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