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