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38 #include "gromacs/mdlib/gmx_omp_nthreads.h"
39 #include "gromacs/nbnxm/nbnxm.h"
40 #include "gromacs/nbnxm/pairlist.h"
41 #include "gromacs/utility/gmxassert.h"
43 #include "kernels_reference/kernel_ref_prune.h"
44 #include "kernels_simd_2xmm/kernel_prune.h"
45 #include "kernels_simd_4xm/kernel_prune.h"
49 nonbonded_verlet_t::PairlistSets::dispatchPruneKernel(const Nbnxm::InteractionLocality iLocality,
50 const nbnxn_atomdata_t *nbat,
51 const rvec *shift_vec,
52 const Nbnxm::KernelType kernelType)
54 nbnxn_pairlist_set_t *nbl_lists = &pairlistSet(iLocality);
56 const real rlistInner = nbl_lists->params.rlistInner;
58 GMX_ASSERT(nbl_lists->nbl[0]->ciOuter.size() >= nbl_lists->nbl[0]->ci.size(),
59 "Here we should either have an empty ci list or ciOuter should be >= ci");
61 int gmx_unused nthreads = gmx_omp_nthreads_get(emntNonbonded);
62 #pragma omp parallel for schedule(static) num_threads(nthreads)
63 for (int i = 0; i < nbl_lists->nnbl; i++)
65 NbnxnPairlistCpu *nbl = nbl_lists->nbl[i];
69 case Nbnxm::KernelType::Cpu4xN_Simd_4xN:
70 nbnxn_kernel_prune_4xn(nbl, nbat, shift_vec, rlistInner);
72 case Nbnxm::KernelType::Cpu4xN_Simd_2xNN:
73 nbnxn_kernel_prune_2xnn(nbl, nbat, shift_vec, rlistInner);
75 case Nbnxm::KernelType::Cpu4x4_PlainC:
76 nbnxn_kernel_prune_ref(nbl, nbat, shift_vec, rlistInner);
79 GMX_RELEASE_ASSERT(false, "kernel type not handled (yet)");
85 nonbonded_verlet_t::dispatchPruneKernelCpu(const Nbnxm::InteractionLocality iLocality,
86 const rvec *shift_vec)
88 pairlistSets_->dispatchPruneKernel(iLocality, nbat.get(), shift_vec, kernelSetup_.kernelType);