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36 * \brief Runner for GPU version of the integrator
38 * Handles GPU data management and actual numerical integration.
40 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
47 #include <gtest/gtest.h>
49 #include "leapfrogtestrunners.h"
52 # include "gromacs/gpu_utils/devicebuffer.cuh"
55 # include "gromacs/gpu_utils/devicebuffer_sycl.h"
59 # include "gromacs/mdlib/leapfrog_gpu.h"
62 #include "gromacs/hardware/device_information.h"
63 #include "gromacs/mdlib/stat.h"
71 void LeapFrogDeviceTestRunner::integrate(LeapFrogTestData* testData, int numSteps)
73 const DeviceContext& deviceContext = testDevice_.deviceContext();
74 const DeviceStream& deviceStream = testDevice_.deviceStream();
75 setActiveDevice(testDevice_.deviceInfo());
77 int numAtoms = testData->numAtoms_;
79 static_assert(sizeof(float3) == sizeof(*testData->x_.data()), "Incompatible types");
81 float3* h_x = reinterpret_cast<float3*>(testData->x_.data());
82 float3* h_xp = reinterpret_cast<float3*>(testData->xPrime_.data());
83 float3* h_v = reinterpret_cast<float3*>(testData->v_.data());
84 float3* h_f = reinterpret_cast<float3*>(testData->f_.data());
86 DeviceBuffer<float3> d_x, d_xp, d_v, d_f;
88 allocateDeviceBuffer(&d_x, numAtoms, deviceContext);
89 allocateDeviceBuffer(&d_xp, numAtoms, deviceContext);
90 allocateDeviceBuffer(&d_v, numAtoms, deviceContext);
91 allocateDeviceBuffer(&d_f, numAtoms, deviceContext);
93 copyToDeviceBuffer(&d_x, h_x, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
94 copyToDeviceBuffer(&d_xp, h_xp, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
95 copyToDeviceBuffer(&d_v, h_v, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
96 copyToDeviceBuffer(&d_f, h_f, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
99 std::make_unique<LeapFrogGpu>(deviceContext, deviceStream, testData->numTCoupleGroups_);
101 integrator->set(testData->numAtoms_, testData->inverseMasses_.data(), testData->mdAtoms_.cTC);
103 bool doTempCouple = testData->numTCoupleGroups_ > 0;
104 for (int step = 0; step < numSteps; step++)
106 // This follows the logic of the CPU-based implementation
107 bool doPressureCouple = testData->doPressureCouple_
108 && do_per_step(step + testData->inputRecord_.nstpcouple - 1,
109 testData->inputRecord_.nstpcouple);
110 integrator->integrate(d_x,
116 testData->kineticEnergyData_.tcstat,
118 testData->dtPressureCouple_,
119 testData->velocityScalingMatrix_);
122 copyFromDeviceBuffer(h_xp, &d_x, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
123 copyFromDeviceBuffer(h_v, &d_v, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
125 freeDeviceBuffer(&d_x);
126 freeDeviceBuffer(&d_xp);
127 freeDeviceBuffer(&d_v);
128 freeDeviceBuffer(&d_f);
131 #else // HAVE_GPU_LEAPFROG
133 void LeapFrogDeviceTestRunner::integrate(LeapFrogTestData* /* testData */, int /* numSteps */)
135 GMX_UNUSED_VALUE(testDevice_);
136 FAIL() << "Dummy Leap-Frog GPU function was called instead of the real one.";
139 #endif // HAVE_GPU_LEAPFROG