2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * \brief Subroutines to run LINCS on GPU
38 * Copies data to GPU, runs LINCS and copies the results back.
40 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
47 #include <gtest/gtest.h>
49 #include "constrtestrunners.h"
51 #if GPU_CONSTRAINTS_SUPPORTED
52 # include "gromacs/gpu_utils/devicebuffer.h"
54 #include "gromacs/gpu_utils/gputraits.h"
55 #include "gromacs/mdlib/lincs_gpu.h"
56 #include "gromacs/pbcutil/pbc.h"
63 #if GPU_CONSTRAINTS_SUPPORTED
65 void LincsDeviceConstraintsRunner::applyConstraints(ConstraintsTestData* testData, t_pbc pbc)
67 const DeviceContext& deviceContext = testDevice_.deviceContext();
68 const DeviceStream& deviceStream = testDevice_.deviceStream();
69 setActiveDevice(testDevice_.deviceInfo());
71 auto lincsGpu = std::make_unique<LincsGpu>(
72 testData->ir_.nLincsIter, testData->ir_.nProjOrder, deviceContext, deviceStream);
74 bool updateVelocities = true;
75 int numAtoms = testData->numAtoms_;
77 Float3* h_x = gmx::asGenericFloat3Pointer(testData->x_);
78 Float3* h_xp = gmx::asGenericFloat3Pointer(testData->xPrime_);
79 Float3* h_v = gmx::asGenericFloat3Pointer(testData->v_);
81 DeviceBuffer<Float3> d_x, d_xp, d_v;
83 lincsGpu->set(*testData->idef_, testData->numAtoms_, testData->invmass_.data());
85 setPbcAiuc(pbc.ndim_ePBC, pbc.box, &pbcAiuc);
87 allocateDeviceBuffer(&d_x, numAtoms, deviceContext);
88 allocateDeviceBuffer(&d_xp, numAtoms, deviceContext);
89 allocateDeviceBuffer(&d_v, numAtoms, deviceContext);
91 copyToDeviceBuffer(&d_x, h_x, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
92 copyToDeviceBuffer(&d_xp, h_xp, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
95 copyToDeviceBuffer(&d_v, h_v, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
98 d_x, d_xp, updateVelocities, d_v, testData->invdt_, testData->computeVirial_, testData->virialScaled_, pbcAiuc);
100 copyFromDeviceBuffer(h_xp, &d_xp, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
101 if (updateVelocities)
103 copyFromDeviceBuffer(h_v, &d_v, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
106 freeDeviceBuffer(&d_x);
107 freeDeviceBuffer(&d_xp);
108 freeDeviceBuffer(&d_v);
111 #else // GPU_CONSTRAINTS_SUPPORTED
113 void LincsDeviceConstraintsRunner::applyConstraints(ConstraintsTestData* /* testData */, t_pbc /* pbc */)
115 GMX_UNUSED_VALUE(testDevice_);
116 FAIL() << "Dummy LINCS GPU function was called instead of the real one.";
119 #endif // GPU_CONSTRAINTS_SUPPORTED