src/gromacs/listed_forces/gpubonded_impl.cpp

   1 /*
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  35 /*! \internal \file
  36  *
  37  * \brief Implements GPU bonded lists for non-GPU builds
  38  *
  39  * \author Mark Abraham <mark.j.abraham@gmail.com>
  40  *
  41  * \ingroup module_listed_forces
  42  */
  43
  44 #include "gmxpre.h"
  45
  46 #include "config.h"
  47
  48 #include <string>
  49
  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"
  54
  55 namespace gmx
  56 {
  57
  58 //! Returns whether there are any interactions in ilists suitable for a GPU.
  59 static bool someInteractionsCanRunOnGpu(const InteractionLists& ilists)
  60 {
  61     for (int fType : fTypesOnGpu)
  62     {
  63         if (!ilists[fType].iatoms.empty())
  64         {
  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
  71             // here.
  72             return true;
  73         }
  74     }
  75     return false;
  76 }
  77
  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)
  80 {
  81     // Check the regular molecule types
  82     for (const auto& moltype : mtop.moltype)
  83     {
  84         if (someInteractionsCanRunOnGpu(moltype.ilist))
  85         {
  86             return true;
  87         }
  88     }
  89     // Check the inter-molecular interactions.
  90     if (mtop.intermolecular_ilist)
  91     {
  92         if (someInteractionsCanRunOnGpu(*mtop.intermolecular_ilist))
  93         {
  94             return true;
  95         }
  96     }
  97     return false;
  98 }
  99
 100 /*! \brief Help build a descriptive message in \c error if there are
 101  * \c errorReasons why bondeds on a GPU are not supported.
 102  *
 103  * \returns Whether the lack of errorReasons indicate there is support. */
 104 static bool addMessageIfNotSupported(ArrayRef<const std::string> errorReasons, std::string* error)
 105 {
 106     bool isSupported = errorReasons.empty();
 107     if (!isSupported && error)
 108     {
 109         *error = "Bonded interactions cannot run on GPUs: ";
 110         *error += joinStrings(errorReasons, "; ") + ".";
 111     }
 112     return isSupported;
 113 }
 114
 115 bool buildSupportsGpuBondeds(std::string* error)
 116 {
 117     std::vector<std::string> errorReasons;
 118
 119     if (GMX_DOUBLE)
 120     {
 121         errorReasons.emplace_back("not supported with double precision");
 122     }
 123     if (GMX_GPU == GMX_GPU_OPENCL)
 124     {
 125         errorReasons.emplace_back("not supported with OpenCL build of GROMACS");
 126     }
 127     else if (GMX_GPU == GMX_GPU_NONE)
 128     {
 129         errorReasons.emplace_back("not supported with CPU-only build of GROMACS");
 130     }
 131     return addMessageIfNotSupported(errorReasons, error);
 132 }
 133
 134 bool inputSupportsGpuBondeds(const t_inputrec& ir, const gmx_mtop_t& mtop, std::string* error)
 135 {
 136     std::vector<std::string> errorReasons;
 137
 138     if (!bondedInteractionsCanRunOnGpu(mtop))
 139     {
 140         errorReasons.emplace_back("No supported bonded interactions are present");
 141     }
 142     if (!EI_DYNAMICS(ir.eI))
 143     {
 144         errorReasons.emplace_back(
 145                 "Cannot compute bonded interactions on a GPU, because GPU implementation requires "
 146                 "a dynamical integrator (md, sd, etc).");
 147     }
 148     if (EI_MIMIC(ir.eI))
 149     {
 150         errorReasons.emplace_back("MiMiC");
 151     }
 152     if (ir.opts.ngener > 1)
 153     {
 154         errorReasons.emplace_back("Cannot run with multiple energy groups");
 155     }
 156     return addMessageIfNotSupported(errorReasons, error);
 157 }
 158
 159 #if GMX_GPU != GMX_GPU_CUDA
 160
 161 class GpuBonded::Impl
 162 {
 163 };
 164
 165 GpuBonded::GpuBonded(const gmx_ffparams_t& /* ffparams */,
 166                      const float /* electrostaticsScaleFactor */,
 167                      const DeviceContext& /* deviceContext */,
 168                      const DeviceStream& /* deviceStream */,
 169                      gmx_wallcycle* /* wcycle */) :
 170     impl_(nullptr)
 171 {
 172 }
 173
 174 GpuBonded::~GpuBonded() = default;
 175
 176 void GpuBonded::updateInteractionListsAndDeviceBuffers(ArrayRef<const int> /* nbnxnAtomOrder */,
 177                                                        const InteractionDefinitions& /* idef */,
 178                                                        void* /* xqDevice */,
 179                                                        DeviceBuffer<RVec> /* forceDevice */,
 180                                                        DeviceBuffer<RVec> /* fshiftDevice */)
 181 {
 182 }
 183
 184 void GpuBonded::setPbc(PbcType /* pbcType */, const matrix /* box */, bool /* canMoleculeSpanPbc */)
 185 {
 186 }
 187
 188 bool GpuBonded::haveInteractions() const
 189 {
 190     return !impl_;
 191 }
 192
 193 void GpuBonded::launchKernel(const gmx::StepWorkload& /* stepWork */) {}
 194
 195 void GpuBonded::setPbcAndlaunchKernel(PbcType /* pbcType */,
 196                                       const matrix /* box */,
 197                                       bool /* canMoleculeSpanPbc */,
 198                                       const gmx::StepWorkload& /* stepWork */)
 199 {
 200 }
 201
 202 void GpuBonded::launchEnergyTransfer() {}
 203
 204 void GpuBonded::waitAccumulateEnergyTerms(gmx_enerdata_t* /* enerd */) {}
 205
 206 void GpuBonded::clearEnergies() {}
 207
 208 #endif /* GMX_GPU != GMX_GPU_CUDA */
 209
 210 } // namespace gmx