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