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36 * \brief Runner for CUDA version of the integrator
38 * Handles GPU data management and actual numerical integration.
40 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
45 #include "leapfrogtestrunners.h"
52 #include <unordered_map>
55 #include "gromacs/gpu_utils/devicebuffer.cuh"
56 #include "gromacs/gpu_utils/gpu_utils.h"
57 #include "gromacs/math/vec.h"
58 #include "gromacs/mdlib/leapfrog_gpu.cuh"
59 #include "gromacs/mdlib/stat.h"
60 #include "gromacs/mdtypes/group.h"
67 void integrateLeapFrogGpu(LeapFrogTestData* testData, int numSteps)
69 int numAtoms = testData->numAtoms_;
71 float3* h_x = reinterpret_cast<float3*>(testData->x_.data());
72 float3* h_xp = reinterpret_cast<float3*>(testData->xPrime_.data());
73 float3* h_v = reinterpret_cast<float3*>(testData->v_.data());
74 float3* h_f = reinterpret_cast<float3*>(testData->f_.data());
76 float3 *d_x, *d_xp, *d_v, *d_f;
78 allocateDeviceBuffer(&d_x, numAtoms, nullptr);
79 allocateDeviceBuffer(&d_xp, numAtoms, nullptr);
80 allocateDeviceBuffer(&d_v, numAtoms, nullptr);
81 allocateDeviceBuffer(&d_f, numAtoms, nullptr);
83 copyToDeviceBuffer(&d_x, h_x, 0, numAtoms, nullptr, GpuApiCallBehavior::Sync, nullptr);
84 copyToDeviceBuffer(&d_xp, h_xp, 0, numAtoms, nullptr, GpuApiCallBehavior::Sync, nullptr);
85 copyToDeviceBuffer(&d_v, h_v, 0, numAtoms, nullptr, GpuApiCallBehavior::Sync, nullptr);
86 copyToDeviceBuffer(&d_f, h_f, 0, numAtoms, nullptr, GpuApiCallBehavior::Sync, nullptr);
88 auto integrator = std::make_unique<LeapFrogGpu>(nullptr);
90 integrator->set(testData->mdAtoms_, testData->numTCoupleGroups_, testData->mdAtoms_.cTC);
92 bool doTempCouple = testData->numTCoupleGroups_ > 0;
93 for (int step = 0; step < numSteps; step++)
95 // This follows the logic of the CPU-based implementation
96 bool doPressureCouple = testData->doPressureCouple_
97 && do_per_step(step + testData->inputRecord_.nstpcouple - 1,
98 testData->inputRecord_.nstpcouple);
99 integrator->integrate(d_x, d_xp, d_v, d_f, testData->timestep_, doTempCouple,
100 testData->kineticEnergyData_.tcstat, doPressureCouple,
101 testData->dtPressureCouple_, testData->velocityScalingMatrix_);
104 copyFromDeviceBuffer(h_xp, &d_x, 0, numAtoms, nullptr, GpuApiCallBehavior::Sync, nullptr);
105 copyFromDeviceBuffer(h_v, &d_v, 0, numAtoms, nullptr, GpuApiCallBehavior::Sync, nullptr);
107 freeDeviceBuffer(&d_x);
108 freeDeviceBuffer(&d_xp);
109 freeDeviceBuffer(&d_v);
110 freeDeviceBuffer(&d_f);