/*! \cond INTERNAL */
-void nbnxn_put_on_grid(nonbonded_verlet_t *nb_verlet,
- const matrix box,
- int gridIndex,
- const rvec lowerCorner,
- const rvec upperCorner,
- const gmx::UpdateGroupsCog *updateGroupsCog,
- gmx::Range<int> atomRange,
- real atomDensity,
- gmx::ArrayRef<const int> atomInfo,
- gmx::ArrayRef<const gmx::RVec> x,
- int numAtomsMoved,
- const int *move)
+void nbnxn_put_on_grid(nonbonded_verlet_t* nb_verlet,
+ const matrix box,
+ int gridIndex,
+ const rvec lowerCorner,
+ const rvec upperCorner,
+ const gmx::UpdateGroupsCog* updateGroupsCog,
+ gmx::Range<int> atomRange,
+ real atomDensity,
+ gmx::ArrayRef<const int> atomInfo,
+ gmx::ArrayRef<const gmx::RVec> x,
+ int numAtomsMoved,
+ const int* move)
{
- nb_verlet->pairSearch_->putOnGrid(box, gridIndex, lowerCorner, upperCorner,
- updateGroupsCog, atomRange, atomDensity,
- atomInfo, x, numAtomsMoved, move,
+ nb_verlet->pairSearch_->putOnGrid(box, gridIndex, lowerCorner, upperCorner, updateGroupsCog,
+ atomRange, atomDensity, atomInfo, x, numAtomsMoved, move,
nb_verlet->nbat.get());
}
/* Calls nbnxn_put_on_grid for all non-local domains */
-void nbnxn_put_on_grid_nonlocal(nonbonded_verlet_t *nbv,
- const struct gmx_domdec_zones_t *zones,
+void nbnxn_put_on_grid_nonlocal(nonbonded_verlet_t* nbv,
+ const struct gmx_domdec_zones_t* zones,
gmx::ArrayRef<const int> atomInfo,
gmx::ArrayRef<const gmx::RVec> x)
{
c1[d] = zones->size[zone].bb_x1[d];
}
- nbnxn_put_on_grid(nbv, nullptr,
- zone, c0, c1,
- nullptr,
- { zones->cg_range[zone], zones->cg_range[zone+1] },
- -1,
- atomInfo,
- x,
- 0, nullptr);
+ nbnxn_put_on_grid(nbv, nullptr, zone, c0, c1, nullptr,
+ { zones->cg_range[zone], zones->cg_range[zone + 1] }, -1, atomInfo, x, 0,
+ nullptr);
}
}
gmx::ArrayRef<const int> nonbonded_verlet_t::getLocalAtomOrder() const
{
/* Return the atom order for the home cell (index 0) */
- const Nbnxm::Grid &grid = pairSearch_->gridSet().grids()[0];
+ const Nbnxm::Grid& grid = pairSearch_->gridSet().grids()[0];
- const int numIndices = grid.atomIndexEnd() - grid.firstAtomInColumn(0);
+ const int numIndices = grid.atomIndexEnd() - grid.firstAtomInColumn(0);
return gmx::constArrayRefFromArray(pairSearch_->gridSet().atomIndices().data(), numIndices);
}
pairSearch_->setLocalAtomOrder();
}
-void nonbonded_verlet_t::setAtomProperties(const t_mdatoms &mdatoms,
- gmx::ArrayRef<const int> atomInfo)
+void nonbonded_verlet_t::setAtomProperties(const t_mdatoms& mdatoms, gmx::ArrayRef<const int> atomInfo)
{
nbnxn_atomdata_set(nbat.get(), pairSearch_->gridSet(), &mdatoms, atomInfo.data());
}
-void nonbonded_verlet_t::convertCoordinates(const gmx::AtomLocality locality,
- const bool fillLocal,
- gmx::ArrayRef<const gmx::RVec> coordinates)
+void nonbonded_verlet_t::convertCoordinates(const gmx::AtomLocality locality,
+ const bool fillLocal,
+ gmx::ArrayRef<const gmx::RVec> coordinates)
{
wallcycle_start(wcycle_, ewcNB_XF_BUF_OPS);
wallcycle_sub_start(wcycle_, ewcsNB_X_BUF_OPS);
nbnxn_atomdata_copy_x_to_nbat_x(pairSearch_->gridSet(), locality, fillLocal,
- as_rvec_array(coordinates.data()),
- nbat.get());
+ as_rvec_array(coordinates.data()), nbat.get());
wallcycle_sub_stop(wcycle_, ewcsNB_X_BUF_OPS);
wallcycle_stop(wcycle_, ewcNB_XF_BUF_OPS);
}
-void nonbonded_verlet_t::convertCoordinatesGpu(const gmx::AtomLocality locality,
- const bool fillLocal,
- DeviceBuffer<float> d_x,
- GpuEventSynchronizer *xReadyOnDevice)
+void nonbonded_verlet_t::convertCoordinatesGpu(const gmx::AtomLocality locality,
+ const bool fillLocal,
+ DeviceBuffer<float> d_x,
+ GpuEventSynchronizer* xReadyOnDevice)
{
wallcycle_start(wcycle_, ewcNB_XF_BUF_OPS);
wallcycle_sub_start(wcycle_, ewcsNB_X_BUF_OPS);
- nbnxn_atomdata_x_to_nbat_x_gpu(pairSearch_->gridSet(), locality, fillLocal,
- gpu_nbv,
- d_x,
- xReadyOnDevice);
+ nbnxn_atomdata_x_to_nbat_x_gpu(pairSearch_->gridSet(), locality, fillLocal, gpu_nbv, d_x, xReadyOnDevice);
wallcycle_sub_stop(wcycle_, ewcsNB_X_BUF_OPS);
wallcycle_stop(wcycle_, ewcNB_XF_BUF_OPS);
return pairSearch_->gridSet().cells();
}
-void
-nonbonded_verlet_t::atomdata_add_nbat_f_to_f(const gmx::AtomLocality locality,
- gmx::ArrayRef<gmx::RVec> force)
+void nonbonded_verlet_t::atomdata_add_nbat_f_to_f(const gmx::AtomLocality locality,
+ gmx::ArrayRef<gmx::RVec> force)
{
/* Skip the reduction if there was no short-range GPU work to do
wallcycle_stop(wcycle_, ewcNB_XF_BUF_OPS);
}
-void
-nonbonded_verlet_t::atomdata_add_nbat_f_to_f_gpu(const gmx::AtomLocality locality,
- DeviceBuffer<float> totalForcesDevice,
- void *forcesPmeDevice,
- gmx::ArrayRef<GpuEventSynchronizer* const> dependencyList,
- bool useGpuFPmeReduction,
- bool accumulateForce)
+void nonbonded_verlet_t::atomdata_add_nbat_f_to_f_gpu(const gmx::AtomLocality locality,
+ DeviceBuffer<float> totalForcesDevice,
+ void* forcesPmeDevice,
+ gmx::ArrayRef<GpuEventSynchronizer* const> dependencyList,
+ bool useGpuFPmeReduction,
+ bool accumulateForce)
{
GMX_ASSERT((useGpuFPmeReduction == (forcesPmeDevice != nullptr)),
- "GPU PME force reduction is only valid when a non-null GPU PME force pointer is available");
+ "GPU PME force reduction is only valid when a non-null GPU PME force pointer is "
+ "available");
/* Skip the reduction if there was no short-range GPU work to do
* (either NB or both NB and bonded work). */
wallcycle_start(wcycle_, ewcNB_XF_BUF_OPS);
wallcycle_sub_start(wcycle_, ewcsNB_F_BUF_OPS);
- reduceForcesGpu(locality, totalForcesDevice, pairSearch_->gridSet(), forcesPmeDevice, dependencyList, gpu_nbv, useGpuFPmeReduction, accumulateForce);
+ reduceForcesGpu(locality, totalForcesDevice, pairSearch_->gridSet(), forcesPmeDevice,
+ dependencyList, gpu_nbv, useGpuFPmeReduction, accumulateForce);
wallcycle_sub_stop(wcycle_, ewcsNB_F_BUF_OPS);
wallcycle_stop(wcycle_, ewcNB_XF_BUF_OPS);
}
-void
-nonbonded_verlet_t::atomdata_init_add_nbat_f_to_f_gpu(GpuEventSynchronizer* const localReductionDone)
+void nonbonded_verlet_t::atomdata_init_add_nbat_f_to_f_gpu(GpuEventSynchronizer* const localReductionDone)
{
wallcycle_start(wcycle_, ewcNB_XF_BUF_OPS);
wallcycle_sub_start(wcycle_, ewcsNB_F_BUF_OPS);
- const Nbnxm::GridSet &gridSet = pairSearch_->gridSet();
+ const Nbnxm::GridSet& gridSet = pairSearch_->gridSet();
- Nbnxm::nbnxn_gpu_init_add_nbat_f_to_f(gridSet.cells().data(),
- gpu_nbv,
- gridSet.numRealAtomsTotal(),
- localReductionDone);
+ Nbnxm::nbnxn_gpu_init_add_nbat_f_to_f(gridSet.cells().data(), gpu_nbv,
+ gridSet.numRealAtomsTotal(), localReductionDone);
wallcycle_sub_stop(wcycle_, ewcsNB_F_BUF_OPS);
wallcycle_stop(wcycle_, ewcNB_XF_BUF_OPS);
return pairlistSets_->params().rlistOuter;
}
-void nonbonded_verlet_t::changePairlistRadii(real rlistOuter,
- real rlistInner)
+void nonbonded_verlet_t::changePairlistRadii(real rlistOuter, real rlistInner)
{
pairlistSets_->changePairlistRadii(rlistOuter, rlistInner);
}
-void
-nonbonded_verlet_t::atomdata_init_copy_x_to_nbat_x_gpu()
+void nonbonded_verlet_t::atomdata_init_copy_x_to_nbat_x_gpu()
{
Nbnxm::nbnxn_gpu_init_x_to_nbat_x(pairSearch_->gridSet(), gpu_nbv);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff