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38 * Implements the Nbnxm class
40 * \author Berk Hess <hess@kth.se>
41 * \ingroup module_nbnxm
48 #include "gromacs/domdec/domdec_struct.h"
49 #include "gromacs/nbnxm/atomdata.h"
50 #include "gromacs/timing/wallcycle.h"
51 #include "gromacs/utility/message_string_collector.h"
53 #include "nbnxm_gpu.h"
54 #include "pairlistsets.h"
55 #include "pairsearch.h"
59 void nbnxn_put_on_grid(nonbonded_verlet_t* nb_verlet,
62 const rvec lowerCorner,
63 const rvec upperCorner,
64 const gmx::UpdateGroupsCog* updateGroupsCog,
65 gmx::Range<int> atomRange,
67 gmx::ArrayRef<const int64_t> atomInfo,
68 gmx::ArrayRef<const gmx::RVec> x,
72 nb_verlet->pairSearch_->putOnGrid(box,
83 nb_verlet->nbat.get());
86 /* Calls nbnxn_put_on_grid for all non-local domains */
87 void nbnxn_put_on_grid_nonlocal(nonbonded_verlet_t* nbv,
88 const struct gmx_domdec_zones_t* zones,
89 gmx::ArrayRef<const int64_t> atomInfo,
90 gmx::ArrayRef<const gmx::RVec> x)
92 for (int zone = 1; zone < zones->n; zone++)
95 for (int d = 0; d < DIM; d++)
97 c0[d] = zones->size[zone].bb_x0[d];
98 c1[d] = zones->size[zone].bb_x1[d];
101 nbnxn_put_on_grid(nbv,
107 { zones->cg_range[zone], zones->cg_range[zone + 1] },
116 bool nonbonded_verlet_t::isDynamicPruningStepCpu(int64_t step) const
118 return pairlistSets_->isDynamicPruningStepCpu(step);
121 bool nonbonded_verlet_t::isDynamicPruningStepGpu(int64_t step) const
123 return pairlistSets_->isDynamicPruningStepGpu(step);
126 gmx::ArrayRef<const int> nonbonded_verlet_t::getLocalAtomOrder() const
128 /* Return the atom order for the home cell (index 0) */
129 const Nbnxm::Grid& grid = pairSearch_->gridSet().grids()[0];
131 const int numIndices = grid.atomIndexEnd() - grid.firstAtomInColumn(0);
133 return gmx::constArrayRefFromArray(pairSearch_->gridSet().atomIndices().data(), numIndices);
136 void nonbonded_verlet_t::setLocalAtomOrder() const
138 pairSearch_->setLocalAtomOrder();
141 void nonbonded_verlet_t::setAtomProperties(gmx::ArrayRef<const int> atomTypes,
142 gmx::ArrayRef<const real> atomCharges,
143 gmx::ArrayRef<const int64_t> atomInfo) const
145 nbnxn_atomdata_set(nbat.get(), pairSearch_->gridSet(), atomTypes, atomCharges, atomInfo);
148 void nonbonded_verlet_t::convertCoordinates(const gmx::AtomLocality locality,
149 gmx::ArrayRef<const gmx::RVec> coordinates)
151 wallcycle_start(wcycle_, WallCycleCounter::NbXFBufOps);
152 wallcycle_sub_start(wcycle_, WallCycleSubCounter::NBXBufOps);
154 nbnxn_atomdata_copy_x_to_nbat_x(
155 pairSearch_->gridSet(), locality, as_rvec_array(coordinates.data()), nbat.get());
157 wallcycle_sub_stop(wcycle_, WallCycleSubCounter::NBXBufOps);
158 wallcycle_stop(wcycle_, WallCycleCounter::NbXFBufOps);
161 void nonbonded_verlet_t::convertCoordinatesGpu(const gmx::AtomLocality locality,
162 DeviceBuffer<gmx::RVec> d_x,
163 GpuEventSynchronizer* xReadyOnDevice)
165 wallcycle_start(wcycle_, WallCycleCounter::LaunchGpu);
166 wallcycle_sub_start(wcycle_, WallCycleSubCounter::LaunchGpuNBXBufOps);
168 nbnxn_atomdata_x_to_nbat_x_gpu(pairSearch_->gridSet(), locality, gpu_nbv, d_x, xReadyOnDevice);
170 wallcycle_sub_stop(wcycle_, WallCycleSubCounter::LaunchGpuNBXBufOps);
171 wallcycle_stop(wcycle_, WallCycleCounter::LaunchGpu);
174 gmx::ArrayRef<const int> nonbonded_verlet_t::getGridIndices() const
176 return pairSearch_->gridSet().cells();
179 void nonbonded_verlet_t::atomdata_add_nbat_f_to_f(const gmx::AtomLocality locality,
180 gmx::ArrayRef<gmx::RVec> force)
183 /* Skip the reduction if there was no short-range GPU work to do
184 * (either NB or both NB and bonded work). */
185 if (!pairlistIsSimple() && !Nbnxm::haveGpuShortRangeWork(gpu_nbv, atomToInteractionLocality(locality)))
190 wallcycle_start(wcycle_, WallCycleCounter::NbXFBufOps);
191 wallcycle_sub_start(wcycle_, WallCycleSubCounter::NBFBufOps);
193 reduceForces(nbat.get(), locality, pairSearch_->gridSet(), as_rvec_array(force.data()));
195 wallcycle_sub_stop(wcycle_, WallCycleSubCounter::NBFBufOps);
196 wallcycle_stop(wcycle_, WallCycleCounter::NbXFBufOps);
199 int nonbonded_verlet_t::getNumAtoms(const gmx::AtomLocality locality) const
204 case gmx::AtomLocality::All: numAtoms = pairSearch_->gridSet().numRealAtomsTotal(); break;
205 case gmx::AtomLocality::Local: numAtoms = pairSearch_->gridSet().numRealAtomsLocal(); break;
206 case gmx::AtomLocality::NonLocal:
207 numAtoms = pairSearch_->gridSet().numRealAtomsTotal()
208 - pairSearch_->gridSet().numRealAtomsLocal();
210 case gmx::AtomLocality::Count:
211 GMX_ASSERT(false, "Count is invalid locality specifier");
217 real nonbonded_verlet_t::pairlistInnerRadius() const
219 return pairlistSets_->params().rlistInner;
222 real nonbonded_verlet_t::pairlistOuterRadius() const
224 return pairlistSets_->params().rlistOuter;
227 void nonbonded_verlet_t::changePairlistRadii(real rlistOuter, real rlistInner) const
229 pairlistSets_->changePairlistRadii(rlistOuter, rlistInner);
232 void nonbonded_verlet_t::setupGpuShortRangeWork(const gmx::ListedForcesGpu* listedForcesGpu,
233 const gmx::InteractionLocality iLocality) const
235 if (useGpu() && !emulateGpu())
237 Nbnxm::setupGpuShortRangeWork(gpu_nbv, listedForcesGpu, iLocality);
241 void nonbonded_verlet_t::atomdata_init_copy_x_to_nbat_x_gpu() const
243 Nbnxm::nbnxn_gpu_init_x_to_nbat_x(pairSearch_->gridSet(), gpu_nbv);
246 bool buildSupportsNonbondedOnGpu(std::string* error)
248 gmx::MessageStringCollector errorReasons;
249 // Before changing the prefix string, make sure that it is not searched for in regression tests.
250 errorReasons.startContext("Nonbonded interactions on GPUs are not supported in:");
251 errorReasons.appendIf(GMX_DOUBLE, "Double precision build of GROMACS");
252 errorReasons.appendIf(!GMX_GPU, "Non-GPU build of GROMACS.");
253 errorReasons.finishContext();
254 if (error != nullptr)
256 *error = errorReasons.toString();
258 return errorReasons.isEmpty();