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 "nbnxm_gpu.h"
  45 #include "nbnxm_simd.h"
  46 #include "pairlistset.h"
  47 #include "pairlistsets.h"
  48 #include "kernels_reference/kernel_ref_prune.h"
  49 #include "kernels_simd_2xmm/kernel_prune.h"
  50 #include "kernels_simd_4xm/kernel_prune.h"
  51
  52 void PairlistSets::dispatchPruneKernel(const gmx::InteractionLocality iLocality,
  53                                        const nbnxn_atomdata_t*        nbat,
  54                                        const rvec*                    shift_vec)
  55 {
  56     pairlistSet(iLocality).dispatchPruneKernel(nbat, shift_vec);
  57 }
  58
  59 void PairlistSet::dispatchPruneKernel(const nbnxn_atomdata_t* nbat, const rvec* shift_vec)
  60 {
  61     const real rlistInner = params_.rlistInner;
  62
  63     GMX_ASSERT(cpuLists_[0].ciOuter.size() >= cpuLists_[0].ci.size(),
  64                "Here we should either have an empty ci list or ciOuter should be >= ci");
  65
  66     int gmx_unused nthreads = gmx_omp_nthreads_get(emntNonbonded);
  67     GMX_ASSERT(nthreads == static_cast<gmx::index>(cpuLists_.size()),
  68                "The number of threads should match the number of lists");
  69 #pragma omp parallel for schedule(static) num_threads(nthreads)
  70     for (int i = 0; i < nthreads; i++)
  71     {
  72         NbnxnPairlistCpu* nbl = &cpuLists_[i];
  73
  74         switch (getClusterDistanceKernelType(params_.pairlistType, *nbat))
  75         {
  76 #ifdef GMX_NBNXN_SIMD_4XN
  77             case ClusterDistanceKernelType::CpuSimd_4xM:
  78                 nbnxn_kernel_prune_4xn(nbl, nbat, shift_vec, rlistInner);
  79                 break;
  80 #endif
  81 #ifdef GMX_NBNXN_SIMD_2XNN
  82             case ClusterDistanceKernelType::CpuSimd_2xMM:
  83                 nbnxn_kernel_prune_2xnn(nbl, nbat, shift_vec, rlistInner);
  84                 break;
  85 #endif
  86             case ClusterDistanceKernelType::CpuPlainC:
  87                 nbnxn_kernel_prune_ref(nbl, nbat, shift_vec, rlistInner);
  88                 break;
  89             default: GMX_RELEASE_ASSERT(false, "kernel type not handled (yet)");
  90         }
  91     }
  92 }
  93
  94 void nonbonded_verlet_t::dispatchPruneKernelCpu(const gmx::InteractionLocality iLocality, 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(
 107             gpu_nbv, stepIsEven ? gmx::InteractionLocality::Local : gmx::InteractionLocality::NonLocal,
 108             pairlistSets().params().numRollingPruningParts);
 109
 110     wallcycle_sub_stop(wcycle_, ewcsLAUNCH_GPU_NONBONDED);
 111     wallcycle_stop(wcycle_, ewcLAUNCH_GPU);
 112 }