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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. */
105 addMessageIfNotSupported(ArrayRef <const std::string> errorReasons,
108 bool isSupported = errorReasons.empty();
109 if (!isSupported && error)
111 *error = "Bonded interactions cannot run on GPUs: ";
112 *error += joinStrings(errorReasons, "; ") + ".";
117 bool buildSupportsGpuBondeds(std::string *error)
119 std::vector<std::string> errorReasons;
123 errorReasons.emplace_back("not supported with double precision");
125 if (GMX_GPU == GMX_GPU_OPENCL)
127 errorReasons.emplace_back("not supported with OpenCL build of GROMACS");
129 else if (GMX_GPU == GMX_GPU_NONE)
131 errorReasons.emplace_back("not supported with CPU-only build of GROMACS");
133 return addMessageIfNotSupported(errorReasons, error);
136 bool inputSupportsGpuBondeds(const t_inputrec &ir,
137 const gmx_mtop_t &mtop,
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("not a dynamical integrator");
152 errorReasons.emplace_back("MiMiC");
154 if (ir.opts.ngener > 1)
156 errorReasons.emplace_back("Cannot run with multiple energy groups");
158 return addMessageIfNotSupported(errorReasons, error);
161 #if GMX_GPU != GMX_GPU_CUDA
163 class GpuBonded::Impl
167 GpuBonded::GpuBonded(const gmx_ffparams_t & /* ffparams */,
168 void * /*streamPtr */,
169 gmx_wallcycle * /* wcycle */)
174 GpuBonded::~GpuBonded() = default;
177 GpuBonded::updateInteractionListsAndDeviceBuffers(ArrayRef<const int> /* nbnxnAtomOrder */,
178 const t_idef & /* idef */,
179 void * /* xqDevice */,
180 void * /* forceDevice */,
181 void * /* fshiftDevice */)
186 GpuBonded::haveInteractions() const
192 GpuBonded::launchKernel(const t_forcerec * /* fr */,
193 const gmx::ForceFlags & /* forceFlags */,
194 const matrix /* box */)
199 GpuBonded::launchEnergyTransfer()
204 GpuBonded::waitAccumulateEnergyTerms(gmx_enerdata_t * /* enerd */)
209 GpuBonded::clearEnergies()
213 #endif /* GMX_GPU != GMX_GPU_CUDA */