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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
51 #include "gromacs/listed_forces/gpubonded.h"
52 #include "gromacs/mdtypes/inputrec.h"
53 #include "gromacs/topology/topology.h"
54 #include "gromacs/utility/message_string_collector.h"
59 //! Returns whether there are any interactions in ilists suitable for a GPU.
60 static bool someInteractionsCanRunOnGpu(const InteractionLists& ilists)
62 // Perturbation is not implemented in the GPU bonded
63 // kernels. If all the interactions were actually
64 // perturbed, then that will be detected later on each
65 // domain, and work will never run on the GPU. This is
66 // very unlikely to occur, and has little run-time cost,
67 // so we don't complicate the code by catering for it
69 return std::any_of(fTypesOnGpu.begin(), fTypesOnGpu.end(), [ilists](int fType) {
70 return !ilists[fType].iatoms.empty();
74 //! Returns whether there are any bonded interactions in the global topology suitable for a GPU.
75 static bool bondedInteractionsCanRunOnGpu(const gmx_mtop_t& mtop)
77 // Check the regular molecule types
78 for (const auto& moltype : mtop.moltype)
80 if (someInteractionsCanRunOnGpu(moltype.ilist))
85 // Check the inter-molecular interactions.
86 if (mtop.intermolecular_ilist)
88 if (someInteractionsCanRunOnGpu(*mtop.intermolecular_ilist))
96 bool buildSupportsGpuBondeds(std::string* error)
98 MessageStringCollector errorReasons;
99 // Before changing the prefix string, make sure that it is not searched for in regression tests.
100 errorReasons.startContext("Bonded interactions on GPU are not supported in:");
101 errorReasons.appendIf(GMX_DOUBLE, "Double precision build of GROMACS");
102 errorReasons.appendIf(GMX_GPU_OPENCL, "OpenCL build of GROMACS");
103 errorReasons.appendIf(GMX_GPU_SYCL, "SYCL build of GROMACS");
104 errorReasons.appendIf(!GMX_GPU, "CPU-only build of GROMACS");
105 errorReasons.finishContext();
106 if (error != nullptr)
108 *error = errorReasons.toString();
110 return errorReasons.isEmpty();
113 bool inputSupportsGpuBondeds(const t_inputrec& ir, const gmx_mtop_t& mtop, std::string* error)
115 MessageStringCollector errorReasons;
116 // Before changing the prefix string, make sure that it is not searched for in regression tests.
117 errorReasons.startContext("Bonded interactions can not be computed on a GPU:");
119 errorReasons.appendIf(!bondedInteractionsCanRunOnGpu(mtop),
120 "None of the bonded types are implemented on the GPU.");
121 errorReasons.appendIf(
123 "Cannot compute bonded interactions on a GPU, because GPU implementation requires "
124 "a dynamical integrator (md, sd, etc).");
125 errorReasons.appendIf(EI_MIMIC(ir.eI), "MiMiC");
126 errorReasons.appendIf(ir.useMts, "Cannot run with multiple time stepping");
127 errorReasons.appendIf((ir.opts.ngener > 1), "Cannot run with multiple energy groups");
128 errorReasons.finishContext();
129 if (error != nullptr)
131 *error = errorReasons.toString();
133 return errorReasons.isEmpty();
138 class GpuBonded::Impl
142 GpuBonded::GpuBonded(const gmx_ffparams_t& /* ffparams */,
143 const float /* electrostaticsScaleFactor */,
144 const DeviceContext& /* deviceContext */,
145 const DeviceStream& /* deviceStream */,
146 gmx_wallcycle* /* wcycle */) :
151 GpuBonded::~GpuBonded() = default;
153 void GpuBonded::updateInteractionListsAndDeviceBuffers(ArrayRef<const int> /* nbnxnAtomOrder */,
154 const InteractionDefinitions& /* idef */,
155 void* /* xqDevice */,
156 DeviceBuffer<RVec> /* forceDevice */,
157 DeviceBuffer<RVec> /* fshiftDevice */)
161 void GpuBonded::setPbc(PbcType /* pbcType */, const matrix /* box */, bool /* canMoleculeSpanPbc */)
165 bool GpuBonded::haveInteractions() const
170 void GpuBonded::launchKernel(const gmx::StepWorkload& /* stepWork */) {}
172 void GpuBonded::setPbcAndlaunchKernel(PbcType /* pbcType */,
173 const matrix /* box */,
174 bool /* canMoleculeSpanPbc */,
175 const gmx::StepWorkload& /* stepWork */)
179 void GpuBonded::launchEnergyTransfer() {}
181 void GpuBonded::waitAccumulateEnergyTerms(gmx_enerdata_t* /* enerd */) {}
183 void GpuBonded::clearEnergies() {}
185 #endif // !GMX_GPU_CUDA