src/gromacs/ewald/tests/pmesolvetest.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2016,2017, 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         //! Default constructor
  76         PmeSolveTest() = default;
  77
  78         //! The test
  79         void runTest()
  80         {
  81             /* Getting the input */
  82             Matrix3x3                      box;
  83             IVec                           gridSize;
  84             SparseComplexGridValuesInput   nonZeroGridValues;
  85             double                         epsilon_r;
  86             double                         ewaldCoeff_q;
  87             double                         ewaldCoeff_lj;
  88             PmeSolveAlgorithm              method;
  89             std::tie(box, gridSize, nonZeroGridValues, epsilon_r, ewaldCoeff_q, ewaldCoeff_lj, method) = 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:
 102                     break;
 103
 104                 case PmeSolveAlgorithm::LennardJones:
 105                     inputRec.vdwtype = evdwPME;
 106                     break;
 107
 108                 default:
 109                     GMX_THROW(InternalError("Unknown PME solver"));
 110             }
 111
 112             TestReferenceData                     refData;
 113             const std::map<CodePath, std::string> modesToTest = {{CodePath::CPU, "CPU"}};
 114             for (const auto &mode : modesToTest)
 115             {
 116                 std::map<GridOrdering, std::string> gridOrderingsToTest = {{GridOrdering::YZX, "YZX"}};
 117                 for (const auto &gridOrdering : gridOrderingsToTest)
 118                 {
 119                     for (bool computeEnergyAndVirial : {false, true})
 120                     {
 121                         /* Describing the test*/
 122                         SCOPED_TRACE(formatString("Testing solving (%s, %s, %s energy/virial) with %s for PME grid size %d %d %d, Ewald coefficients %g %g",
 123                                                   (method == PmeSolveAlgorithm::LennardJones) ? "Lennard-Jones" : "Coulomb",
 124                                                   gridOrdering.second.c_str(), computeEnergyAndVirial ? "with" : "without",
 125                                                   mode.second.c_str(),
 126                                                   gridSize[XX], gridSize[YY], gridSize[ZZ],
 127                                                   ewaldCoeff_q, ewaldCoeff_lj
 128                                                   ));
 129
 130                         /* Running the test */
 131                         PmeSafePointer pmeSafe = pmeInitEmpty(&inputRec, mode.first, nullptr, box, ewaldCoeff_q, ewaldCoeff_lj);
 132                         pmeSetComplexGrid(pmeSafe.get(), mode.first, gridOrdering.first, nonZeroGridValues);
 133                         const real     cellVolume = box[0] * box[4] * box[8];
 134                         //FIXME - this is box[XX][XX] * box[YY][YY] * box[ZZ][ZZ], should be stored in the PME structure
 135                         pmePerformSolve(pmeSafe.get(), mode.first, method, cellVolume, gridOrdering.first, computeEnergyAndVirial);
 136
 137                         /* Check the outputs */
 138                         TestReferenceChecker checker(refData.rootChecker());
 139                         const auto           ulpTolerance = 200;
 140                         checker.setDefaultTolerance(relativeToleranceAsUlp(10.0, ulpTolerance));
 141
 142                         SparseComplexGridValuesOutput nonZeroGridValuesOutput = pmeGetComplexGrid(pmeSafe.get(), mode.first, gridOrdering.first);
 143                         /* Transformed grid */
 144                         TestReferenceChecker          gridValuesChecker(checker.checkCompound("NonZeroGridValues", "ComplexSpaceGrid"));
 145                         const auto                    ulpToleranceGrid = 50;
 146                         gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
 147                         for (const auto &point : nonZeroGridValuesOutput)
 148                         {
 149                             // we want an additional safeguard for denormal numbers as they cause an exception in string conversion;
 150                             // however, using GMX_REAL_MIN causes an "unused item warning" for single precision builds
 151                             if (fabs(point.second.re) >= GMX_FLOAT_MIN)
 152                             {
 153                                 gridValuesChecker.checkReal(point.second.re, (point.first + " re").c_str());
 154                             }
 155                             if (fabs(point.second.im) >= GMX_FLOAT_MIN)
 156                             {
 157                                 gridValuesChecker.checkReal(point.second.im, (point.first + " im").c_str());
 158                             }
 159                         }
 160
 161                         if (computeEnergyAndVirial)
 162                         {
 163                             real       energy;
 164                             Matrix3x3  virial;
 165                             std::tie(energy, virial) = pmeGetReciprocalEnergyAndVirial(pmeSafe.get(), mode.first, method);
 166                             /* Energy */
 167                             checker.checkReal(energy, "Energy");
 168                             /* Virial */
 169                             TestReferenceChecker virialChecker(checker.checkCompound("Matrix", "Virial"));
 170                             virialChecker.setDefaultTolerance(relativeToleranceAsUlp(1000, 30));
 171                             for (int i = 0; i < DIM; i++)
 172                             {
 173                                 for (int j = 0; j <= i; j++)
 174                                 {
 175                                     std::string valueId = formatString("Cell %d %d", i, j);
 176                                     virialChecker.checkReal(virial[i * DIM + j], valueId.c_str());
 177                                 }
 178                             }
 179                         }
 180                     }
 181                 }
 182             }
 183         }
 184 };
 185
 186 /*! \brief Test for PME solving */
 187 TEST_P(PmeSolveTest, ReproducesOutputs)
 188 {
 189     EXPECT_NO_THROW(runTest());
 190 }
 191
 192 /* Valid input instances */
 193
 194 //! A couple of valid inputs for boxes.
 195 static std::vector<Matrix3x3> const c_sampleBoxes
 196 {
 197     // normal box
 198     Matrix3x3 {{
 199                    8.0f, 0.0f, 0.0f,
 200                    0.0f, 3.4f, 0.0f,
 201                    0.0f, 0.0f, 2.0f
 202                }},
 203     // triclinic box
 204     Matrix3x3 {{
 205                    7.0f, 0.0f, 0.0f,
 206                    0.0f, 4.1f, 0.0f,
 207                    3.5f, 2.0f, 12.2f
 208                }},
 209 };
 210
 211 //! A couple of valid inputs for grid sizes
 212 static std::vector<IVec> const c_sampleGridSizes
 213 {
 214     IVec {
 215         16, 12, 28
 216     },
 217     IVec {
 218         9, 7, 23
 219     }
 220 };
 221
 222 //! Moved out from instantiations for readability
 223 const auto c_inputBoxes     = ::testing::ValuesIn(c_sampleBoxes);
 224 //! Moved out from instantiations for readability
 225 const auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
 226
 227 //! 2 sample complex grids - only non-zero values have to be listed
 228 static std::vector<SparseComplexGridValuesInput> const c_sampleGrids
 229 {
 230     SparseComplexGridValuesInput {{
 231                                       IVec {
 232                                           0, 0, 0
 233                                       }, t_complex {
 234                                           3.5f, 6.7f
 235                                       }
 236                                   }, {
 237                                       IVec {
 238                                           7, 0, 0
 239                                       }, t_complex {
 240                                           -2.5f, -0.7f
 241                                       }
 242                                   }, {
 243                                       IVec {
 244                                           3, 5, 7
 245                                       }, t_complex {
 246                                           -0.006f, 1e-8f
 247                                       }
 248                                   }, {
 249                                       IVec {
 250                                           3, 1, 2
 251                                       }, t_complex {
 252                                           0.6f, 7.9f
 253                                       }
 254                                   },  {
 255                                       IVec {
 256                                           6, 2, 4
 257                                       }, t_complex {
 258                                           30.1f, 2.45f
 259                                       }
 260                                   }, },
 261     SparseComplexGridValuesInput {{
 262                                       IVec {
 263                                           0, 4, 0
 264                                       }, t_complex {
 265                                           0.0f, 0.3f
 266                                       }
 267                                   }, {
 268                                       IVec {
 269                                           4, 2, 7
 270                                       }, t_complex {
 271                                           13.76f, -40.0f
 272                                       }
 273                                   }, {
 274                                       IVec {
 275                                           0, 6, 7
 276                                       }, t_complex {
 277                                           3.6f, 0.0f
 278                                       }
 279                                   }, {
 280                                       IVec {
 281                                           2, 5, 10
 282                                       }, t_complex {
 283                                           3.6f, 10.65f
 284                                       }
 285                                   }, }
 286 };
 287
 288 //! Moved out from instantiations for readability
 289 const auto c_inputGrids = ::testing::ValuesIn(c_sampleGrids);
 290 //! Moved out from instantiations for readability
 291 const auto c_inputEpsilon_r = ::testing::Values(1.2);
 292 //! Moved out from instantiations for readability
 293 const auto c_inputEwaldCoeff_q = ::testing::Values(2.0);
 294 //! Moved out from instantiations for readability
 295 const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
 296 //! Moved out from instantiations for readability
 297 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
 298
 299 //! Instantiation of the PME solving test
 300 INSTANTIATE_TEST_CASE_P(SaneInput, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 301                                                                     c_inputEpsilon_r, c_inputEwaldCoeff_q, c_inputEwaldCoeff_lj, c_inputMethods));
 302
 303 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
 304 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffQ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 305                                                                                c_inputEpsilon_r, ::testing::Values(0.4), c_inputEwaldCoeff_lj,
 306                                                                                    ::testing::Values(PmeSolveAlgorithm::Coulomb)));
 307
 308 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
 309 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
 310 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
 311 INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffLJ, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 312                                                                                 c_inputEpsilon_r, c_inputEwaldCoeff_q, ::testing::Values(2.35),
 313                                                                                     ::testing::Values(PmeSolveAlgorithm::LennardJones)));
 314
 315 //! A few more instances to check that different epsilon_r actually affects results of all solvers
 316 INSTANTIATE_TEST_CASE_P(DifferentEpsilonR, PmeSolveTest, ::testing::Combine(c_inputBoxes, c_inputGridSizes, c_inputGrids,
 317                                                                             testing::Values(1.9), c_inputEwaldCoeff_q, c_inputEwaldCoeff_lj,
 318                                                                             c_inputMethods));
 319
 320 }
 321 }
 322 }