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