grid size %d %d %d"
 120                                               ", order %d, %zu atoms",
 121                                               option.second.c_str(), mode.second.c_str(),
 122                                               gridSize[XX], gridSize[YY], gridSize[ZZ],
 123                                               pmeOrder,
 124                                               atomCount));
 125
 126                     /* Running the test */
 127
 128                     PmeSafePointer pmeSafe = pmeInitWithAtoms(&inputRec, coordinates, charges, box);
 129
 130                     const bool     computeSplines = (option.first == PmeSplineAndSpreadOptions::SplineOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 131                     const bool     spreadCharges  = (option.first == PmeSplineAndSpreadOptions::SpreadOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 132
 133                     if (!computeSplines)
 134                     {
 135                         // Here we should set up the results of the spline computation so that the spread can run.
 136                         // What is lazy and works is running the separate spline so that it will set it up for us:
 137                         pmePerformSplineAndSpread(pmeSafe.get(), mode.first, true, false);
 138                         // We know that it is tested in another iteration.
 139                         // TODO: Clean alternative: read and set the reference gridline indices, spline params
 140                     }
 141
 142                     pmePerformSplineAndSpread(pmeSafe.get(), mode.first, computeSplines, spreadCharges);
 143
 144                     /* Outputs correctness check */
 145                     /* All tolerances were picked empirically for single precision on CPU */
 146
 147                     TestReferenceChecker rootChecker(refData.rootChecker());
 148
 149                     const auto           maxGridSize              = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
 150                     const auto           ulpToleranceSplineValues = 2 * (pmeOrder - 2) * maxGridSize;
 151                     /* 2 is empiric, the rest follows from the amount of operations */
 152
 153                     if (computeSplines)
 154                     {
 155                         const char *dimString[] = { "X", "Y", "Z" };
 156
 157                         /* Spline values */
 158                         SCOPED_TRACE(formatString("Testing spline values with tolerance of %ld", ulpToleranceSplineValues));
 159                         TestReferenceChecker splineValuesChecker(rootChecker.checkCompound("Splines", "Values"));
 160                         splineValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
 161                         for (int i = 0; i < DIM; i++)
 162                         {
 163                             auto splineValuesDim = pmeGetSplineData(pmeSafe.get(), mode.first, PmeSplineDataType::Values, i);
 164                             splineValuesChecker.checkSequence(splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
 165                         }
 166
 167                         /* Spline derivatives */
 168                         const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
 169                         /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
 170                         SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %ld", ulpToleranceSplineDerivatives));
 171                         TestReferenceChecker splineDerivativesChecker(rootChecker.checkCompound("Splines", "Derivatives"));
 172                         splineDerivativesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
 173                         for (int i = 0; i < DIM; i++)
 174                         {
 175                             auto splineDerivativesDim = pmeGetSplineData(pmeSafe.get(), mode.first, PmeSplineDataType::Derivatives, i);
 176                             splineDerivativesChecker.checkSequence(splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
 177                         }
 178
 179                         /* Particle gridline indices */
 180                         auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), mode.first);
 181                         rootChecker.checkSequence(gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
 182                     }
 183
 184                     if (spreadCharges)
 185                     {
 186                         /* The wrapped grid */
 187                         SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), mode.first);
 188                         TestReferenceChecker       gridValuesChecker(rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
 189                         const auto                 ulpToleranceGrid = 2 * ulpToleranceSplineValues * (int)(ceil(sqrt(atomCount)));
 190                         /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
 191                         SCOPED_TRACE(formatString("Testing grid values with tolerance of %ld", ulpToleranceGrid));
 192                         gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 193                         for (const auto &point : nonZeroGridValues)
 194                         {
 195                             gridValuesChecker.checkReal(point.second, point.first.c_str());
 196                         }
 197                     }
 198                 }
 199             }
 200         }
 201 };
 202
 203
 204 /*! \brief Test for PME B-spline moduli computation */
 205 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
 206 {
 207     EXPECT_NO_THROW(runTest());
 208 }
 209
 210 /* Valid input instances */
 211
 212 //! A couple of valid inputs for boxes.
 213 static std::vector<Matrix3x3> const sampleBoxes
 214 {
 215     // normal box
 216     Matrix3x3 {{
 217                    8.0f, 0.0f, 0.0f,
 218                    0.0f, 3.4f, 0.0f,
 219                    0.0f, 0.0f, 2.0f
 220                }},
 221     // triclinic box
 222     Matrix3x3 {{
 223                    7.0f, 0.0f, 0.0f,
 224                    0.0f, 4.1f, 0.0f,
 225                    3.5f, 2.0f, 12.2f
 226                }},
 227 };
 228
 229 //! A couple of valid inputs for grid sizes.
 230 static std::vector<IVec> const sampleGridSizes
 231 {
 232     IVec {
 233         16, 12, 14
 234     },
 235     IVec {
 236         19, 17, 11
 237     }
 238 };
 239
 240 //! Random charges
 241 static std::vector<real> const sampleChargesFull
 242 {
 243     4.95f, 3.11f, 3.97f, 1.08f, 2.09f, 1.1f, 4.13f, 3.31f, 2.8f, 5.83f, 5.09f, 6.1f, 2.86f, 0.24f, 5.76f, 5.19f, 0.72f
 244 };
 245 //! 1 charge
 246 static auto const sampleCharges1 = ChargesVector::fromVector(sampleChargesFull.begin(), sampleChargesFull.begin() + 1);
 247 //! 2 charges
 248 static auto const sampleCharges2 = ChargesVector::fromVector(sampleChargesFull.begin() + 1, sampleChargesFull.begin() + 3);
 249 //! 13 charges
 250 static auto const sampleCharges13 = ChargesVector::fromVector(sampleChargesFull.begin() + 3, sampleChargesFull.begin() + 16);
 251
 252 //! Random coordinate vectors
 253 static CoordinatesVector const sampleCoordinatesFull
 254 {
 255     {
 256         5.59f, 1.37f, 0.95f
 257     }, {
 258         16.0f, 1.02f, 0.22f      // 2 box lengths in x
 259     }, {
 260         0.034f, 1.65f, 0.22f
 261     }, {
 262         0.33f, 0.92f, 1.56f
 263     }, {
 264         1.16f, 0.75f, 0.39f
 265     }, {
 266         0.5f, 1.63f, 1.14f
 267     }, {
 268         16.0001f, 1.52f, 1.19f  // > 2 box lengths in x
 269     }, {
 270         1.43f, 1.1f, 4.1f       // > 2 box lengths in z
 271     }, {
 272         -1.08f, 1.19f, 0.08f    // negative x
 273     }, {
 274         1.6f, 0.93f, 0.53f
 275     }, {
 276         1.32f, -1.48f, 0.16f    // negative y
 277     }, {
 278         0.87f, 0.0f, 0.33f
 279     }, {
 280         0.95f, 7.7f, -0.48f     // > 2 box lengths in y, negative z
 281     }, {
 282         1.23f, 0.91f, 0.68f
 283     }, {
 284         0.19f, 1.45f, 0.94f
 285     }, {
 286         1.28f, 0.46f, 0.38f
 287     }, {
 288         1.21f, 0.23f, 1.0f
 289     }
 290 };
 291 //! 1 coordinate vector
 292 static CoordinatesVector const sampleCoordinates1(sampleCoordinatesFull.begin(), sampleCoordinatesFull.begin() + 1);
 293 //! 2 coordinate vectors
 294 static CoordinatesVector const sampleCoordinates2(sampleCoordinatesFull.begin() + 1, sampleCoordinatesFull.begin() + 3);
 295 //! 13 coordinate vectors
 296 static CoordinatesVector const sampleCoordinates13(sampleCoordinatesFull.begin() + 3, sampleCoordinatesFull.begin() + 16);
 297
 298 //! moved out from instantiantions for readability
 299 auto inputBoxes     = ::testing::ValuesIn(sampleBoxes);
 300 //! moved out from instantiantions for readability
 301 auto inputPmeOrders = ::testing::Range(3, 5 + 1);
 302 //! moved out from instantiantions for readability
 303 auto inputGridSizes = ::testing::ValuesIn(sampleGridSizes);
 304
 305 /*! \brief Instantiation of the PME spline computation test with valid input and 1 atom */
 306 INSTANTIATE_TEST_CASE_P(SaneInput1, PmeSplineAndSpreadTest, ::testing::Combine(inputBoxes, inputPmeOrders, inputGridSizes,
 307                                                                                    ::testing::Values(sampleCoordinates1),
 308                                                                                    ::testing::Values(sampleCharges1)
 309                                                                                ));
 310 /*! \brief Instantiation of the PME spline computation test with valid input and 2 atoms */
 311 INSTANTIATE_TEST_CASE_P(SaneInput2, PmeSplineAndSpreadTest, ::testing::Combine(inputBoxes, inputPmeOrders, inputGridSizes,
 312                                                                                    ::testing::Values(sampleCoordinates2),
 313                                                                                    ::testing::Values(sampleCharges2)
 314                                                                                ));
 315 /*! \brief Instantiation of the PME spline computation test with valid input and 13 atoms */
 316 INSTANTIATE_TEST_CASE_P(SaneInput13, PmeSplineAndSpreadTest, ::testing::Combine(inputBoxes, inputPmeOrders, inputGridSizes,
 317                                                                                     ::testing::Values(sampleCoordinates13),
 318                                                                                     ::testing::Values(sampleCharges13)
 319                                                                                 ));
 320 }
 321 }
 322 }