src/gromacs/ewald/tests/pmesplinespreadtest.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  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/test_hardware_environment.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
  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
  87     //! Sets the programs once
  88     static void SetUpTestSuite()
  89     {
  90         s_pmeTestHardwareContexts    = createPmeTestHardwareContextList();
  91         g_allowPmeWithSyclForTesting = true; // We support PmeSplineAndSpread with SYCL
  92     }
  93
  94     static void TearDownTestSuite()
  95     {
  96         // Revert the value back.
  97         g_allowPmeWithSyclForTesting = false;
  98     }
  99
 100     //! The test
 101     static void runTest()
 102     {
 103         /* Getting the input */
 104         Matrix3x3         box;
 105         int               pmeOrder;
 106         IVec              gridSize;
 107         CoordinatesVector coordinates;
 108         ChargesVector     charges;
 109
 110         std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
 111         const size_t atomCount                                  = coordinates.size();
 112
 113         /* Storing the input where it's needed */
 114         t_inputrec inputRec;
 115         inputRec.nkx         = gridSize[XX];
 116         inputRec.nky         = gridSize[YY];
 117         inputRec.nkz         = gridSize[ZZ];
 118         inputRec.pme_order   = pmeOrder;
 119         inputRec.coulombtype = CoulombInteractionType::Pme;
 120         inputRec.epsilon_r   = 1.0;
 121
 122         const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {
 123             { PmeSplineAndSpreadOptions::SplineAndSpreadUnified,
 124               "spline computation and charge spreading (fused)" },
 125             { PmeSplineAndSpreadOptions::SplineOnly, "spline computation" },
 126             { PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading" }
 127         };
 128
 129         // There is a subtle problem with multiple comparisons against same reference data:
 130         // The subsequent (GPU) spreading runs at one point didn't actually copy the output grid
 131         // into the proper buffer, but the reference data was already marked as checked
 132         // (hasBeenChecked_) by the CPU run, so nothing failed. For now we will manually track that
 133         // the count of the grid entries is the same on each run. This is just a hack for a single
 134         // specific output though. What would be much better TODO is to split different codepaths
 135         // into separate tests, while making them use the same reference files.
 136         bool   gridValuesSizeAssigned = false;
 137         size_t previousGridValuesSize;
 138
 139         TestReferenceData refData;
 140         for (const auto& pmeTestHardwareContext : s_pmeTestHardwareContexts)
 141         {
 142             pmeTestHardwareContext->activate();
 143             CodePath   codePath       = pmeTestHardwareContext->codePath();
 144             const bool supportedInput = pmeSupportsInputForMode(
 145                     *getTestHardwareEnvironment()->hwinfo(), &inputRec, codePath);
 146             if (!supportedInput)
 147             {
 148                 /* Testing the failure for the unsupported input */
 149                 EXPECT_THROW_GMX(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box),
 150                                  NotImplementedError);
 151                 continue;
 152             }
 153
 154             for (const auto& option : optionsToTest)
 155             {
 156                 /* Describing the test uniquely in case it fails */
 157
 158                 SCOPED_TRACE(
 159                         formatString("Testing %s on %s for PME grid size %d %d %d"
 160                                      ", order %d, %zu atoms",
 161                                      option.second.c_str(),
 162                                      pmeTestHardwareContext->description().c_str(),
 163                                      gridSize[XX],
 164                                      gridSize[YY],
 165                                      gridSize[ZZ],
 166                                      pmeOrder,
 167                                      atomCount));
 168
 169                 /* Running the test */
 170
 171                 PmeSafePointer                          pmeSafe = pmeInitWrapper(&inputRec,
 172                                                         codePath,
 173                                                         pmeTestHardwareContext->deviceContext(),
 174                                                         pmeTestHardwareContext->deviceStream(),
 175                                                         pmeTestHardwareContext->pmeGpuProgram(),
 176                                                         box);
 177                 std::unique_ptr<StatePropagatorDataGpu> stateGpu =
 178                         (codePath == CodePath::GPU)
 179                                 ? makeStatePropagatorDataGpu(*pmeSafe.get(),
 180                                                              pmeTestHardwareContext->deviceContext(),
 181                                                              pmeTestHardwareContext->deviceStream())
 182                                 : nullptr;
 183
 184                 pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, coordinates, charges);
 185
 186                 const bool computeSplines =
 187                         (option.first == PmeSplineAndSpreadOptions::SplineOnly)
 188                         || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 189                 const bool spreadCharges =
 190                         (option.first == PmeSplineAndSpreadOptions::SpreadOnly)
 191                         || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
 192
 193                 if (!computeSplines)
 194                 {
 195                     // Here we should set up the results of the spline computation so that the spread can run.
 196                     // What is lazy and works is running the separate spline so that it will set it up for us:
 197                     pmePerformSplineAndSpread(pmeSafe.get(), codePath, true, false);
 198                     // We know that it is tested in another iteration.
 199                     // TODO: Clean alternative: read and set the reference gridline indices, spline params
 200                 }
 201
 202                 pmePerformSplineAndSpread(pmeSafe.get(), codePath, computeSplines, spreadCharges);
 203                 pmeFinalizeTest(pmeSafe.get(), codePath);
 204
 205                 /* Outputs correctness check */
 206                 /* All tolerances were picked empirically for single precision on CPU */
 207
 208                 TestReferenceChecker rootChecker(refData.rootChecker());
 209
 210                 const auto maxGridSize = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
 211                 const auto ulpToleranceSplineValues = 4 * (pmeOrder - 2) * maxGridSize;
 212                 /* 4 is a modest estimate for amount of operations; (pmeOrder - 2) is a number of iterations;
 213                  * maxGridSize is inverse of the smallest positive fractional coordinate (which are interpolated by the splines).
 214                  */
 215
 216                 if (computeSplines)
 217                 {
 218                     const char* dimString[] = { "X", "Y", "Z" };
 219
 220                     /* Spline values */
 221                     SCOPED_TRACE(formatString("Testing spline values with tolerance of %d",
 222                                               ulpToleranceSplineValues));
 223                     TestReferenceChecker splineValuesChecker(
 224                             rootChecker.checkCompound("Splines", "Values"));
 225                     splineValuesChecker.setDefaultTolerance(
 226                             relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
 227                     for (int i = 0; i < DIM; i++)
 228                     {
 229                         auto splineValuesDim =
 230                                 pmeGetSplineData(pmeSafe.get(), codePath, PmeSplineDataType::Values, i);
 231                         splineValuesChecker.checkSequence(
 232                                 splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
 233                     }
 234
 235                     /* Spline derivatives */
 236                     const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
 237                     /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
 238                     SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %d",
 239                                               ulpToleranceSplineDerivatives));
 240                     TestReferenceChecker splineDerivativesChecker(
 241                             rootChecker.checkCompound("Splines", "Derivatives"));
 242                     splineDerivativesChecker.setDefaultTolerance(
 243                             relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
 244                     for (int i = 0; i < DIM; i++)
 245                     {
 246                         auto splineDerivativesDim = pmeGetSplineData(
 247                                 pmeSafe.get(), codePath, PmeSplineDataType::Derivatives, i);
 248                         splineDerivativesChecker.checkSequence(
 249                                 splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
 250                     }
 251
 252                     /* Particle gridline indices */
 253                     auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), codePath);
 254                     rootChecker.checkSequence(
 255                             gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
 256                 }
 257
 258                 if (spreadCharges)
 259                 {
 260                     /* The wrapped grid */
 261                     SparseRealGridValuesOutput nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), codePath);
 262                     TestReferenceChecker gridValuesChecker(
 263                             rootChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
 264                     const auto ulpToleranceGrid =
 265                             2 * ulpToleranceSplineValues
 266                             * static_cast<int>(ceil(sqrt(static_cast<real>(atomCount))));
 267                     /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
 268                     SCOPED_TRACE(formatString("Testing grid values with tolerance of %d", ulpToleranceGrid));
 269                     if (!gridValuesSizeAssigned)
 270                     {
 271                         previousGridValuesSize = nonZeroGridValues.size();
 272                         gridValuesSizeAssigned = true;
 273                     }
 274                     else
 275                     {
 276                         EXPECT_EQ(previousGridValuesSize, nonZeroGridValues.size());
 277                     }
 278
 279                     gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 280                     for (const auto& point : nonZeroGridValues)
 281                     {
 282                         gridValuesChecker.checkReal(point.second, point.first.c_str());
 283                     }
 284                 }
 285             }
 286         }
 287     }
 288
 289     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 290 };
 291
 292 std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeSplineAndSpreadTest::s_pmeTestHardwareContexts;
 293
 294
 295 /*! \brief Test for spline parameter computation and charge spreading. */
 296 TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
 297 {
 298     EXPECT_NO_THROW_GMX(runTest());
 299 }
 300
 301 /* Valid input instances */
 302
 303 //! A couple of valid inputs for boxes.
 304 std::vector<Matrix3x3> const c_sampleBoxes{
 305     // normal box
 306     Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
 307     // triclinic box
 308     Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
 309 };
 310
 311 //! A couple of valid inputs for grid sizes.
 312 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } };
 313
 314 //! Random charges
 315 std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
 316                                              4.13F, 3.31F, 2.8F,  5.83F, 5.09F, 6.1F,
 317                                              2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
 318 //! 1 charge
 319 auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
 320 //! 2 charges
 321 auto const c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2);
 322 //! 13 charges
 323 auto const c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13);
 324
 325 //! Random coordinate vectors
 326 CoordinatesVector const c_sampleCoordinatesFull{ { 5.59F, 1.37F, 0.95F },
 327                                                  {
 328                                                          16.0F,
 329                                                          1.02F,
 330                                                          0.22F // 2 box lengths in x
 331                                                  },
 332                                                  { 0.034F, 1.65F, 0.22F },
 333                                                  { 0.33F, 0.92F, 1.56F },
 334                                                  { 1.16F, 0.75F, 0.39F },
 335                                                  { 0.5F, 1.63F, 1.14F },
 336                                                  {
 337                                                          16.0001F,
 338                                                          1.52F,
 339                                                          1.19F // > 2 box lengths in x
 340                                                  },
 341                                                  {
 342                                                          1.43F,
 343                                                          1.1F,
 344                                                          4.1F // > 2 box lengths in z
 345                                                  },
 346                                                  {
 347                                                          -1.08F,
 348                                                          1.19F,
 349                                                          0.08F // negative x
 350                                                  },
 351                                                  { 1.6F, 0.93F, 0.53F },
 352                                                  {
 353                                                          1.32F,
 354                                                          -1.48F,
 355                                                          0.16F // negative y
 356                                                  },
 357                                                  { 0.87F, 0.0F, 0.33F },
 358                                                  {
 359                                                          0.95F,
 360                                                          7.7F,
 361                                                          -0.48F // > 2 box lengths in y, negative z
 362                                                  },
 363                                                  { 1.23F, 0.91F, 0.68F },
 364                                                  { 0.19F, 1.45F, 0.94F },
 365                                                  { 1.28F, 0.46F, 0.38F },
 366                                                  { 1.21F, 0.23F, 1.0F } };
 367 //! 1 coordinate vector
 368 CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(),
 369                                              c_sampleCoordinatesFull.begin() + 1);
 370 //! 2 coordinate vectors
 371 CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1,
 372                                              c_sampleCoordinatesFull.begin() + 3);
 373 //! 13 coordinate vectors
 374 CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3,
 375                                               c_sampleCoordinatesFull.begin() + 16);
 376
 377 //! moved out from instantiantions for readability
 378 auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
 379 //! moved out from instantiantions for readability
 380 auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
 381 //! moved out from instantiantions for readability
 382 auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 383
 384 /*! \brief Instantiation of the test with valid input and 1 atom */
 385 INSTANTIATE_TEST_SUITE_P(SaneInput1,
 386                          PmeSplineAndSpreadTest,
 387                          ::testing::Combine(c_inputBoxes,
 388                                             c_inputPmeOrders,
 389                                             c_inputGridSizes,
 390                                             ::testing::Values(c_sampleCoordinates1),
 391                                             ::testing::Values(c_sampleCharges1)));
 392
 393 /*! \brief Instantiation of the test with valid input and 2 atoms */
 394 INSTANTIATE_TEST_SUITE_P(SaneInput2,
 395                          PmeSplineAndSpreadTest,
 396                          ::testing::Combine(c_inputBoxes,
 397                                             c_inputPmeOrders,
 398                                             c_inputGridSizes,
 399                                             ::testing::Values(c_sampleCoordinates2),
 400                                             ::testing::Values(c_sampleCharges2)));
 401 /*! \brief Instantiation of the test with valid input and 13 atoms */
 402 INSTANTIATE_TEST_SUITE_P(SaneInput13,
 403                          PmeSplineAndSpreadTest,
 404                          ::testing::Combine(c_inputBoxes,
 405                                             c_inputPmeOrders,
 406                                             c_inputGridSizes,
 407                                             ::testing::Values(c_sampleCoordinates13),
 408                                             ::testing::Values(c_sampleCharges13)));
 409 } // namespace
 410 } // namespace test
 411 } // namespace gmx