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/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 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         s_pmeTestHardwareContexts = createPmeTestHardwareContextList();
 258     }
 259
 260     //! The test
 261     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 = eelPME;
 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(), gridSize[XX],
 302                                  gridSize[YY], gridSize[ZZ], pmeOrder, atomCount));
 303
 304             PmeSafePointer pmeSafe =
 305                     pmeInitWrapper(&inputRec, codePath, pmeTestHardwareContext->deviceContext(),
 306                                    pmeTestHardwareContext->deviceStream(),
 307                                    pmeTestHardwareContext->pmeGpuProgram(), box);
 308             std::unique_ptr<StatePropagatorDataGpu> stateGpu =
 309                     (codePath == CodePath::GPU)
 310                             ? makeStatePropagatorDataGpu(*pmeSafe.get(),
 311                                                          pmeTestHardwareContext->deviceContext(),
 312                                                          pmeTestHardwareContext->deviceStream())
 313                             : nullptr;
 314
 315             pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, inputAtomData.coordinates,
 316                          inputAtomData.charges);
 317
 318             /* Setting some more inputs */
 319             pmeSetRealGrid(pmeSafe.get(), codePath, nonZeroGridValues);
 320             pmeSetGridLineIndices(pmeSafe.get(), codePath, inputAtomData.gridLineIndices);
 321             for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
 322             {
 323                 pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineValues[dimIndex],
 324                                  PmeSplineDataType::Values, dimIndex);
 325                 pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineDerivatives[dimIndex],
 326                                  PmeSplineDataType::Derivatives, dimIndex);
 327             }
 328
 329             /* Explicitly copying the sample forces to be able to modify them */
 330             auto inputForcesFull(c_sampleForcesFull);
 331             GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
 332             auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
 333
 334             /* Running the force gathering itself */
 335             pmePerformGather(pmeSafe.get(), codePath, forces);
 336             pmeFinalizeTest(pmeSafe.get(), codePath);
 337
 338             /* Check the output forces correctness */
 339             TestReferenceChecker forceChecker(refData.rootChecker());
 340             const auto           ulpTolerance = 3 * pmeOrder;
 341             forceChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpTolerance));
 342             forceChecker.checkSequence(forces.begin(), forces.end(), "Forces");
 343         }
 344     }
 345
 346     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 347 };
 348
 349 std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeGatherTest::s_pmeTestHardwareContexts;
 350
 351 // An instance of static atom data
 352 InputDataByAtomCount PmeGatherTest::s_inputAtomDataSets_;
 353
 354 //! Test for PME force gathering
 355 TEST_P(PmeGatherTest, ReproducesOutputs)
 356 {
 357     EXPECT_NO_THROW_GMX(runTest());
 358 }
 359
 360 //! Instantiation of the PME gathering test
 361 INSTANTIATE_TEST_CASE_P(SaneInput,
 362                         PmeGatherTest,
 363                         ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
 364                                            ::testing::ValuesIn(pmeOrders),
 365                                            ::testing::ValuesIn(c_sampleGridSizes),
 366                                            ::testing::ValuesIn(c_sampleGrids),
 367                                            ::testing::ValuesIn(atomCounts)));
 368
 369 } // namespace
 370 } // namespace test
 371 } // namespace gmx