src/gromacs/ewald/tests/pmesolvetest.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 solving 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 /*! \brief Convenience typedef of the test input parameters - unit cell box, complex grid dimensions, complex grid values,
  64  * electrostatic constant epsilon_r, Ewald splitting parameters ewaldcoeff_q and ewaldcoeff_lj, solver type
  65  * Output: transformed local grid (Fourier space); optionally reciprocal energy and virial matrix.
  66  * TODO:
  67  * Implement and test Lorentz-Berthelot
  68  */
  69 typedef std::tuple<Matrix3x3, IVec, SparseComplexGridValuesInput, double, double, double, PmeSolveAlgorithm> SolveInputParameters;
  70
  71 //! Test fixture
  72 class PmeSolveTest : public ::testing::TestWithParam<SolveInputParameters>
  73 {
  74 public:
  75     PmeSolveTest() = default;
  76
  77     //! The test
  78     void runTest()
  79     {
  80         /* Getting the input */
  81         Matrix3x3                    box;
  82         IVec                         gridSize;
  83         SparseComplexGridValuesInput nonZeroGridValues;
  84         double                       epsilon_r;
  85         double                       ewaldCoeff_q;
  86         double                       ewaldCoeff_lj;
  87         PmeSolveAlgorithm            method;
  88         std::tie(box, gridSize, nonZeroGridValues, epsilon_r, ewaldCoeff_q, ewaldCoeff_lj, method) =
  89                 GetParam();
  90
  91         /* Storing the input where it's needed, running the test */
  92         t_inputrec inputRec;
  93         inputRec.nkx         = gridSize[XX];
  94         inputRec.nky         = gridSize[YY];
  95         inputRec.nkz         = gridSize[ZZ];
  96         inputRec.pme_order   = 4;
  97         inputRec.coulombtype = eelPME;
  98         inputRec.epsilon_r   = epsilon_r;
  99         switch (method)
 100         {
 101             case PmeSolveAlgorithm::Coulomb: break;
 102
 103             case PmeSolveAlgorithm::LennardJones: inputRec.vdwtype = evdwPME; break;
 104
 105             default: GMX_THROW(InternalError("Unknown PME solver"));
 106         }
 107
 108         TestReferenceData refData;
 109         for (const auto& context : getPmeTestEnv()->getHardwareContexts())
 110         {
 111             CodePath   codePath = context->getCodePath();
 112             const bool supportedInput =
 113                     pmeSupportsInputForMode(*getPmeTestEnv()->hwinfo(), &inputRec, codePath);
 114             if (!supportedInput)
 115             {
 116                 /* Testing the failure for the unsupported input */
 117                 EXPECT_THROW_GMX(pmeInitEmpty(&inputRec, codePath, nullptr, nullptr, box,
 118                                               ewaldCoeff_q, ewaldCoeff_lj),
 119                                  NotImplementedError);
 120                 continue;
 121             }
 122
 123             std::map<GridOrdering, std::string> gridOrderingsToTest = { { GridOrdering::YZX,
 124                                                                           "YZX" } };
 125             if (codePath == CodePath::GPU)
 126             {
 127                 gridOrderingsToTest[GridOrdering::XYZ] = "XYZ";
 128             }
 129             for (const auto& gridOrdering : gridOrderingsToTest)
 130             {
 131                 for (bool computeEnergyAndVirial : { false, true })
 132                 {
 133                     /* Describing the test*/
 134                     SCOPED_TRACE(formatString(
 135                             "Testing solving (%s, %s, %s energy/virial) with %s %sfor PME grid "
 136                             "size %d %d %d, Ewald coefficients %g %g",
 137                             (method == PmeSolveAlgorithm::LennardJones) ? "Lennard-Jones" : "Coulomb",
 138                             gridOrdering.second.c_str(), computeEnergyAndVirial ? "with" : "without",
 139                             codePathToString(codePath), context->getDescription().c_str(),
 140                             gridSize[XX], gridSize[YY], gridSize[ZZ], ewaldCoeff_q, ewaldCoeff_lj));
 141
 142                     /* Running the test */
 143                     PmeSafePointer pmeSafe =
 144                             pmeInitEmpty(&inputRec, codePath, context->getDeviceInfo(),
 145                                          context->getPmeGpuProgram(), box, ewaldCoeff_q, ewaldCoeff_lj);
 146                     pmeSetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first, nonZeroGridValues);
 147                     const real cellVolume = box[0] * box[4] * box[8];
 148                     // FIXME - this is box[XX][XX] * box[YY][YY] * box[ZZ][ZZ], should be stored in the PME structure
 149                     pmePerformSolve(pmeSafe.get(), codePath, method, cellVolume, gridOrdering.first,
 150                                     computeEnergyAndVirial);
 151                     pmeFinalizeTest(pmeSafe.get(), codePath);
 152
 153                     /* Check the outputs */
 154                     TestReferenceChecker checker(refData.rootChecker());
 155
 156                     SparseComplexGridValuesOutput nonZeroGridValuesOutput =
 157                             pmeGetComplexGrid(pmeSafe.get(), codePath, gridOrdering.first);
 158                     /* Transformed grid */
 159                     TestReferenceChecker gridValuesChecker(
 160                             checker.checkCompound("NonZeroGridValues", "ComplexSpaceGrid"));
 161
 162                     real gridValuesMagnitude = 1.0;
 163                     for (const auto& point : nonZeroGridValuesOutput)
 164                     {
 165                         gridValuesMagnitude = std::max(std::fabs(point.second.re), gridValuesMagnitude);
 166                         gridValuesMagnitude = std::max(std::fabs(point.second.im), gridValuesMagnitude);
 167                     }
 168                     // Spline moduli participate 3 times in the computation; 2 is an additional factor for SIMD exp() precision
 169                     uint64_t gridUlpToleranceFactor = DIM * 2;
 170                     if (method == PmeSolveAlgorithm::LennardJones)
 171                     {
 172                         // Lennard Jones is more complex and also uses erfc(), relax more
 173                         gridUlpToleranceFactor *= 2;
 174                     }
 175                     const uint64_t splineModuliDoublePrecisionUlps =
 176                             getSplineModuliDoublePrecisionUlps(inputRec.pme_order + 1);
 177                     auto gridTolerance = relativeToleranceAsPrecisionDependentUlp(
 178                             gridValuesMagnitude, gridUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 179                             gridUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 180                     gridValuesChecker.setDefaultTolerance(gridTolerance);
 181
 182                     for (const auto& point : nonZeroGridValuesOutput)
 183                     {
 184                         // we want an additional safeguard for denormal numbers as they cause an exception in string conversion;
 185                         // however, using GMX_REAL_MIN causes an "unused item warning" for single precision builds
 186                         if (fabs(point.second.re) >= GMX_FLOAT_MIN)
 187                         {
 188                             gridValuesChecker.checkReal(point.second.re, (point.first + " re").c_str());
 189                         }
 190                         if (fabs(point.second.im) >= GMX_FLOAT_MIN)
 191                         {
 192                             gridValuesChecker.checkReal(point.second.im, (point.first + " im").c_str());
 193                         }
 194                     }
 195
 196                     if (computeEnergyAndVirial)
 197                     {
 198                         // Extract the energy and virial
 199                         const auto output =
 200                                 pmeGetReciprocalEnergyAndVirial(pmeSafe.get(), codePath, method);
 201                         const auto& energy = (method == PmeSolveAlgorithm::Coulomb)
 202                                                      ? output.coulombEnergy_
 203                                                      : output.lennardJonesEnergy_;
 204                         const auto& virial = (method == PmeSolveAlgorithm::Coulomb)
 205                                                      ? output.coulombVirial_
 206                                                      : output.lennardJonesVirial_;
 207
 208                         // These quantities are computed based on the grid values, so must have
 209                         // checking relative tolerances at least as large. Virial needs more flops
 210                         // than energy, so needs a larger tolerance.
 211
 212                         /* Energy */
 213                         double energyMagnitude = 10.0;
 214                         // TODO This factor is arbitrary, do a proper error-propagation analysis
 215                         uint64_t energyUlpToleranceFactor = gridUlpToleranceFactor * 2;
 216                         auto     energyTolerance = relativeToleranceAsPrecisionDependentUlp(
 217                                 energyMagnitude, energyUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 218                                 energyUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 219                         TestReferenceChecker energyChecker(checker);
 220                         energyChecker.setDefaultTolerance(energyTolerance);
 221                         energyChecker.checkReal(energy, "Energy");
 222
 223                         /* Virial */
 224                         double virialMagnitude = 1000.0;
 225                         // TODO This factor is arbitrary, do a proper error-propagation analysis
 226                         uint64_t virialUlpToleranceFactor = energyUlpToleranceFactor * 2;
 227                         auto     virialTolerance = relativeToleranceAsPrecisionDependentUlp(
 228                                 virialMagnitude, virialUlpToleranceFactor * c_splineModuliSinglePrecisionUlps,
 229                                 virialUlpToleranceFactor * splineModuliDoublePrecisionUlps);
 230                         TestReferenceChecker virialChecker(
 231                                 checker.checkCompound("Matrix", "Virial"));
 232                         virialChecker.setDefaultTolerance(virialTolerance);
 233                         for (int i = 0; i < DIM; i++)
 234                         {
 235                             for (int j = 0; j <= i; j++)
 236                             {
 237                                 std::string valueId = formatString("Cell %d %d", i, j);
 238                                 virialChecker.checkReal(virial[i][j], valueId.c_str());
 239                             }
 240                         }
 241                     }
 242                 }
 243             }
 244         }
 245     }
 246 };
 247
 248 /*! \brief Test for PME solving */
 249 TEST_P(PmeSolveTest, ReproducesOutputs)
 250 {
 251     EXPECT_NO_THROW_GMX(runTest());
 252 }
 253
 254 /* Valid input instances */
 255
 256 //! A couple of valid inputs for boxes.
 257 std::vector<Matrix3x3> const c_sampleBoxes{
 258     // normal box
 259     Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
 260     // triclinic box
 261     Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
 262 };
 263
 264 //! A couple of valid inputs for grid sizes
 265 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 28 }, IVec{ 9, 7, 23 } };
 266
 267 //! Moved out from instantiations for readability
 268 const auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
 269 //! Moved out from instantiations for readability
 270 const auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 271
 272 //! 2 sample complex grids - only non-zero values have to be listed
 273 std::vector<SparseComplexGridValuesInput> const c_sampleGrids{
 274     SparseComplexGridValuesInput{
 275             { IVec{ 0, 0, 0 }, t_complex{ 3.5F, 6.7F } },
 276             { IVec{ 7, 0, 0 }, t_complex{ -2.5F, -0.7F } },
 277             { IVec{ 3, 5, 7 }, t_complex{ -0.006F, 1e-8F } },
 278             { IVec{ 3, 1, 2 }, t_complex{ 0.6F, 7.9F } },
 279             { IVec{ 6, 2, 4 }, t_complex{ 30.1F, 2.45F } },
 280     },
 281     SparseComplexGridValuesInput{
 282             { IVec{ 0, 4, 0 }, t_complex{ 0.0F, 0.3F } },
 283             { IVec{ 4, 2, 7 }, t_complex{ 13.76F, -40.0F } },
 284             { IVec{ 0, 6, 7 }, t_complex{ 3.6F, 0.0F } },
 285             { IVec{ 2, 5, 10 }, t_complex{ 3.6F, 10.65F } },
 286     }
 287 };
 288
 289 //! Moved out from instantiations for readability
 290 const auto c_inputGrids = ::testing::ValuesIn(c_sampleGrids);
 291 //! Moved out from instantiations for readability
 292 const auto c_inputEpsilon_r = ::testing::Values(1.2);
 293 //! Moved out from instantiations for readability
 294 const auto c_inputEwaldCoeff_q = ::testing::Values(2.0);
 295 //! Moved out from instantiations for readability
 296 const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
 297 //! Moved out from instantiations for readability
 298 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
 299
 300 //! Instantiation of the PME solving test
 301 INSTANTIATE_TEST_CASE_P(SaneInput,
 302                         PmeSolveTest,
 303                         ::testing::Combine(c_inputBoxes,
 304                                            c_inputGridSizes,
 305                                            c_inputGrids,
 306                                            c_inputEpsilon_r,
 307                                            c_inputEwaldCoeff_q,
 308                                            c_inputEwaldCoeff_lj,
 309                                            c_inputMethods));
 310
 311 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
 312 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffQ,
 313                         PmeSolveTest,
 314                         ::testing::Combine(c_inputBoxes,
 315                                            c_inputGridSizes,
 316                                            c_inputGrids,
 317                                            c_inputEpsilon_r,
 318                                            ::testing::Values(0.4),
 319                                            c_inputEwaldCoeff_lj,
 320                                            ::testing::Values(PmeSolveAlgorithm::Coulomb)));
 321
 322 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
 323 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
 324 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
 325 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffLJ,
 326                         PmeSolveTest,
 327                         ::testing::Combine(c_inputBoxes,
 328                                            c_inputGridSizes,
 329                                            c_inputGrids,
 330                                            c_inputEpsilon_r,
 331                                            c_inputEwaldCoeff_q,
 332                                            ::testing::Values(2.35),
 333                                            ::testing::Values(PmeSolveAlgorithm::LennardJones)));
 334
 335 //! A few more instances to check that different epsilon_r actually affects results of all solvers
 336 INSTANTIATE_TEST_CASE_P(DifferentEpsilonR,
 337                         PmeSolveTest,
 338                         ::testing::Combine(c_inputBoxes,
 339                                            c_inputGridSizes,
 340                                            c_inputGrids,
 341                                            testing::Values(1.9),
 342                                            c_inputEwaldCoeff_q,
 343                                            c_inputEwaldCoeff_lj,
 344                                            c_inputMethods));
 345
 346 } // namespace
 347 } // namespace test
 348 } // namespace gmx