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35 /*! \internal \file
36 * \brief Subroutines to run LINCS on GPU
37 *
38 * Copies data to GPU, runs LINCS and copies the results back.
39 *
40 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
42 */
43 #include "gmxpre.h"
44
45 #include "constrtestrunners.h"
46
47 #include <assert.h>
48
49 #include <cmath>
50
51 #include <algorithm>
52 #include <vector>
53
54 #include "gromacs/gpu_utils/devicebuffer.cuh"
55 #include "gromacs/hardware/device_information.h"
56 #include "gromacs/mdlib/lincs_gpu.cuh"
57 #include "gromacs/pbcutil/pbc.h"
58 #include "gromacs/utility/unique_cptr.h"
59
60 namespace gmx
61 {
62 namespace test
63 {
64
applyConstraints(ConstraintsTestData * testData,t_pbc pbc)65 void LincsDeviceConstraintsRunner::applyConstraints(ConstraintsTestData* testData, t_pbc pbc)
66 {
67 const DeviceContext& deviceContext = testDevice_.deviceContext();
68 const DeviceStream& deviceStream = testDevice_.deviceStream();
69 setActiveDevice(testDevice_.deviceInfo());
70
71 auto lincsGpu = std::make_unique<LincsGpu>(testData->ir_.nLincsIter, testData->ir_.nProjOrder,
72 deviceContext, deviceStream);
73
74 bool updateVelocities = true;
75 int numAtoms = testData->numAtoms_;
76 float3 *d_x, *d_xp, *d_v;
77
78 lincsGpu->set(*testData->idef_, testData->numAtoms_, testData->invmass_.data());
79 PbcAiuc pbcAiuc;
80 setPbcAiuc(pbc.ndim_ePBC, pbc.box, &pbcAiuc);
81
82 allocateDeviceBuffer(&d_x, numAtoms, deviceContext);
83 allocateDeviceBuffer(&d_xp, numAtoms, deviceContext);
84 allocateDeviceBuffer(&d_v, numAtoms, deviceContext);
85
86 copyToDeviceBuffer(&d_x, (float3*)(testData->x_.data()), 0, numAtoms, deviceStream,
87 GpuApiCallBehavior::Sync, nullptr);
88 copyToDeviceBuffer(&d_xp, (float3*)(testData->xPrime_.data()), 0, numAtoms, deviceStream,
89 GpuApiCallBehavior::Sync, nullptr);
90 if (updateVelocities)
91 {
92 copyToDeviceBuffer(&d_v, (float3*)(testData->v_.data()), 0, numAtoms, deviceStream,
93 GpuApiCallBehavior::Sync, nullptr);
94 }
95 lincsGpu->apply(d_x, d_xp, updateVelocities, d_v, testData->invdt_, testData->computeVirial_,
96 testData->virialScaled_, pbcAiuc);
97
98 copyFromDeviceBuffer((float3*)(testData->xPrime_.data()), &d_xp, 0, numAtoms, deviceStream,
99 GpuApiCallBehavior::Sync, nullptr);
100 if (updateVelocities)
101 {
102 copyFromDeviceBuffer((float3*)(testData->v_.data()), &d_v, 0, numAtoms, deviceStream,
103 GpuApiCallBehavior::Sync, nullptr);
104 }
105
106 freeDeviceBuffer(&d_x);
107 freeDeviceBuffer(&d_xp);
108 freeDeviceBuffer(&d_v);
109 }
110
111 } // namespace test
112 } // namespace gmx
113