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.
37 * \brief Implements GPU bonded lists for non-GPU builds
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_listed_forces
50 #include "gromacs/listed_forces/gpubonded.h"
51 #include "gromacs/mdtypes/inputrec.h"
52 #include "gromacs/topology/topology.h"
53 #include "gromacs/utility/stringutil.h"
58 //! Returns whether there are any interactions in ilists suitable for a GPU.
59 static bool someInteractionsCanRunOnGpu(const InteractionLists& ilists)
61 for (int fType : fTypesOnGpu)
63 if (!ilists[fType].iatoms.empty())
65 // Perturbation is not implemented in the GPU bonded
66 // kernels. If all the interactions were actually
67 // perturbed, then that will be detected later on each
68 // domain, and work will never run on the GPU. This is
69 // very unlikely to occur, and has little run-time cost,
70 // so we don't complicate the code by catering for it
78 //! Returns whether there are any bonded interactions in the global topology suitable for a GPU.
79 static bool bondedInteractionsCanRunOnGpu(const gmx_mtop_t& mtop)
81 // Check the regular molecule types
82 for (const auto& moltype : mtop.moltype)
84 if (someInteractionsCanRunOnGpu(moltype.ilist))
89 // Check the inter-molecular interactions.
90 if (mtop.intermolecular_ilist)
92 if (someInteractionsCanRunOnGpu(*mtop.intermolecular_ilist))
100 /*! \brief Help build a descriptive message in \c error if there are
101 * \c errorReasons why bondeds on a GPU are not supported.
103 * \returns Whether the lack of errorReasons indicate there is support. */
104 static bool addMessageIfNotSupported(ArrayRef<const std::string> errorReasons, std::string* error)
106 bool isSupported = errorReasons.empty();
107 if (!isSupported && error)
109 *error = "Bonded interactions cannot run on GPUs: ";
110 *error += joinStrings(errorReasons, "; ") + ".";
115 bool buildSupportsGpuBondeds(std::string* error)
117 std::vector<std::string> errorReasons;
121 errorReasons.emplace_back("not supported with double precision");
125 errorReasons.emplace_back("not supported with OpenCL build of GROMACS");
129 errorReasons.emplace_back("not supported with SYCL build of GROMACS");
133 errorReasons.emplace_back("not supported with CPU-only build of GROMACS");
135 return addMessageIfNotSupported(errorReasons, error);
138 bool inputSupportsGpuBondeds(const t_inputrec& ir, const gmx_mtop_t& mtop, std::string* error)
140 std::vector<std::string> errorReasons;
142 if (!bondedInteractionsCanRunOnGpu(mtop))
144 errorReasons.emplace_back("No supported bonded interactions are present");
146 if (!EI_DYNAMICS(ir.eI))
148 errorReasons.emplace_back(
149 "Cannot compute bonded interactions on a GPU, because GPU implementation requires "
150 "a dynamical integrator (md, sd, etc).");
154 errorReasons.emplace_back("MiMiC");
158 errorReasons.emplace_back("Cannot run with multiple time stepping");
160 if (ir.opts.ngener > 1)
162 errorReasons.emplace_back("Cannot run with multiple energy groups");
164 return addMessageIfNotSupported(errorReasons, error);
169 class GpuBonded::Impl
173 GpuBonded::GpuBonded(const gmx_ffparams_t& /* ffparams */,
174 const float /* electrostaticsScaleFactor */,
175 const DeviceContext& /* deviceContext */,
176 const DeviceStream& /* deviceStream */,
177 gmx_wallcycle* /* wcycle */) :
182 GpuBonded::~GpuBonded() = default;
184 void GpuBonded::updateInteractionListsAndDeviceBuffers(ArrayRef<const int> /* nbnxnAtomOrder */,
185 const InteractionDefinitions& /* idef */,
186 void* /* xqDevice */,
187 DeviceBuffer<RVec> /* forceDevice */,
188 DeviceBuffer<RVec> /* fshiftDevice */)
192 void GpuBonded::setPbc(PbcType /* pbcType */, const matrix /* box */, bool /* canMoleculeSpanPbc */)
196 bool GpuBonded::haveInteractions() const
201 void GpuBonded::launchKernel(const gmx::StepWorkload& /* stepWork */) {}
203 void GpuBonded::setPbcAndlaunchKernel(PbcType /* pbcType */,
204 const matrix /* box */,
205 bool /* canMoleculeSpanPbc */,
206 const gmx::StepWorkload& /* stepWork */)
210 void GpuBonded::launchEnergyTransfer() {}
212 void GpuBonded::waitAccumulateEnergyTerms(gmx_enerdata_t* /* enerd */) {}
214 void GpuBonded::clearEnergies() {}
216 #endif // !GMX_GPU_CUDA