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/mdrunutility/mdmodules.h"
  50 #include "gromacs/mdtypes/inputrec.h"
  51 #include "gromacs/utility/stringutil.h"
  52
  53 #include "testutils/refdata.h"
  54 #include "testutils/testasserts.h"
  55
  56 #include "pmetestcommon.h"
  57
  58 namespace gmx
  59 {
  60 namespace test
  61 {
  62 namespace
  63 {
  64
  65 //! PME spline and spread code path being tested
  66 enum class PmeSplineAndSpreadOptions
  67 {
  68     SplineOnly,
  69     SpreadOnly,
  70     SplineAndSpreadUnified
  71 };
  72
  73 /*! \brief Convenience typedef of input parameters - unit cell box, PME interpolation order, grid dimensions,
  74  * particle coordinates, particle charges
  75  * TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD
  76  */
  77 typedef std::tuple<Matrix3x3, int, IVec, CoordinatesVector, ChargesVector> SplineAndSpreadInputParameters;
  78
  79 /*! \brief Test fixture for testing both atom spline parameter computation and charge spreading.
  80  * These 2 stages of PME are tightly coupled in the code.
  81  */
  82 class PmeSplineAndSpreadTest : public ::testing::TestWithParam<SplineAndSpreadInputParameters>
  83 {
  84     private:
  85         //! Environment for getting the t_inputrec structure easily
  86         MDModules mdModules_;
  87
  88     public:
  89         //! Default constructor
  90         PmeSplineAndSpreadTest() = default;
  91         //! The test
  92         void runTest()
  93         {
  94             /* Getting the input */
  95             Matrix3x3               box;
  96             int                     pmeOrder;
  97             IVec                    gridSize;
  98             CoordinatesVector       coordinates;
  99             ChargesVector           charges;
 100
 101             std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
 102             const size_t atomCount = coordinates.size();
 103
 104             /* Storing the input where it's needed */
 105             t_inputrec *inputRec  = mdModules_.inputrec();
 106             inputRec->nkx         = gridSize[XX];
 107             inputRec->nky         = gridSize[YY];
 108             inputRec->nkz         = gridSize[ZZ];
 109             inputRec->pme_order   = pmeOrder;
 110             inputRec->coulombtype = eelPME;
 111
 112             TestReferenceData                                      refData;
 113
 114             const std::map<CodePath, std::string>                  modesToTest   = {{CodePath::CPU, "CPU"}};
 115             const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {{PmeSplineAndSpreadOptions::SplineAndSpreadUnified, "spline computation and charge spreading (fused)"},
 116                                                                                     {PmeSplineAndSpreadOptions::SplineOnly, "spline computation"},
 117                                                                                     {PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading"}};
 118             for (const auto &mode : modesToTest)
 119             {
 120                 for (const auto &option : optionsToTest)
 121                 {
 122                     /* Describing the test uniquely in case it fails */
 123
 124                     SCOPED_TRACE(formatString("Testing %s with %s for PME grid size %d %d %d"
 125                                               ", order %d, %zu atoms",
 126                                               option.second.c_str(), mode.second.c_str(),
 127                                               gridSize[XX], gridSize[YY], gridSize[ZZ],
 128                                               pmeOrder,
 129                                               atomCount));
 130
 131                     /* Running the test */
 132
 133                     PmeSafePointer pmeSafe = pmeInitWithAtoms(inputRec, coordinates, charges, box);
 134
 135                     const bool     computeSplines = (option.first == PmeSplineAndSpreadOptions::SplineOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 136                     const bool     spreadCharges  = (option.first == PmeSplineAndSpreadOptions::SpreadOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 137
 138                     if (!computeSplines)
 139                     {
 140                         // Here we should set up the results of the spline computation so that the spread can run.
 141                         // What is lazy and works is running the separate spline so that it will set it up for us:
 142                         pmePerformSplineAndSpread(pmeSafe.get(), mode.first, true, false);
 143                         // We know that it is tested in another iteration.
 144                         // TODO: Clean alternative: read and set the reference gridline indices, spline params
 145                     }
 146
 147                     pmePerformSplineAndSpread(pmeSafe.get(), mode.first, computeSplines, spreadCharges);
 148
 149                     /* Outputs correctness check */
 150                     /* All tolerances were picked empirically for single precision on CPU */
 151
 152                     TestReferenceChecker rootChecker(refData.rootChecker());
 153
 154                     const auto           maxGridSize              = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
 155                     const auto           ulpToleranceSplineValues = 2 * (pmeOrder - 2) * maxGridSize;
 156                     /* 2 is empiric, the rest follows from the amount of operations */
 157
 158                     if (computeSplines)
 159                     {
 160                         const char *dimString[] = { "X", "Y", "Z" };
 161
 162                         /* Spline values */
 163                         SCOPED_TRACE(formatString("Testing spline values with tolerance of %ld", ulpToleranceSplineValues));
 164                         TestReferenceChecker splineValuesChecker(rootChecker.checkCompound("Splines", "Values"));
 165                         splineValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
 166                         for (int i = 0; i < DIM; i++)
 167                         {
 168                             auto splineValuesDim = pmeGetSplineData(pmeSafe.get(), mode.first, PmeSplineDataType::Values, i);
 169                             splineValuesChecker.checkSequence(splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
 170                         }
 171
 172                         /* Spline derivatives */
 173                         const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
 174                         /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
 175                         SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %ld", ulpToleranceSplineDerivatives));
 176                         TestReferenceChecker splineDerivativesChecker(rootChecker.checkCompound("Splines", "Derivatives"));
 177                         splineDerivativesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
 178                         for (int i = 0; i < DIM; i++)
 179                         {
 180                             auto splineDerivativesDim = pmeGetSplineData(pmeSafe.get(), mode.first, PmeSplineDataType::Derivatives, i);
 181                             splineDerivativesChecker.checkSequence(splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
 182                         }
 183
 184                         /* Particle gridline indices */
 185                         auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), mode.first);
 186                         rootChecker.checkSequence(gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
 187                     }
 188
 189                     if (spreadCharges)
 190                     {
 191                         /* The wrapped grid */
 192                         SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), mode.first);
 193                         TestReferenceChecker       gridValuesChecker(rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
 194                         const auto                 ulpToleranceGrid = 2 * ulpToleranceSplineValues * (int)(ceil(sqrt(atomCount)));
 195                         /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
 196                         SCOPED_TRACE(formatString("Testing grid values with tolerance of %ld", ulpToleranceGrid));
 197                         gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 198                         for (const auto &point : nonZeroGridValues)
 199                         {
 200                             gridValuesChecker.checkReal(point.second, point.first.c_str());
 201                         }
 202                     }
 203                 }
 204             }
 205         }
 206 };
 207
 208
 209 /*! \brief Test for PME B-spline moduli computation */
 210 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
 211 {
 212     EXPECT_NO_THROW(runTest());
 213 }
 214
 215 /* Valid input instances */
 216
 217 //! A couple of valid inputs for boxes.
 218 static std::vector<Matrix3x3> const sampleBoxes
 219 {
 220     // normal box
 221     Matrix3x3 {{
 222                    8.0f, 0.0f, 0.0f,
 223                    0.0f, 3.4f, 0.0f,
 224                    0.0f, 0.0f, 2.0f
 225                }},
 226     // triclinic box
 227     Matrix3x3 {{
 228                    7.0f, 0.0f, 0.0f,
 229                    0.0f, 4.1f, 0.0f,
 230                    3.5f, 2.0f, 12.2f
 231                }},
 232 };
 233
 234 //! A couple of valid inputs for grid sizes.
 235 static std::vector<IVec> const sampleGridSizes
 236 {
 237     IVec {
 238         16, 12, 14
 239     },
 240     IVec {
 241         19, 17, 11
 242     }
 243 };
 244
 245 //! Random charges
 246 static std::vector<real> const sampleChargesFull
 247 {
 248     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
 249 };
 250 //! 1 charge
 251 static auto const sampleCharges1 = ChargesVector::fromVector(sampleChargesFull.begin(), sampleChargesFull.begin() + 1);
 252 //! 2 charges
 253 static auto const sampleCharges2 = ChargesVector::fromVector(sampleChargesFull.begin() + 1, sampleChargesFull.begin() + 3);
 254 //! 13 charges
 255 static auto const sampleCharges13 = ChargesVector::fromVector(sampleChargesFull.begin() + 3, sampleChargesFull.begin() + 16);
 256
 257 //! Random coordinate vectors
 258 static CoordinatesVector const sampleCoordinatesFull
 259 {
 260     {
 261         5.59f, 1.37f, 0.95f
 262     }, {
 263         16.0f, 1.02f, 0.22f      // 2 box lengths in x
 264     }, {
 265         0.034f, 1.65f, 0.22f
 266     }, {
 267         0.33f, 0.92f, 1.56f
 268     }, {
 269         1.16f, 0.75f, 0.39f
 270     }, {
 271         0.5f, 1.63f, 1.14f
 272     }, {
 273         16.0001f, 1.52f, 1.19f  // > 2 box lengths in x
 274     }, {
 275         1.43f, 1.1f, 4.1f       // > 2 box lengths in z
 276     }, {
 277         -1.08f, 1.19f, 0.08f    // negative x
 278     }, {
 279         1.6f, 0.93f, 0.53f
 280     }, {
 281         1.32f, -1.48f, 0.16f    // negative y
 282     }, {
 283         0.87f, 0.0f, 0.33f
 284     }, {
 285         0.95f, 7.7f, -0.48f     // > 2 box lengths in y, negative z
 286     }, {
 287         1.23f, 0.91f, 0.68f
 288     }, {
 289         0.19f, 1.45f, 0.94f
 290     }, {
 291         1.28f, 0.46f, 0.38f
 292     }, {
 293         1.21f, 0.23f, 1.0f
 294     }
 295 };
 296 //! 1 coordinate vector
 297 static CoordinatesVector const sampleCoordinates1(sampleCoordinatesFull.begin(), sampleCoordinatesFull.begin() + 1);
 298 //! 2 coordinate vectors
 299 static CoordinatesVector const sampleCoordinates2(sampleCoordinatesFull.begin() + 1, sampleCoordinatesFull.begin() + 3);
 300 //! 13 coordinate vectors
 301 static CoordinatesVector const sampleCoordinates13(sampleCoordinatesFull.begin() + 3, sampleCoordinatesFull.begin() + 16);
 302
 303 //! moved out from instantiantions for readability
 304 auto inputBoxes     = ::testing::ValuesIn(sampleBoxes);
 305 //! moved out from instantiantions for readability
 306 auto inputPmeOrders = ::testing::Range(3, 5 + 1);
 307 //! moved out from instantiantions for readability
 308 auto inputGridSizes = ::testing::ValuesIn(sampleGridSizes);
 309
 310 /*! \brief Instantiation of the PME spline computation test with valid input and 1 atom */
 311 INSTANTIATE_TEST_CASE_P(SaneInput1, PmeSplineAndSpreadTest, ::testing::Combine(inputBoxes, inputPmeOrders, inputGridSizes,
 312                                                                                    ::testing::Values(sampleCoordinates1),
 313                                                                                    ::testing::Values(sampleCharges1)
 314                                                                                ));
 315 /*! \brief Instantiation of the PME spline computation test with valid input and 2 atoms */
 316 INSTANTIATE_TEST_CASE_P(SaneInput2, PmeSplineAndSpreadTest, ::testing::Combine(inputBoxes, inputPmeOrders, inputGridSizes,
 317                                                                                    ::testing::Values(sampleCoordinates2),
 318                                                                                    ::testing::Values(sampleCharges2)
 319                                                                                ));
 320 /*! \brief Instantiation of the PME spline computation test with valid input and 13 atoms */
 321 INSTANTIATE_TEST_CASE_P(SaneInput13, PmeSplineAndSpreadTest, ::testing::Combine(inputBoxes, inputPmeOrders, inputGridSizes,
 322                                                                                     ::testing::Values(sampleCoordinates13),
 323                                                                                     ::testing::Values(sampleCharges13)
 324                                                                                 ));
 325 }
 326 }
 327 }