src/gromacs/ewald/tests/pmegathertest.cpp

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  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/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 /* 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 once
 230     static void SetUpTestCase()
 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     }
 258     //! The test
 259     void runTest()
 260     {
 261         /* Getting the input */
 262         Matrix3x3                 box;
 263         int                       pmeOrder;
 264         IVec                      gridSize;
 265         size_t                    atomCount;
 266         SparseRealGridValuesInput nonZeroGridValues;
 267         std::tie(box, pmeOrder, gridSize, nonZeroGridValues, atomCount) = GetParam();
 268         auto inputAtomData       = s_inputAtomDataSets_[atomCount];
 269         auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder];
 270
 271         /* Storing the input where it's needed, running the test */
 272         t_inputrec inputRec;
 273         inputRec.nkx         = gridSize[XX];
 274         inputRec.nky         = gridSize[YY];
 275         inputRec.nkz         = gridSize[ZZ];
 276         inputRec.pme_order   = pmeOrder;
 277         inputRec.coulombtype = eelPME;
 278         inputRec.epsilon_r   = 1.0;
 279
 280         TestReferenceData refData;
 281         for (const auto& context : getPmeTestEnv()->getHardwareContexts())
 282         {
 283             CodePath   codePath = context->codePath();
 284             const bool supportedInput =
 285                     pmeSupportsInputForMode(*getPmeTestEnv()->hwinfo(), &inputRec, codePath);
 286             if (!supportedInput)
 287             {
 288                 /* Testing the failure for the unsupported input */
 289                 EXPECT_THROW_GMX(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, nullptr, box),
 290                                  NotImplementedError);
 291                 continue;
 292             }
 293
 294             /* Describing the test uniquely */
 295             SCOPED_TRACE(
 296                     formatString("Testing force gathering with %s %sfor PME grid size %d %d %d"
 297                                  ", order %d, %zu atoms",
 298                                  codePathToString(codePath), context->description().c_str(),
 299                                  gridSize[XX], gridSize[YY], gridSize[ZZ], pmeOrder, atomCount));
 300
 301             PmeSafePointer pmeSafe =
 302                     pmeInitWrapper(&inputRec, codePath, context->deviceContext(),
 303                                    context->deviceStream(), context->pmeGpuProgram(), box);
 304             std::unique_ptr<StatePropagatorDataGpu> stateGpu =
 305                     (codePath == CodePath::GPU)
 306                             ? makeStatePropagatorDataGpu(*pmeSafe.get(), context->deviceContext(),
 307                                                          context->deviceStream())
 308                             : nullptr;
 309
 310             pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, inputAtomData.coordinates,
 311                          inputAtomData.charges);
 312
 313             /* Setting some more inputs */
 314             pmeSetRealGrid(pmeSafe.get(), codePath, nonZeroGridValues);
 315             pmeSetGridLineIndices(pmeSafe.get(), codePath, inputAtomData.gridLineIndices);
 316             for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
 317             {
 318                 pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineValues[dimIndex],
 319                                  PmeSplineDataType::Values, dimIndex);
 320                 pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineDerivatives[dimIndex],
 321                                  PmeSplineDataType::Derivatives, dimIndex);
 322             }
 323
 324             /* Explicitly copying the sample forces to be able to modify them */
 325             auto inputForcesFull(c_sampleForcesFull);
 326             GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
 327             auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
 328
 329             /* Running the force gathering itself */
 330             pmePerformGather(pmeSafe.get(), codePath, forces);
 331             pmeFinalizeTest(pmeSafe.get(), codePath);
 332
 333             /* Check the output forces correctness */
 334             TestReferenceChecker forceChecker(refData.rootChecker());
 335             const auto           ulpTolerance = 3 * pmeOrder;
 336             forceChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpTolerance));
 337             forceChecker.checkSequence(forces.begin(), forces.end(), "Forces");
 338         }
 339     }
 340 };
 341
 342 // An instance of static atom data
 343 InputDataByAtomCount PmeGatherTest::s_inputAtomDataSets_;
 344
 345 //! Test for PME force gathering
 346 TEST_P(PmeGatherTest, ReproducesOutputs)
 347 {
 348     EXPECT_NO_THROW_GMX(runTest());
 349 }
 350
 351 //! Instantiation of the PME gathering test
 352 INSTANTIATE_TEST_CASE_P(SaneInput,
 353                         PmeGatherTest,
 354                         ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
 355                                            ::testing::ValuesIn(pmeOrders),
 356                                            ::testing::ValuesIn(c_sampleGridSizes),
 357                                            ::testing::ValuesIn(c_sampleGrids),
 358                                            ::testing::ValuesIn(atomCounts)));
 359
 360 } // namespace
 361 } // namespace test
 362 } // namespace gmx