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36 * \brief Defines the runner for CUDA version of SETTLE.
38 * \author Artem Zhmurov <zhmurov@gmail.com>
39 * \ingroup module_mdlib
45 #include <gtest/gtest.h>
47 #include "settletestrunners.h"
49 #if GPU_SETTLE_SUPPORTED
50 # include "gromacs/gpu_utils/devicebuffer.h"
52 #include "gromacs/gpu_utils/gputraits.h"
53 #include "gromacs/mdlib/settle_gpu.h"
60 #if GPU_SETTLE_SUPPORTED
62 void SettleDeviceTestRunner::applySettle(SettleTestData* testData,
64 const bool updateVelocities,
65 const bool calcVirial,
66 const std::string& /* testDescription */)
68 const DeviceContext& deviceContext = testDevice_.deviceContext();
69 const DeviceStream& deviceStream = testDevice_.deviceStream();
70 setActiveDevice(testDevice_.deviceInfo());
72 auto settleGpu = std::make_unique<SettleGpu>(testData->mtop_, deviceContext, deviceStream);
74 settleGpu->set(*testData->idef_);
76 setPbcAiuc(pbc.ndim_ePBC, pbc.box, &pbcAiuc);
78 int numAtoms = testData->numAtoms_;
80 DeviceBuffer<Float3> d_x, d_xp, d_v;
82 Float3* h_x = gmx::asGenericFloat3Pointer(testData->x_);
83 Float3* h_xp = gmx::asGenericFloat3Pointer(testData->xPrime_);
84 Float3* h_v = gmx::asGenericFloat3Pointer(testData->v_);
86 allocateDeviceBuffer(&d_x, numAtoms, deviceContext);
87 allocateDeviceBuffer(&d_xp, numAtoms, deviceContext);
88 allocateDeviceBuffer(&d_v, numAtoms, deviceContext);
90 copyToDeviceBuffer(&d_x, h_x, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
91 copyToDeviceBuffer(&d_xp, h_xp, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
94 copyToDeviceBuffer(&d_v, h_v, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
97 d_x, d_xp, updateVelocities, d_v, testData->reciprocalTimeStep_, calcVirial, testData->virial_, pbcAiuc);
99 copyFromDeviceBuffer(h_xp, &d_xp, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
100 if (updateVelocities)
102 copyFromDeviceBuffer(h_v, &d_v, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
105 freeDeviceBuffer(&d_x);
106 freeDeviceBuffer(&d_xp);
107 freeDeviceBuffer(&d_v);
110 #else // GPU_SETTLE_SUPPORTED
112 void SettleDeviceTestRunner::applySettle(SettleTestData* /* testData */,
113 const t_pbc /* pbc */,
114 const bool /* updateVelocities */,
115 const bool /* calcVirial */,
116 const std::string& /* testDescription */)
118 GMX_UNUSED_VALUE(testDevice_);
119 FAIL() << "Dummy SETTLE GPU function was called instead of the real one in the SETTLE test.";
122 #endif // GPU_SETTLE_SUPPORTED