src/gromacs/mdlib/tests/leapfrogtestrunners.cpp

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  35 /*! \internal \file
  36  * \brief Runner for CPU-based implementation of the integrator.
  37  *
  38  * \author Artem Zhmurov <zhmurov@gmail.com>
  39  * \ingroup module_mdlib
  40  */
  41 #include "gmxpre.h"
  42
  43 #include "leapfrogtestrunners.h"
  44
  45 #include "config.h"
  46
  47 #include <assert.h>
  48
  49 #include <cmath>
  50
  51 #include <algorithm>
  52 #include <unordered_map>
  53 #include <vector>
  54
  55 #include "gromacs/math/vec.h"
  56 #include "gromacs/math/vectypes.h"
  57 #include "gromacs/mdlib/gmx_omp_nthreads.h"
  58 #include "gromacs/mdlib/update.h"
  59 #include "gromacs/mdtypes/group.h"
  60 #include "gromacs/mdtypes/mdatom.h"
  61 #include "gromacs/utility/arrayref.h"
  62
  63 #include "testutils/testasserts.h"
  64
  65 #include "leapfrogtestdata.h"
  66
  67
  68 namespace gmx
  69 {
  70 namespace test
  71 {
  72
  73 void integrateLeapFrogSimple(LeapFrogTestData* testData, int numSteps)
  74 {
  75     testData->state_.x.resizeWithPadding(testData->numAtoms_);
  76     testData->state_.v.resizeWithPadding(testData->numAtoms_);
  77     for (int i = 0; i < testData->numAtoms_; i++)
  78     {
  79         testData->state_.x[i] = testData->x_[i];
  80         testData->state_.v[i] = testData->v_[i];
  81     }
  82
  83     gmx_omp_nthreads_set(emntUpdate, 1);
  84
  85     for (int step = 0; step < numSteps; step++)
  86     {
  87         testData->update_->update_coords(
  88                 testData->inputRecord_, step, &testData->mdAtoms_, &testData->state_, testData->f_,
  89                 testData->forceCalculationData_, &testData->kineticEnergyData_,
  90                 testData->velocityScalingMatrix_, etrtNONE, nullptr, false);
  91         testData->update_->finish_update(testData->inputRecord_, &testData->mdAtoms_,
  92                                          &testData->state_, nullptr, false);
  93     }
  94     auto xp = makeArrayRef(*testData->update_->xp()).subArray(0, testData->numAtoms_);
  95     for (int i = 0; i < testData->numAtoms_; i++)
  96     {
  97         for (int d = 0; d < DIM; d++)
  98         {
  99             testData->x_[i][d]      = testData->state_.x[i][d];
 100             testData->v_[i][d]      = testData->state_.v[i][d];
 101             testData->xPrime_[i][d] = xp[i][d];
 102         }
 103     }
 104 }
 105
 106 #if !GMX_GPU_CUDA
 107
 108 void integrateLeapFrogGpu(gmx_unused LeapFrogTestData* testData, gmx_unused int numSteps)
 109 {
 110     FAIL() << "Dummy Leap-Frog CUDA function was called instead of the real one.";
 111 }
 112
 113 #endif // !GMX_GPU_CUDA
 114
 115 } // namespace test
 116 } // namespace gmx