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35 /*! \internal \file
36 * \brief Runner for GPU version of the integrator
37 *
38 * Handles GPU data management and actual numerical integration.
39 *
40 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
42 */
43 #include "gmxpre.h"
44
45 #include "config.h"
46
47 #include <gtest/gtest.h>
48
49 #include "leapfrogtestrunners.h"
50
51 #if GMX_GPU_CUDA
52 # include "gromacs/gpu_utils/devicebuffer.cuh"
53 #endif
54 #if GMX_GPU_SYCL
55 # include "gromacs/gpu_utils/devicebuffer_sycl.h"
56 #endif
57
58 #if HAVE_GPU_LEAPFROG
59 # include "gromacs/mdlib/leapfrog_gpu.h"
60 #endif
61
62 #include "gromacs/hardware/device_information.h"
63 #include "gromacs/mdlib/stat.h"
64
65 namespace gmx
66 {
67 namespace test
68 {
69
70 #if HAVE_GPU_LEAPFROG
integrate(LeapFrogTestData * testData,int numSteps)71 void LeapFrogDeviceTestRunner::integrate(LeapFrogTestData* testData, int numSteps)
72 {
73 const DeviceContext& deviceContext = testDevice_.deviceContext();
74 const DeviceStream& deviceStream = testDevice_.deviceStream();
75 setActiveDevice(testDevice_.deviceInfo());
76
77 int numAtoms = testData->numAtoms_;
78
79 static_assert(sizeof(float3) == sizeof(*testData->x_.data()), "Incompatible types");
80
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());
85
86 DeviceBuffer<float3> d_x, d_xp, d_v, d_f;
87
88 allocateDeviceBuffer(&d_x, numAtoms, deviceContext);
89 allocateDeviceBuffer(&d_xp, numAtoms, deviceContext);
90 allocateDeviceBuffer(&d_v, numAtoms, deviceContext);
91 allocateDeviceBuffer(&d_f, numAtoms, deviceContext);
92
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);
97
98 auto integrator = std::make_unique<LeapFrogGpu>(deviceContext, deviceStream);
99
100 integrator->set(testData->numAtoms_, testData->inverseMasses_.data(),
101 testData->numTCoupleGroups_, testData->mdAtoms_.cTC);
102
103 bool doTempCouple = testData->numTCoupleGroups_ > 0;
104 for (int step = 0; step < numSteps; step++)
105 {
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, d_xp, d_v, d_f, testData->timestep_, doTempCouple,
111 testData->kineticEnergyData_.tcstat, doPressureCouple,
112 testData->dtPressureCouple_, testData->velocityScalingMatrix_);
113 }
114
115 copyFromDeviceBuffer(h_xp, &d_x, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
116 copyFromDeviceBuffer(h_v, &d_v, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
117
118 freeDeviceBuffer(&d_x);
119 freeDeviceBuffer(&d_xp);
120 freeDeviceBuffer(&d_v);
121 freeDeviceBuffer(&d_f);
122 }
123
124 #else // HAVE_GPU_LEAPFROG
125
126 void LeapFrogDeviceTestRunner::integrate(LeapFrogTestData* /* testData */, int /* numSteps */)
127 {
128 GMX_UNUSED_VALUE(testDevice_);
129 FAIL() << "Dummy Leap-Frog GPU function was called instead of the real one.";
130 }
131
132 #endif // HAVE_GPU_LEAPFROG
133
134 } // namespace test
135 } // namespace gmx
136