src/gromacs/ewald/tests/pmesplinespreadtest.cpp

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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
  73  * dimensions, 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     PmeSplineAndSpreadTest() = default;
  85     //! The test
  86     void runTest()
  87     {
  88         /* Getting the input */
  89         Matrix3x3         box;
  90         int               pmeOrder;
  91         IVec              gridSize;
  92         CoordinatesVector coordinates;
  93         ChargesVector     charges;
  94
  95         std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
  96         const size_t atomCount                                  = coordinates.size();
  97
  98         /* Storing the input where it's needed */
  99         t_inputrec inputRec;
 100         inputRec.nkx         = gridSize[XX];
 101         inputRec.nky         = gridSize[YY];
 102         inputRec.nkz         = gridSize[ZZ];
 103         inputRec.pme_order   = pmeOrder;
 104         inputRec.coulombtype = eelPME;
 105         inputRec.epsilon_r   = 1.0;
 106
 107         TestReferenceData refData;
 108
 109         const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {
 110             { PmeSplineAndSpreadOptions::SplineAndSpreadUnified,
 111               "spline computation and charge spreading (fused)" },
 112             { PmeSplineAndSpreadOptions::SplineOnly, "spline computation" },
 113             { PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading" }
 114         };
 115
 116         // There is a subtle problem with multiple comparisons against same reference data:
 117         // The subsequent (GPU) spreading runs at one point didn't actually copy the output grid
 118         // into the proper buffer, but the reference data was already marked as checked
 119         // (hasBeenChecked_) by the CPU run, so nothing failed. For now we will manually track that
 120         // the count of the grid entries is the same on each run. This is just a hack for a single
 121         // specific output though. What would be much better TODO is to split different codepaths
 122         // into separate tests, while making them use the same reference files.
 123         bool   gridValuesSizeAssigned = false;
 124         size_t previousGridValuesSize;
 125
 126         for (const auto& context : getPmeTestEnv()->getHardwareContexts())
 127         {
 128             CodePath   codePath = context->getCodePath();
 129             const bool supportedInput =
 130                     pmeSupportsInputForMode(*getPmeTestEnv()->hwinfo(), &inputRec, codePath);
 131             if (!supportedInput)
 132             {
 133                 /* Testing the failure for the unsupported input */
 134                 EXPECT_THROW_GMX(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, box),
 135                                  NotImplementedError);
 136                 continue;
 137             }
 138
 139             for (const auto& option : optionsToTest)
 140             {
 141                 /* Describing the test uniquely in case it fails */
 142
 143                 SCOPED_TRACE(
 144                         formatString("Testing %s with %s %sfor PME grid size %d %d %d"
 145                                      ", order %d, %zu atoms",
 146                                      option.second.c_str(), codePathToString(codePath),
 147                                      context->getDescription().c_str(), gridSize[XX], gridSize[YY],
 148                                      gridSize[ZZ], pmeOrder, atomCount));
 149
 150                 /* Running the test */
 151
 152                 PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec, codePath, context->getDeviceInfo(),
 153                                                         context->getPmeGpuProgram(), box);
 154                 std::unique_ptr<StatePropagatorDataGpu> stateGpu =
 155                         (codePath == CodePath::GPU)
 156                                 ? makeStatePropagatorDataGpu(*pmeSafe.get(), context->deviceContext())
 157                                 : nullptr;
 158
 159                 pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, coordinates, charges);
 160
 161                 const bool computeSplines =
 162                         (option.first == PmeSplineAndSpreadOptions::SplineOnly)
 163                         || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 164                 const bool spreadCharges =
 165                         (option.first == PmeSplineAndSpreadOptions::SpreadOnly)
 166                         || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 167
 168                 if (!computeSplines)
 169                 {
 170                     // Here we should set up the results of the spline computation so that the spread can run.
 171                     // What is lazy and works is running the separate spline so that it will set it up for us:
 172                     pmePerformSplineAndSpread(pmeSafe.get(), codePath, true, false);
 173                     // We know that it is tested in another iteration.
 174                     // TODO: Clean alternative: read and set the reference gridline indices, spline params
 175                 }
 176
 177                 pmePerformSplineAndSpread(pmeSafe.get(), codePath, computeSplines, spreadCharges);
 178                 pmeFinalizeTest(pmeSafe.get(), codePath);
 179
 180                 /* Outputs correctness check */
 181                 /* All tolerances were picked empirically for single precision on CPU */
 182
 183                 TestReferenceChecker rootChecker(refData.rootChecker());
 184
 185                 const auto maxGridSize = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
 186                 const auto ulpToleranceSplineValues = 4 * (pmeOrder - 2) * maxGridSize;
 187                 /* 4 is a modest estimate for amount of operations; (pmeOrder - 2) is a number of iterations;
 188                  * maxGridSize is inverse of the smallest positive fractional coordinate (which are interpolated by the splines).
 189                  */
 190
 191                 if (computeSplines)
 192                 {
 193                     const char* dimString[] = { "X", "Y", "Z" };
 194
 195                     /* Spline values */
 196                     SCOPED_TRACE(formatString("Testing spline values with tolerance of %d",
 197                                               ulpToleranceSplineValues));
 198                     TestReferenceChecker splineValuesChecker(
 199                             rootChecker.checkCompound("Splines", "Values"));
 200                     splineValuesChecker.setDefaultTolerance(
 201                             relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
 202                     for (int i = 0; i < DIM; i++)
 203                     {
 204                         auto splineValuesDim =
 205                                 pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Values, i);
 206                         splineValuesChecker.checkSequence(splineValuesDim.begin(),
 207                                                           splineValuesDim.end(), dimString[i]);
 208                     }
 209
 210                     /* Spline derivatives */
 211                     const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
 212                     /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
 213                     SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %d",
 214                                               ulpToleranceSplineDerivatives));
 215                     TestReferenceChecker splineDerivativesChecker(
 216                             rootChecker.checkCompound("Splines", "Derivatives"));
 217                     splineDerivativesChecker.setDefaultTolerance(
 218                             relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
 219                     for (int i = 0; i < DIM; i++)
 220                     {
 221                         auto splineDerivativesDim = pmeGetSplineData(
 222                                 pmeSafe.get(), codePath, PmeSplineDataType::Derivatives, i);
 223                         splineDerivativesChecker.checkSequence(
 224                                 splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
 225                     }
 226
 227                     /* Particle gridline indices */
 228                     auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), codePath);
 229                     rootChecker.checkSequence(gridLineIndices.begin(), gridLineIndices.end(),
 230                                               "Gridline indices");
 231                 }
 232
 233                 if (spreadCharges)
 234                 {
 235                     /* The wrapped grid */
 236                     SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), codePath);
 237                     TestReferenceChecker gridValuesChecker(
 238                             rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
 239                     const auto ulpToleranceGrid =
 240                             2 * ulpToleranceSplineValues
 241                             * static_cast<int>(ceil(sqrt(static_cast<real>(atomCount))));
 242                     /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
 243                     SCOPED_TRACE(formatString("Testing grid values with tolerance of %d", ulpToleranceGrid));
 244                     if (!gridValuesSizeAssigned)
 245                     {
 246                         previousGridValuesSize = nonZeroGridValues.size();
 247                         gridValuesSizeAssigned = true;
 248                     }
 249                     else
 250                     {
 251                         EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
 252                     }
 253
 254                     gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 255                     for (const auto& point : nonZeroGridValues)
 256                     {
 257                         gridValuesChecker.checkReal(point.second, point.first.c_str());
 258                     }
 259                 }
 260             }
 261         }
 262     }
 263 };
 264
 265
 266 /*! \brief Test for spline parameter computation and charge spreading. */
 267 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
 268 {
 269     EXPECT_NO_THROW_GMX(runTest());
 270 }
 271
 272 /* Valid input instances */
 273
 274 //! A couple of valid inputs for boxes.
 275 std::vector<Matrix3x3> const c_sampleBoxes{
 276     // normal box
 277     Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
 278     // triclinic box
 279     Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
 280 };
 281
 282 //! A couple of valid inputs for grid sizes.
 283 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } };
 284
 285 //! Random charges
 286 std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
 287                                              4.13F, 3.31F, 2.8F,  5.83F, 5.09F, 6.1F,
 288                                              2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
 289 //! 1 charge
 290 auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
 291 //! 2 charges
 292 auto const c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2);
 293 //! 13 charges
 294 auto const c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13);
 295
 296 //! Random coordinate vectors
 297 CoordinatesVector const c_sampleCoordinatesFull{ { 5.59F, 1.37F, 0.95F },
 298                                                  {
 299                                                          16.0F, 1.02F, 0.22F // 2 box lengths in x
 300                                                  },
 301                                                  { 0.034F, 1.65F, 0.22F },
 302                                                  { 0.33F, 0.92F, 1.56F },
 303                                                  { 1.16F, 0.75F, 0.39F },
 304                                                  { 0.5F, 1.63F, 1.14F },
 305                                                  {
 306                                                          16.0001F, 1.52F, 1.19F // > 2 box lengths in x
 307                                                  },
 308                                                  {
 309                                                          1.43F, 1.1F, 4.1F // > 2 box lengths in z
 310                                                  },
 311                                                  {
 312                                                          -1.08F, 1.19F, 0.08F // negative x
 313                                                  },
 314                                                  { 1.6F, 0.93F, 0.53F },
 315                                                  {
 316                                                          1.32F, -1.48F, 0.16F // negative y
 317                                                  },
 318                                                  { 0.87F, 0.0F, 0.33F },
 319                                                  {
 320                                                          0.95F, 7.7F, -0.48F // > 2 box lengths in y, negative z
 321                                                  },
 322                                                  { 1.23F, 0.91F, 0.68F },
 323                                                  { 0.19F, 1.45F, 0.94F },
 324                                                  { 1.28F, 0.46F, 0.38F },
 325                                                  { 1.21F, 0.23F, 1.0F } };
 326 //! 1 coordinate vector
 327 CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(),
 328                                              c_sampleCoordinatesFull.begin() + 1);
 329 //! 2 coordinate vectors
 330 CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1,
 331                                              c_sampleCoordinatesFull.begin() + 3);
 332 //! 13 coordinate vectors
 333 CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3,
 334                                               c_sampleCoordinatesFull.begin() + 16);
 335
 336 //! moved out from instantiantions for readability
 337 auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
 338 //! moved out from instantiantions for readability
 339 auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
 340 //! moved out from instantiantions for readability
 341 auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 342
 343 /*! \brief Instantiation of the test with valid input and 1 atom */
 344 INSTANTIATE_TEST_CASE_P(SaneInput1,
 345                         PmeSplineAndSpreadTest,
 346                         ::testing::Combine(c_inputBoxes,
 347                                            c_inputPmeOrders,
 348                                            c_inputGridSizes,
 349                                            ::testing::Values(c_sampleCoordinates1),
 350                                            ::testing::Values(c_sampleCharges1)));
 351
 352 /*! \brief Instantiation of the test with valid input and 2 atoms */
 353 INSTANTIATE_TEST_CASE_P(SaneInput2,
 354                         PmeSplineAndSpreadTest,
 355                         ::testing::Combine(c_inputBoxes,
 356                                            c_inputPmeOrders,
 357                                            c_inputGridSizes,
 358                                            ::testing::Values(c_sampleCoordinates2),
 359                                            ::testing::Values(c_sampleCharges2)));
 360 /*! \brief Instantiation of the test with valid input and 13 atoms */
 361 INSTANTIATE_TEST_CASE_P(SaneInput13,
 362                         PmeSplineAndSpreadTest,
 363                         ::testing::Combine(c_inputBoxes,
 364                                            c_inputPmeOrders,
 365                                            c_inputGridSizes,
 366                                            ::testing::Values(c_sampleCoordinates13),
 367                                            ::testing::Values(c_sampleCharges13)));
 368 } // namespace
 369 } // namespace test
 370 } // namespace gmx