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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. */
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");
123 if (GMX_GPU == GMX_GPU_OPENCL)
125 errorReasons.emplace_back("not supported with OpenCL build of GROMACS");
127 else if (GMX_GPU == GMX_GPU_NONE)
129 errorReasons.emplace_back("not supported with CPU-only build of GROMACS");
131 return addMessageIfNotSupported(errorReasons, error);
134 bool inputSupportsGpuBondeds(const t_inputrec& ir, const gmx_mtop_t& mtop, std::string* error)
136 std::vector<std::string> errorReasons;
138 if (!bondedInteractionsCanRunOnGpu(mtop))
140 errorReasons.emplace_back("No supported bonded interactions are present");
142 if (!EI_DYNAMICS(ir.eI))
144 errorReasons.emplace_back("not a dynamical integrator");
148 errorReasons.emplace_back("MiMiC");
150 if (ir.opts.ngener > 1)
152 errorReasons.emplace_back("Cannot run with multiple energy groups");
154 return addMessageIfNotSupported(errorReasons, error);
157 #if GMX_GPU != GMX_GPU_CUDA
159 class GpuBonded::Impl
163 GpuBonded::GpuBonded(const gmx_ffparams_t& /* ffparams */, void* /*streamPtr */, gmx_wallcycle* /* wcycle */) :
168 GpuBonded::~GpuBonded() = default;
170 void GpuBonded::updateInteractionListsAndDeviceBuffers(ArrayRef<const int> /* nbnxnAtomOrder */,
171 const t_idef& /* idef */,
172 void* /* xqDevice */,
173 void* /* forceDevice */,
174 void* /* fshiftDevice */)
178 bool GpuBonded::haveInteractions() const
183 void GpuBonded::launchKernel(const t_forcerec* /* fr */,
184 const gmx::StepWorkload& /* stepWork */,
185 const matrix /* box */)
189 void GpuBonded::launchEnergyTransfer() {}
191 void GpuBonded::waitAccumulateEnergyTerms(gmx_enerdata_t* /* enerd */) {}
193 void GpuBonded::clearEnergies() {}
195 #endif /* GMX_GPU != GMX_GPU_CUDA */