src/gromacs/nbnxm/prunekerneldispatch.cpp

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  35
  36 #include "gmxpre.h"
  37
  38 #include "gromacs/mdlib/gmx_omp_nthreads.h"
  39 #include "gromacs/nbnxm/nbnxm.h"
  40 #include "gromacs/timing/wallcycle.h"
  41 #include "gromacs/utility/gmxassert.h"
  42
  43 #include "clusterdistancekerneltype.h"
  44 #include "pairlistset.h"
  45 #include "pairlistsets.h"
  46 #include "kernels_reference/kernel_ref_prune.h"
  47 #include "kernels_simd_2xmm/kernel_prune.h"
  48 #include "kernels_simd_4xm/kernel_prune.h"
  49
  50 void
  51 PairlistSets::dispatchPruneKernel(const Nbnxm::InteractionLocality  iLocality,
  52                                   const nbnxn_atomdata_t           *nbat,
  53                                   const rvec                       *shift_vec)
  54 {
  55     pairlistSet(iLocality).dispatchPruneKernel(nbat, shift_vec);
  56 }
  57
  58 void
  59 PairlistSet::dispatchPruneKernel(const nbnxn_atomdata_t  *nbat,
  60                                  const rvec              *shift_vec)
  61 {
  62     const real rlistInner = params_.rlistInner;
  63
  64     GMX_ASSERT(cpuLists_[0].ciOuter.size() >= cpuLists_[0].ci.size(),
  65                "Here we should either have an empty ci list or ciOuter should be >= ci");
  66
  67     int gmx_unused nthreads = gmx_omp_nthreads_get(emntNonbonded);
  68     GMX_ASSERT(nthreads == static_cast<gmx::index>(cpuLists_.size()),
  69                "The number of threads should match the number of lists");
  70 #pragma omp parallel for schedule(static) num_threads(nthreads)
  71     for (int i = 0; i < nthreads; i++)
  72     {
  73         NbnxnPairlistCpu *nbl = &cpuLists_[i];
  74
  75         switch (getClusterDistanceKernelType(params_.pairlistType, *nbat))
  76         {
  77             case ClusterDistanceKernelType::CpuSimd_4xM:
  78                 nbnxn_kernel_prune_4xn(nbl, nbat, shift_vec, rlistInner);
  79                 break;
  80             case ClusterDistanceKernelType::CpuSimd_2xMM:
  81                 nbnxn_kernel_prune_2xnn(nbl, nbat, shift_vec, rlistInner);
  82                 break;
  83             case ClusterDistanceKernelType::CpuPlainC:
  84                 nbnxn_kernel_prune_ref(nbl, nbat, shift_vec, rlistInner);
  85                 break;
  86             default:
  87                 GMX_RELEASE_ASSERT(false, "kernel type not handled (yet)");
  88         }
  89     }
  90 }
  91
  92 void
  93 nonbonded_verlet_t::dispatchPruneKernelCpu(const Nbnxm::InteractionLocality  iLocality,
  94                                            const rvec                       *shift_vec)
  95 {
  96     pairlistSets_->dispatchPruneKernel(iLocality, nbat.get(), shift_vec);
  97 }
  98
  99 void nonbonded_verlet_t::dispatchPruneKernelGpu(int64_t step)
 100 {
 101     wallcycle_start_nocount(wcycle_, ewcLAUNCH_GPU);
 102     wallcycle_sub_start_nocount(wcycle_, ewcsLAUNCH_GPU_NONBONDED);
 103
 104     const bool stepIsEven = (pairlistSets().numStepsWithPairlist(step) % 2 == 0);
 105
 106     Nbnxm::gpu_launch_kernel_pruneonly(gpu_nbv,
 107                                        stepIsEven ? Nbnxm::InteractionLocality::Local : Nbnxm::InteractionLocality::NonLocal,
 108                                        pairlistSets().params().numRollingPruningParts);
 109
 110     wallcycle_sub_stop(wcycle_, ewcsLAUNCH_GPU_NONBONDED);
 111     wallcycle_stop(wcycle_, ewcLAUNCH_GPU);
 112 }