src/gromacs/ewald/tests/pmegathertest.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 force gathering 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 /* Valid input instances */
  66
  67 //! A couple of valid inputs for boxes.
  68 std::vector<Matrix3x3> const c_sampleBoxes{
  69     // normal box
  70     Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
  71     // triclinic box
  72     Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
  73 };
  74
  75 //! A couple of valid inputs for grid sizes
  76 std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 13, 15, 11 } };
  77 //! Random charges
  78 std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
  79                                              4.13F, 3.31F, 2.8F,  5.83F, 5.09F, 6.1F,
  80                                              2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
  81
  82 //! All the input atom gridline indices
  83 std::vector<IVec> const c_sampleGridLineIndicesFull{
  84     IVec{ 4, 2, 6 }, IVec{ 1, 4, 10 }, IVec{ 0, 6, 6 }, IVec{ 0, 1, 4 }, IVec{ 6, 3, 0 },
  85     IVec{ 7, 2, 2 }, IVec{ 8, 3, 1 },  IVec{ 4, 0, 3 }, IVec{ 0, 0, 0 }, IVec{ 8, 5, 8 },
  86     IVec{ 4, 4, 2 }, IVec{ 7, 1, 7 },  IVec{ 8, 5, 5 }, IVec{ 2, 6, 5 }, IVec{ 1, 6, 2 },
  87     IVec{ 7, 1, 8 }, IVec{ 3, 5, 1 },
  88 };
  89
  90 // Spline values/derivatives below are also generated randomly, so they are bogus,
  91 // but that should not affect the reproducibility, which we're after
  92
  93 //! A lot of bogus input spline values - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values
  94 std::vector<real> const c_sampleSplineValuesFull{
  95     0.12F, 0.81F, 0.29F, 0.22F, 0.13F, 0.19F, 0.12F, 0.8F,  0.44F, 0.38F, 0.32F, 0.36F, 0.27F,
  96     0.11F, 0.17F, 0.94F, 0.07F, 0.9F,  0.98F, 0.96F, 0.07F, 0.94F, 0.77F, 0.24F, 0.84F, 0.16F,
  97     0.77F, 0.57F, 0.52F, 0.27F, 0.39F, 0.45F, 0.6F,  0.59F, 0.44F, 0.91F, 0.97F, 0.43F, 0.24F,
  98     0.52F, 0.73F, 0.55F, 0.99F, 0.39F, 0.97F, 0.35F, 0.1F,  0.68F, 0.19F, 0.1F,  0.77F, 0.2F,
  99     0.43F, 0.69F, 0.76F, 0.32F, 0.31F, 0.94F, 0.53F, 0.6F,  0.93F, 0.57F, 0.94F, 0.88F, 0.75F,
 100     0.77F, 0.91F, 0.72F, 0.07F, 0.78F, 0.09F, 0.02F, 0.48F, 0.97F, 0.89F, 0.39F, 0.48F, 0.19F,
 101     0.02F, 0.92F, 0.8F,  0.41F, 0.53F, 0.32F, 0.38F, 0.58F, 0.36F, 0.46F, 0.92F, 0.91F, 0.01F,
 102     0.86F, 0.54F, 0.86F, 0.94F, 0.37F, 0.35F, 0.81F, 0.89F, 0.48F, 0.34F, 0.18F, 0.11F, 0.02F,
 103     0.87F, 0.95F, 0.66F, 0.67F, 0.38F, 0.45F, 0.04F, 0.94F, 0.54F, 0.76F, 0.58F, 0.83F, 0.31F,
 104     0.73F, 0.71F, 0.06F, 0.35F, 0.32F, 0.35F, 0.61F, 0.27F, 0.98F, 0.83F, 0.11F, 0.3F,  0.42F,
 105     0.95F, 0.69F, 0.58F, 0.29F, 0.1F,  0.68F, 0.94F, 0.62F, 0.51F, 0.47F, 0.04F, 0.47F, 0.34F,
 106     0.71F, 0.52F, 0.19F, 0.69F, 0.5F,  0.59F, 0.05F, 0.74F, 0.11F, 0.4F,  0.81F, 0.24F, 0.53F,
 107     0.71F, 0.07F, 0.17F, 0.41F, 0.23F, 0.78F, 0.27F, 0.1F,  0.71F, 0.36F, 0.67F, 0.6F,  0.94F,
 108     0.69F, 0.19F, 0.58F, 0.68F, 0.5F,  0.62F, 0.38F, 0.29F, 0.44F, 0.04F, 0.89F, 0.0F,  0.76F,
 109     0.22F, 0.16F, 0.08F, 0.62F, 0.51F, 0.62F, 0.83F, 0.72F, 0.96F, 0.99F, 0.4F,  0.79F, 0.83F,
 110     0.21F, 0.43F, 0.32F, 0.44F, 0.72F, 0.21F, 0.4F,  0.93F, 0.07F, 0.11F, 0.41F, 0.24F, 0.04F,
 111     0.36F, 0.15F, 0.92F, 0.08F, 0.99F, 0.35F, 0.42F, 0.7F,  0.17F, 0.39F, 0.69F, 0.0F,  0.86F,
 112     0.89F, 0.59F, 0.81F, 0.77F, 0.15F, 0.89F, 0.17F, 0.76F, 0.67F, 0.58F, 0.78F, 0.26F, 0.19F,
 113     0.69F, 0.18F, 0.46F, 0.6F,  0.69F, 0.23F, 0.34F, 0.3F,  0.64F, 0.34F, 0.6F,  0.99F, 0.69F,
 114     0.57F, 0.75F, 0.07F, 0.36F, 0.75F, 0.81F, 0.8F,  0.42F, 0.09F, 0.94F, 0.66F, 0.35F, 0.67F,
 115     0.34F, 0.66F, 0.02F, 0.47F, 0.78F, 0.21F, 0.02F, 0.18F, 0.42F, 0.2F,  0.46F, 0.34F, 0.4F,
 116     0.46F, 0.96F, 0.86F, 0.25F, 0.25F, 0.22F, 0.37F, 0.59F, 0.19F, 0.45F, 0.61F, 0.04F, 0.71F,
 117     0.77F, 0.51F, 0.77F, 0.15F, 0.78F, 0.36F, 0.62F, 0.24F, 0.86F, 0.2F,  0.77F, 0.08F, 0.09F,
 118     0.3F,  0.0F,  0.6F,  0.99F, 0.69F,
 119 };
 120
 121 //! A lot of bogus input spline derivatives - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values
 122 std::vector<real> const c_sampleSplineDerivativesFull{
 123     0.82F, 0.88F, 0.83F, 0.11F, 0.93F, 0.32F, 0.71F, 0.37F, 0.69F, 0.88F, 0.11F, 0.38F, 0.25F,
 124     0.5F,  0.36F, 0.81F, 0.78F, 0.31F, 0.66F, 0.32F, 0.27F, 0.35F, 0.53F, 0.83F, 0.08F, 0.08F,
 125     0.94F, 0.71F, 0.65F, 0.24F, 0.13F, 0.01F, 0.33F, 0.65F, 0.24F, 0.53F, 0.45F, 0.84F, 0.33F,
 126     0.97F, 0.31F, 0.7F,  0.03F, 0.31F, 0.41F, 0.76F, 0.12F, 0.3F,  0.57F, 0.65F, 0.87F, 0.99F,
 127     0.42F, 0.97F, 0.32F, 0.39F, 0.73F, 0.23F, 0.03F, 0.67F, 0.97F, 0.57F, 0.42F, 0.38F, 0.54F,
 128     0.17F, 0.53F, 0.54F, 0.18F, 0.8F,  0.76F, 0.13F, 0.29F, 0.83F, 0.77F, 0.56F, 0.4F,  0.87F,
 129     0.36F, 0.18F, 0.59F, 0.04F, 0.05F, 0.61F, 0.26F, 0.91F, 0.62F, 0.16F, 0.89F, 0.23F, 0.26F,
 130     0.59F, 0.33F, 0.2F,  0.49F, 0.41F, 0.25F, 0.4F,  0.16F, 0.83F, 0.44F, 0.82F, 0.21F, 0.95F,
 131     0.14F, 0.8F,  0.37F, 0.31F, 0.41F, 0.53F, 0.15F, 0.85F, 0.78F, 0.17F, 0.92F, 0.03F, 0.13F,
 132     0.2F,  0.03F, 0.33F, 0.87F, 0.38F, 0,     0.08F, 0.79F, 0.36F, 0.53F, 0.05F, 0.07F, 0.94F,
 133     0.23F, 0.85F, 0.13F, 0.27F, 0.23F, 0.22F, 0.26F, 0.38F, 0.15F, 0.48F, 0.18F, 0.33F, 0.23F,
 134     0.62F, 0.1F,  0.36F, 0.99F, 0.07F, 0.02F, 0.04F, 0.09F, 0.29F, 0.52F, 0.29F, 0.83F, 0.97F,
 135     0.61F, 0.81F, 0.49F, 0.56F, 0.08F, 0.09F, 0.03F, 0.65F, 0.46F, 0.1F,  0.06F, 0.06F, 0.39F,
 136     0.29F, 0.04F, 0.03F, 0.1F,  0.83F, 0.94F, 0.59F, 0.97F, 0.82F, 0.2F,  0.66F, 0.23F, 0.11F,
 137     0.03F, 0.16F, 0.27F, 0.53F, 0.94F, 0.46F, 0.43F, 0.29F, 0.97F, 0.64F, 0.46F, 0.37F, 0.43F,
 138     0.48F, 0.37F, 0.93F, 0.5F,  0.2F,  0.92F, 0.09F, 0.74F, 0.55F, 0.44F, 0.05F, 0.13F, 0.17F,
 139     0.79F, 0.44F, 0.11F, 0.6F,  0.64F, 0.05F, 0.96F, 0.3F,  0.45F, 0.47F, 0.42F, 0.74F, 0.91F,
 140     0.06F, 0.89F, 0.24F, 0.26F, 0.68F, 0.4F,  0.88F, 0.5F,  0.65F, 0.48F, 0.15F, 0.0F,  0.41F,
 141     0.67F, 0.4F,  0.31F, 0.73F, 0.77F, 0.36F, 0.26F, 0.74F, 0.46F, 0.56F, 0.78F, 0.92F, 0.32F,
 142     0.9F,  0.06F, 0.55F, 0.6F,  0.13F, 0.38F, 0.93F, 0.5F,  0.92F, 0.96F, 0.82F, 0.0F,  0.04F,
 143     0.9F,  0.55F, 0.97F, 1.0F,  0.23F, 0.46F, 0.52F, 0.49F, 0.0F,  0.32F, 0.16F, 0.4F,  0.62F,
 144     0.36F, 0.03F, 0.63F, 0.16F, 0.58F, 0.97F, 0.03F, 0.44F, 0.07F, 0.22F, 0.75F, 0.32F, 0.61F,
 145     0.94F, 0.33F, 0.7F,  0.57F, 0.5F,  0.84F, 0.7F,  0.47F, 0.18F, 0.09F, 0.25F, 0.77F, 0.94F,
 146     0.85F, 0.09F, 0.83F, 0.02F, 0.91F,
 147 };
 148
 149 //! 2 c_sample grids - only non-zero values have to be listed
 150 std::vector<SparseRealGridValuesInput> const c_sampleGrids{ SparseRealGridValuesInput{
 151                                                                     { IVec{ 0, 0, 0 }, 3.5F },
 152                                                                     { IVec{ 7, 0, 0 }, -2.5F },
 153                                                                     { IVec{ 3, 5, 7 }, -0.006F },
 154                                                                     { IVec{ 1, 6, 7 }, -2.76F },
 155                                                                     { IVec{ 3, 1, 2 }, 0.6F },
 156                                                                     { IVec{ 6, 2, 4 }, 7.1F },
 157                                                                     { IVec{ 4, 5, 6 }, 4.1F },
 158                                                                     { IVec{ 4, 4, 6 }, -3.7F },
 159                                                             },
 160                                                             SparseRealGridValuesInput{
 161                                                                     { IVec{ 0, 4, 0 }, 6.F },
 162                                                                     { IVec{ 4, 2, 7 }, 13.76F },
 163                                                                     { IVec{ 0, 6, 7 }, 3.6F },
 164                                                                     { IVec{ 3, 2, 8 }, 0.61F },
 165                                                                     { IVec{ 5, 4, 3 }, 2.1F },
 166                                                                     { IVec{ 2, 5, 10 }, 3.6F },
 167                                                                     { IVec{ 5, 3, 6 }, 2.1F },
 168                                                                     { IVec{ 6, 6, 6 }, 6.1F },
 169                                                             } };
 170
 171 //! Input forces for reduction
 172 std::vector<RVec> const c_sampleForcesFull{
 173     RVec{ 0.02F, 0.87F, 0.95F }, RVec{ 0.66F, 0.67F, 0.38F }, RVec{ 0.45F, 0.04F, 0.94F },
 174     RVec{ 0.54F, 0.76F, 0.58F }, RVec{ 0.83F, 0.31F, 0.73F }, RVec{ 0.71F, 0.06F, 0.35F },
 175     RVec{ 0.32F, 0.35F, 0.61F }, RVec{ 0.27F, 0.98F, 0.83F }, RVec{ 0.11F, 0.3F, 0.42F },
 176     RVec{ 0.95F, 0.69F, 0.58F }, RVec{ 0.29F, 0.1F, 0.68F },  RVec{ 0.94F, 0.62F, 0.51F },
 177     RVec{ 0.47F, 0.04F, 0.47F }, RVec{ 0.34F, 0.71F, 0.52F }
 178 };
 179
 180 //! PME orders to test
 181 std::vector<int> const pmeOrders{ 3, 4, 5 };
 182 //! Atom counts to test
 183 std::vector<size_t> const atomCounts{ 1, 2, 13 };
 184
 185 /* Helper structures for test input */
 186
 187 //! A structure for all the spline data which depends in size both on the PME order and atom count
 188 struct AtomAndPmeOrderSizedData
 189 {
 190     //! Spline values
 191     SplineParamsVector splineValues;
 192     //! Spline derivatives
 193     SplineParamsVector splineDerivatives;
 194 };
 195
 196 //! A structure for all the input atom data which depends in size on atom count - including a range of spline data for different PME orders
 197 struct AtomSizedData
 198 {
 199     //! Gridline indices
 200     GridLineIndicesVector gridLineIndices;
 201     //! Charges
 202     ChargesVector charges;
 203     //! Coordinates
 204     CoordinatesVector coordinates;
 205     //! Spline data for different orders
 206     std::map<int, AtomAndPmeOrderSizedData> splineDataByPmeOrder;
 207 };
 208
 209 //! A range of the test input data sets, uniquely identified by the atom count
 210 typedef std::map<size_t, AtomSizedData> InputDataByAtomCount;
 211
 212 /*! \brief Convenience typedef of the test input parameters - unit cell box, PME interpolation
 213  * order, grid dimensions, grid values, overwriting/reducing the input forces, atom count.
 214  *
 215  * The rest of the atom-related input data - gridline indices, spline theta values, spline dtheta
 216  * values, atom charges - is looked up in the inputAtomDataSets_ test fixture variable.
 217  */
 218 typedef std::tuple<Matrix3x3, int, IVec, SparseRealGridValuesInput, size_t> GatherInputParameters;
 219
 220 //! Test fixture
 221 class PmeGatherTest : public ::testing::TestWithParam<GatherInputParameters>
 222 {
 223 private:
 224     //! Storage of all the input atom datasets
 225     static InputDataByAtomCount s_inputAtomDataSets_;
 226
 227 public:
 228     PmeGatherTest() = default;
 229     //! Sets the input atom data references and programs once
 230     static void SetUpTestSuite()
 231     {
 232         size_t start = 0;
 233         for (auto atomCount : atomCounts)
 234         {
 235             AtomSizedData atomData;
 236             atomData.gridLineIndices =
 237                     GridLineIndicesVector(c_sampleGridLineIndicesFull).subArray(start, atomCount);
 238             atomData.charges = ChargesVector(c_sampleChargesFull).subArray(start, atomCount);
 239             start += atomCount;
 240             atomData.coordinates.resize(atomCount, RVec{ 1e6, 1e7, -1e8 });
 241             /* The coordinates are intentionally bogus in this test - only the size matters; the gridline indices are fed directly as inputs */
 242             for (auto pmeOrder : pmeOrders)
 243             {
 244                 AtomAndPmeOrderSizedData splineData;
 245                 const size_t             dimSize = atomCount * pmeOrder;
 246                 for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
 247                 {
 248                     splineData.splineValues[dimIndex] =
 249                             SplineParamsDimVector(c_sampleSplineValuesFull).subArray(dimIndex * dimSize, dimSize);
 250                     splineData.splineDerivatives[dimIndex] =
 251                             SplineParamsDimVector(c_sampleSplineDerivativesFull).subArray(dimIndex * dimSize, dimSize);
 252                 }
 253                 atomData.splineDataByPmeOrder[pmeOrder] = splineData;
 254             }
 255             s_inputAtomDataSets_[atomCount] = atomData;
 256         }
 257         s_pmeTestHardwareContexts = createPmeTestHardwareContextList();
 258     }
 259
 260     //! The test
 261     static void runTest()
 262     {
 263         /* Getting the input */
 264         Matrix3x3                 box;
 265         int                       pmeOrder;
 266         IVec                      gridSize;
 267         size_t                    atomCount;
 268         SparseRealGridValuesInput nonZeroGridValues;
 269         std::tie(box, pmeOrder, gridSize, nonZeroGridValues, atomCount) = GetParam();
 270         auto inputAtomData       = s_inputAtomDataSets_[atomCount];
 271         auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder];
 272
 273         /* Storing the input where it's needed, running the test */
 274         t_inputrec inputRec;
 275         inputRec.nkx         = gridSize[XX];
 276         inputRec.nky         = gridSize[YY];
 277         inputRec.nkz         = gridSize[ZZ];
 278         inputRec.pme_order   = pmeOrder;
 279         inputRec.coulombtype = CoulombInteractionType::Pme;
 280         inputRec.epsilon_r   = 1.0;
 281
 282         TestReferenceData refData;
 283         for (const auto& pmeTestHardwareContext : s_pmeTestHardwareContexts)
 284         {
 285             pmeTestHardwareContext->activate();
 286             CodePath   codePath       = pmeTestHardwareContext->codePath();
 287             const bool supportedInput = pmeSupportsInputForMode(
 288                     *getTestHardwareEnvironment()->hwinfo(), &inputRec, codePath);
 289             if (!supportedInput)
 290             {
 291                 /* Testing the failure for the unsupported input */
 292                 EXPECT_THROW_GMX(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box),
 293                                  NotImplementedError);
 294                 continue;
 295             }
 296
 297             /* Describing the test uniquely */
 298             SCOPED_TRACE(
 299                     formatString("Testing force gathering on %s for PME grid size %d %d %d"
 300                                  ", order %d, %zu atoms",
 301                                  pmeTestHardwareContext->description().c_str(),
 302                                  gridSize[XX],
 303                                  gridSize[YY],
 304                                  gridSize[ZZ],
 305                                  pmeOrder,
 306                                  atomCount));
 307
 308             PmeSafePointer                          pmeSafe = pmeInitWrapper(&inputRec,
 309                                                     codePath,
 310                                                     pmeTestHardwareContext->deviceContext(),
 311                                                     pmeTestHardwareContext->deviceStream(),
 312                                                     pmeTestHardwareContext->pmeGpuProgram(),
 313                                                     box);
 314             std::unique_ptr<StatePropagatorDataGpu> stateGpu =
 315                     (codePath == CodePath::GPU)
 316                             ? makeStatePropagatorDataGpu(*pmeSafe.get(),
 317                                                          pmeTestHardwareContext->deviceContext(),
 318                                                          pmeTestHardwareContext->deviceStream())
 319                             : nullptr;
 320
 321             pmeInitAtoms(pmeSafe.get(),
 322                          stateGpu.get(),
 323                          codePath,
 324                          inputAtomData.coordinates,
 325                          inputAtomData.charges);
 326
 327             /* Setting some more inputs */
 328             pmeSetRealGrid(pmeSafe.get(), codePath, nonZeroGridValues);
 329             pmeSetGridLineIndices(pmeSafe.get(), codePath, inputAtomData.gridLineIndices);
 330             for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
 331             {
 332                 pmeSetSplineData(pmeSafe.get(),
 333                                  codePath,
 334                                  inputAtomSplineData.splineValues[dimIndex],
 335                                  PmeSplineDataType::Values,
 336                                  dimIndex);
 337                 pmeSetSplineData(pmeSafe.get(),
 338                                  codePath,
 339                                  inputAtomSplineData.splineDerivatives[dimIndex],
 340                                  PmeSplineDataType::Derivatives,
 341                                  dimIndex);
 342             }
 343
 344             /* Explicitly copying the sample forces to be able to modify them */
 345             auto inputForcesFull(c_sampleForcesFull);
 346             GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
 347             auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
 348
 349             /* Running the force gathering itself */
 350             pmePerformGather(pmeSafe.get(), codePath, forces);
 351             pmeFinalizeTest(pmeSafe.get(), codePath);
 352
 353             /* Check the output forces correctness */
 354             TestReferenceChecker forceChecker(refData.rootChecker());
 355             const auto           ulpTolerance = 3 * pmeOrder;
 356             forceChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpTolerance));
 357             forceChecker.checkSequence(forces.begin(), forces.end(), "Forces");
 358         }
 359     }
 360
 361     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 362 };
 363
 364 std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeGatherTest::s_pmeTestHardwareContexts;
 365
 366 // An instance of static atom data
 367 InputDataByAtomCount PmeGatherTest::s_inputAtomDataSets_;
 368
 369 //! Test for PME force gathering
 370 TEST_P(PmeGatherTest, ReproducesOutputs)
 371 {
 372     EXPECT_NO_THROW_GMX(runTest());
 373 }
 374
 375 //! Instantiation of the PME gathering test
 376 INSTANTIATE_TEST_SUITE_P(SaneInput,
 377                          PmeGatherTest,
 378                          ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
 379                                             ::testing::ValuesIn(pmeOrders),
 380                                             ::testing::ValuesIn(c_sampleGridSizes),
 381                                             ::testing::ValuesIn(c_sampleGrids),
 382                                             ::testing::ValuesIn(atomCounts)));
 383
 384 } // namespace
 385 } // namespace test
 386 } // namespace gmx