Loop id | Source Location | Source Function | Level | Exclusive coverage run_0 (%) | Inclusive coverage run_0 (%) | Max Exclusive Time Over Threads run_0 (s) | Max Inclusive Time Over Threads run_0 (s) | Exclusive Time w.r.t. Wall Time run_0 (s) | Inclusive Time w.r.t. Wall Time run_0 (s) | Nb Threads run_0 | Vectorization Ratio (%) | Vector Length Use (%) | Speedup If No Scalar Integer | Speedup If FP Vectorized | Speedup If Fully Vectorized | Speedup If Perfect Load Balancing run_0 | Stride 0 | Stride 1 | Stride n | Stride Unknown | Stride Indirect |
---|
3476 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:476-476 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 12.01 | 12.01 | 3.53 | 3.53 | 1.99 | 1.99 | 128 | 93.08 | 86.63 | 1 | 1 | 1.03 | 1.48 | 2 | 0 | 2 | 2 | 3 |
3602 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:476-476 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 8.36 | 8.36 | 2.53 | 2.53 | 1.39 | 1.39 | 128 | 94.66 | 88.17 | 1 | 1 | 1.03 | 1.52 | 2 | 0 | 2 | 2 | 3 |
3480 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:497-497 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 3.91 | 3.91 | 1.76 | 1.76 | 0.65 | 0.65 | 128 | 93.62 | 87.68 | 1 | 1 | 1.02 | 2.27 | 2 | 0 | 2 | 2 | 3 |
3606 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:497-497 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 2.65 | 2.65 | 1.08 | 1.08 | 0.44 | 0.44 | 127 | 94.96 | 88.85 | 1 | 1 | 1.02 | 2.04 | 2 | 0 | 2 | 2 | 3 |
3483 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:476-476 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 2.05 | 2.05 | 0.66 | 0.66 | 0.34 | 0.34 | 128 | 93.37 | 89.22 | 1 | 1 | 1.02 | 1.62 | 2 | 0 | 2 | 2 | 3 |
18915 | libgromacs_mpi.so.9.0.0 - pme_gather.cpp:81-348 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | Outermost | 1.81 | 1.81 | 1.13 | 1.13 | 0.30 | 0.30 | 64 | 57.14 | 45.46 | 1.42 | 1.05 | 1.36 | 1.58 | NA | NA | NA | NA | NA |
3609 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:476-476 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 1.43 | 1.43 | 0.45 | 0.45 | 0.24 | 0.24 | 128 | 93.33 | 89.17 | 1 | 1 | 1.02 | 1.58 | 2 | 0 | 2 | 2 | 3 |
5329 | libgromacs_mpi.so.9.0.0 - simd_prune_kernel.cpp:144-206 [...] | void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Innermost | 0.98 | 0.98 | 0.28 | 0.28 | 0.16 | 0.16 | 128 | 87.21 | 80.95 | 1.06 | 1 | 1.13 | 1.46 | 1.25 | 0 | 0 | 1 | 1.75 |
19123 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:358-936 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1] | InBetween | 0.81 | 0.81 | 0.49 | 0.49 | 0.13 | 0.13 | 64 | 62.02 | 19.86 | 1.93 | 1.48 | 4.15 | 1.54 | NA | NA | NA | NA | NA |
5212 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:162-3583 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.74 | 1.24 | 0.27 | 0.35 | 0.12 | 0.21 | 128 | 12.69 | 11.37 | 2.1 | 2.51 | 8.98 | 1.84 | NA | NA | NA | NA | NA |
3487 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:497-497 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.71 | 0.71 | 0.35 | 0.35 | 0.12 | 0.12 | 126 | 94.98 | 91.21 | 1 | 1 | 1.02 | 2.43 | 2 | 0 | 2 | 2 | 3 |
16660 | libgromacs_mpi.so.9.0.0 - lincs.cpp:284-295 [...] | gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>) [clone .isra.0] | InBetween | 0.69 | 0.69 | 0.29 | 0.29 | 0.11 | 0.11 | 124 | 41.3 | 16.85 | 1.35 | 3 | 7.98 | 2.01 | NA | NA | NA | NA | NA |
4108 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:226-236 | copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | Single | 0.57 | 0.57 | 0.22 | 0.22 | 0.09 | 0.09 | 128 | 0 | 6.66 | 1.28 | 1 | 11 | 2 | 0 | 0 | 0 | 7 | 0 |
3475 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:273-545 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Outermost | 0.51 | 17.38 | 0.18 | 3.91 | 0.08 | 2.88 | 128 | 70.83 | 59.69 | 1.22 | 1.02 | 1.34 | 1.73 | NA | NA | NA | NA | NA |
19129 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:277-292 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1] | InBetween | 0.50 | 0.50 | 0.35 | 0.35 | 0.08 | 0.08 | 64 | 26.41 | 9.94 | 1 | 1.32 | 6.25 | 1.75 | NA | NA | NA | NA | NA |
4320 | libgromacs_mpi.so.9.0.0 - kernel_common.cpp:56-74 [...] | clearForceBuffer(nbnxn_atomdata_t*, int) | Single | 0.49 | 0.49 | 0.19 | 0.19 | 0.08 | 0.08 | 128 | 70.59 | 38.97 | 1 | 1 | 2 | 1.94 | NA | NA | NA | NA | NA |
3613 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:497-497 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.47 | 0.47 | 0.21 | 0.21 | 0.08 | 0.08 | 124 | 92.99 | 89.25 | 1 | 1 | 1.02 | 2.17 | 2 | 0 | 2 | 2 | 3 |
16071 | libgromacs_mpi.so.9.0.0 - calc_verletbuf.h:263-284 [...] | energyDrift(gmx::ArrayRef<VerletbufAtomtype const>, gmx_ffparams_t const*, float, pot_derivatives_t const&, pot_derivatives_t const&, pot_derivatives_t const&, float, float, float, int, float) | Innermost | 0.43 | 0.43 | 0.31 | 0.31 | 0.07 | 0.07 | 48 | 9 | 8.88 | 1.31 | 1.33 | 7.71 | 1.37 | NA | NA | NA | NA | NA |
19150 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:104-145 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.0] | Innermost | 0.42 | 0.42 | 0.25 | 0.25 | 0.07 | 0.07 | 64 | 5.88 | 7.35 | 1.4 | 1.64 | 8 | 1.5 | 2 | 4 | 1 | 0 | 8 |
3601 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:273-545 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Outermost | 0.41 | 12.19 | 0.14 | 2.77 | 0.07 | 2.02 | 128 | 66.5 | 54.8 | 1.12 | 1.02 | 1.39 | 1.67 | NA | NA | NA | NA | NA |
19200 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:853-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.41 | 0.41 | 0.26 | 0.26 | 0.07 | 0.07 | 64 | 0 | 12.5 | 1 | 1 | 8 | 1.61 | 0 | 0 | 0 | 2 | 0 |
3477 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.35 | 0.35 | 0.13 | 0.13 | 0.06 | 0.06 | 128 | 89.6 | 83.82 | 1 | 1 | 1.02 | 1.93 | 4 | 1 | 4 | 1 | 1 |
16999 | libgromacs_mpi.so.9.0.0 - settle.cpp:425-433 [...] | void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 16, float const*, true, false>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*) [clone .constprop.0] | Single | 0.34 | 0.34 | 0.13 | 0.13 | 0.06 | 0.06 | 128 | 100 | 100 | 1.01 | 1 | 1 | 1.9 | 3 | 0 | 0 | 3 | 37 |
16654 | libgromacs_mpi.so.9.0.0 - lincs.cpp:425-440 [...] | gmx::lincs_update_atoms_ind(gmx::ArrayRef<int const>, gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float, gmx::ArrayRef<float const>, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>, flo... | Single | 0.33 | 0.33 | 0.18 | 0.18 | 0.05 | 0.05 | 118 | 42.11 | 11.84 | 1 | 1.16 | 5.33 | 2.59 | 0 | 1 | 0 | 6 | 0 |
3479 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:518-518 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.32 | 0.32 | 0.39 | 0.39 | 0.05 | 0.05 | 43 | 96.39 | 86.45 | 1 | 1 | 1.02 | 2.06 | 1 | 0 | 1 | 2 | 3 |
5218 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:162-226 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.31 | 0.31 | 0.11 | 0.11 | 0.05 | 0.05 | 128 | 88.25 | 44.17 | 1.03 | 1.11 | 1.48 | 1.78 | 3 | 0 | 0 | 1 | 0 |
3603 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.30 | 0.30 | 0.12 | 0.12 | 0.05 | 0.05 | 128 | 89.39 | 83.49 | 1 | 1 | 1.02 | 2.03 | 4 | 1 | 4 | 1 | 1 |
19209 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:783-789 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.29 | 0.29 | 0.17 | 0.17 | 0.05 | 0.05 | 64 | 0 | 12.23 | 1 | 1 | 8.57 | 1.48 | NA | NA | NA | NA | NA |
3481 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.27 | 0.27 | 0.18 | 0.18 | 0.04 | 0.04 | 115 | 90.54 | 84.83 | 1 | 1 | 1.02 | 3.04 | 4 | 1 | 4 | 1 | 1 |
18600 | libgromacs_mpi.so.9.0.0 - bonded.cpp:1151-1177 [...] | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*... | Outermost | 0.26 | 0.29 | 0.15 | 0.16 | 0.04 | 0.05 | 115 | 77.49 | 49.4 | 1.06 | 1.05 | 1.35 | 2.66 | NA | NA | NA | NA | NA |
3605 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:518-518 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.23 | 0.23 | 0.28 | 0.28 | 0.04 | 0.04 | 62 | 96.3 | 86.11 | 1 | 1 | 1.02 | 2.96 | 1 | 0 | 1 | 2 | 3 |
16680 | libgromacs_mpi.so.9.0.0 - lincs.cpp:845-857 [...] | gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa... | Single | 0.22 | 0.22 | 0.14 | 0.14 | 0.04 | 0.04 | 116 | 100 | 91.36 | 1.01 | 1 | 1.06 | 3 | 1 | 6 | 0 | 0 | 12 |
3607 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.22 | 0.22 | 0.12 | 0.12 | 0.04 | 0.04 | 121 | 90.13 | 84.17 | 1 | 1 | 1.02 | 2.64 | 4 | 1 | 4 | 1 | 1 |
19204 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:916-918 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.18 | 0.18 | 0.13 | 0.13 | 0.03 | 0.03 | 64 | 0 | 12.5 | 1 | 1 | 8 | 1.83 | 0 | 1 | 0 | 1 | 0 |
18614 | libgromacs_mpi.so.9.0.0 - bonded.cpp:2022-2124 [...] | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*,... | Outermost | 0.18 | 0.24 | 0.10 | 0.13 | 0.03 | 0.04 | 117 | 71.55 | 33.36 | 1 | 1.13 | 1.89 | 2.62 | 2 | 0 | 0 | 16 | 0 |
4094 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:1137-1143 [...] | reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone ._omp_fn.0] | Innermost | 0.16 | 0.16 | 0.07 | 0.07 | 0.03 | 0.03 | 128 | 0 | 6.25 | 1.11 | 1.1 | 9.41 | 2.15 | 0 | 2 | 0 | 2 | 0 |
18780 | libgromacs_mpi.so.9.0.0 - pairs.cpp:873-903 [...] | do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<bool const>, gmx::ArrayRef<un... | Outermost | 0.16 | 0.20 | 0.10 | 0.12 | 0.03 | 0.03 | 114 | 67.69 | 35.96 | 1.11 | 1.05 | 1.74 | 2.84 | NA | NA | NA | NA | NA |
19039 | libgromacs_mpi.so.9.0.0 - stl_vector.h:1126-1126 [...] | do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>) | Innermost | 0.15 | 0.15 | 0.37 | 0.37 | 0.02 | 0.02 | 16 | 0 | 6.41 | 1.4 | 1 | 7.08 | 1.61 | 1.75 | 0 | 4 | 4.75 | 0 |
19026 | libgromacs_mpi.so.9.0.0 - pme_redistribute.cpp:96-103 | pme_calc_pidx_wrapper(gmx::ArrayRef<gmx::BasicVector<float> const>, float const (*) [3], PmeAtomComm*) [clone ._omp_fn.0] | Innermost | 0.13 | 0.13 | 0.10 | 0.10 | 0.02 | 0.02 | 64 | 0 | 6.25 | 3 | 1 | 8 | 1.97 | 0 | 2 | 4 | 0 | 0 |
4088 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:1070-1073 [...] | nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone ._omp_fn.0] | InBetween | 0.13 | 0.13 | 0.05 | 0.05 | 0.02 | 0.02 | 127 | 56.25 | 61.72 | 1.17 | 1 | 1.02 | 2.16 | NA | NA | NA | NA | NA |
19148 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:172-174 | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.0] | Innermost | 0.11 | 0.11 | 0.10 | 0.10 | 0.02 | 0.02 | 64 | 0 | 6.25 | 1 | 1 | 6.4 | 2.2 | 0 | 1 | 1 | 5 | 1 |
19028 | libgromacs_mpi.so.9.0.0 - pme_redistribute.cpp:455-468 [...] | dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef<gmx::BasicVector<float> >, bool) | Single | 0.10 | 0.10 | 0.23 | 0.23 | 0.02 | 0.02 | 16 | 0 | 6.67 | 1.35 | 1 | 7.15 | 1.38 | 1.75 | 0 | 1 | 4.75 | 0 |
17042 | libgromacs_mpi.so.9.0.0 - vec.h:292-292 | clearRVecs(gmx::ArrayRef<gmx::BasicVector<float> >, bool) [clone ._omp_fn.0] | Single | 0.10 | 0.10 | 0.05 | 0.05 | 0.02 | 0.02 | 123 | 100 | 50 | 1 | 1 | 2 | 2.59 | 0 | 1 | 0 | 0 | 0 |
4113 | libgromacs_mpi.so.9.0.0 - grid.h:262-266 [...] | nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::AtomLocality, float const (*) [3], nbnxn_atomdata_t*) [clone ._omp_fn.0] | Innermost | 0.10 | 0.10 | 0.05 | 0.05 | 0.02 | 0.02 | 127 | 0 | 7.81 | 1 | 1 | 5.41 | 2.51 | 4 | 0 | 0 | 4 | 1 |
18957 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:402-404 | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Innermost | 0.10 | 0.10 | 0.07 | 0.07 | 0.02 | 0.02 | 64 | 100 | 50 | 1 | 1 | 1.36 | 1.96 | 1 | 2 | 0 | 0 | 0 |
19102 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:683-702 | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.2] | InBetween | 0.10 | 0.13 | 0.07 | 0.11 | 0.02 | 0.02 | 64 | 26.67 | 17.73 | 1.79 | 1.55 | 4.24 | 1.85 | NA | NA | NA | NA | NA |
5745 | libgromacs_mpi.so.9.0.0 - domdec.cpp:415-419 [...] | dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*) | Innermost | 0.09 | 0.09 | 0.12 | 0.12 | 0.02 | 0.02 | 32 | 0 | 6.25 | 1 | 1.08 | 8.42 | 1.61 | 0 | 2 | 0 | 4 | 0 |
16679 | libgromacs_mpi.so.9.0.0 - lincs.cpp:966-978 [...] | gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa... | Innermost | 0.09 | 0.09 | 0.08 | 0.08 | 0.02 | 0.02 | 103 | 100 | 87.72 | 1.02 | 1 | 1.1 | 3.29 | 1 | 5 | 0 | 0 | 6 |
16681 | libgromacs_mpi.so.9.0.0 - lincs.cpp:1133-1137 [...] | gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa... | Outermost | 0.09 | 0.11 | 0.06 | 0.06 | 0.02 | 0.02 | 115 | 0 | 6.25 | 1.03 | 1.11 | 7.41 | 2.94 | NA | NA | NA | NA | NA |
6798 | libgromacs_mpi.so.9.0.0 - threaded_force_buffer.cpp:207-211 [...] | void gmx::(anonymous namespace)::reduceThreadForceBuffers<float [4]>(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<std::unique_ptr<gmx::ThreadForceBuffer<float [4]>, std::default_delete<gmx::ThreadForceBuffer<fl... | InBetween | 0.08 | 0.08 | 0.08 | 0.08 | 0.01 | 0.01 | 106 | 31.82 | 12.36 | 1.38 | 1.31 | 6.32 | 4.15 | NA | NA | NA | NA | NA |
5328 | libgromacs_mpi.so.9.0.0 - simd_prune_kernel.cpp:106-230 [...] | void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Outermost | 0.08 | 1.06 | 0.04 | 0.29 | 0.01 | 0.18 | 123 | 50.88 | 46.71 | 1.03 | 1 | 1.75 | 2.73 | NA | NA | NA | NA | NA |
17129 | libgromacs_mpi.so.9.0.0 - update.cpp:1706-1706 | gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef<unsigned short const>, t_state*, gmx_wallcycle*, bool) [clone ._omp_fn.0] | Single | 0.08 | 0.08 | 0.06 | 0.06 | 0.01 | 0.01 | 121 | 0 | 9.38 | 1 | 1 | 7.11 | 3.67 | 0 | 0 | 2 | 0 | 0 |
3482 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:273-555 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Outermost | 0.07 | 2.99 | 0.04 | 0.72 | 0.01 | 0.50 | 124 | 65.13 | 56.46 | 1.13 | 1.04 | 1.2 | 3.01 | NA | NA | NA | NA | NA |
19063 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:233-233 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.07 | 0.07 | 0.05 | 0.05 | 0.01 | 0.01 | 64 | 100 | 100 | 1 | 1 | 1 | 1.9 | 0 | 3 | 0 | 0 | 0 |
5219 | libgromacs_mpi.so.9.0.0 - new_allocator.h:187-187 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.07 | 0.07 | 0.03 | 0.03 | 0.01 | 0.01 | 123 | 2.56 | 8.52 | 1.53 | 1 | 8.49 | 2.04 | 1.5 | 0.5 | 0 | 0 | 1 |
5221 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:162-226 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.07 | 0.07 | 0.04 | 0.04 | 0.01 | 0.01 | 124 | 86.26 | 43.71 | 1.03 | 1.11 | 1.48 | 2.83 | 2.5 | 0 | 0 | 1.5 | 0 |
18615 | libgromacs_mpi.so.9.0.0 - bonded.cpp:2072-2095 | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*,... | Innermost | 0.07 | 0.07 | 0.05 | 0.05 | 0.01 | 0.01 | 105 | 4.9 | 7.17 | 3.01 | 1 | 9.57 | 3.04 | 1 | 0 | 0 | 11 | 0 |
3608 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:273-555 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Outermost | 0.06 | 2.09 | 0.03 | 0.49 | 0.01 | 0.35 | 121 | 64.05 | 55.76 | 1.23 | 1.04 | 1.32 | 2.59 | NA | NA | NA | NA | NA |
19120 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:441-447 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1] | InBetween | 0.06 | 0.11 | 0.05 | 0.10 | 0.01 | 0.02 | 61 | 27.12 | 18.86 | 2.01 | 1 | 4.96 | 2.14 | NA | NA | NA | NA | NA |
5228 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:1330-1430 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.06 | 0.07 | 0.04 | 0.05 | 0.01 | 0.01 | 115 | 0 | 7.92 | 1 | 1 | 10.11 | 3.07 | NA | NA | NA | NA | NA |
3484 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.06 | 0.06 | 0.04 | 0.04 | 0.01 | 0.01 | 114 | 89.17 | 85.89 | 1 | 1 | 1.02 | 2.7 | 3 | 2 | 3 | 1 | 2 |
19108 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:635-1010 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.2] | InBetween | 0.06 | 0.06 | 0.05 | 0.05 | 0.01 | 0.01 | 61 | 27.91 | 18.24 | 1.6 | 1.46 | 3.73 | 2.08 | NA | NA | NA | NA | NA |
18639 | libgromacs_mpi.so.9.0.0 - bonded.cpp:444-1084 [...] | std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, flo... | Single | 0.06 | 0.06 | 0.04 | 0.04 | 0.01 | 0.01 | 93 | 10.65 | 8.88 | 1.32 | 1.56 | 7.57 | 2.58 | 2 | 1 | 0 | 4 | 0.5 |
19136 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:876-878 | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) | Innermost | 0.05 | 0.05 | 0.14 | 0.14 | 0.01 | 0.01 | 16 | 100 | 50 | 1 | 1.02 | 1.22 | 1.71 | 1 | 2 | 0 | 0 | 0 |
19054 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:498-510 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.05 | 0.05 | 0.04 | 0.04 | 0.01 | 0.01 | 63 | 59.12 | 25.09 | 1 | 1.58 | 2.73 | 1.87 | 0 | 6 | 0 | 0 | 0 |
19201 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:849-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.05 | 0.46 | 0.06 | 0.28 | 0.01 | 0.08 | 62 | 0 | 8.96 | 1 | 1 | 11.43 | 3.01 | NA | NA | NA | NA | NA |
5220 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:162-964 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.05 | 0.05 | 0.03 | 0.03 | 0.01 | 0.01 | 116 | 2.25 | 7.91 | 1.47 | 1 | 9.22 | 3.05 | 1.5 | 0.5 | 0 | 0 | 1 |
19122 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:445-447 | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1] | Innermost | 0.05 | 0.05 | 0.05 | 0.05 | 0.01 | 0.01 | 60 | 100 | 50 | 1 | 1 | 1.36 | 2.36 | 1 | 1 | 2 | 0 | 0 |
4085 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:1017-1187 [...] | nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone ._omp_fn.0] | InBetween | 0.05 | 0.18 | 0.03 | 0.07 | 0.01 | 0.03 | 108 | 16.22 | 11.74 | 2.06 | 1 | 8.57 | 2.55 | NA | NA | NA | NA | NA |
19021 | libgromacs_mpi.so.9.0.0 - vectypes.h:136-146 [...] | gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*) [clone ._omp_fn.0] | Single | 0.05 | 0.05 | 0.03 | 0.03 | 0.01 | 0.01 | 101 | 100 | 50 | 1 | 1 | 1.2 | 2.43 | 0 | 2 | 0 | 0 | 0 |
3610 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.05 | 0.05 | 0.04 | 0.04 | 0.01 | 0.01 | 112 | 88.97 | 85.64 | 1 | 1 | 1.02 | 4.05 | 3 | 2 | 3 | 1 | 2 |
18781 | libgromacs_mpi.so.9.0.0 - pairs.cpp:879-903 [...] | do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<bool const>, gmx::ArrayRef<un... | Innermost | 0.05 | 0.05 | 0.04 | 0.04 | 0.01 | 0.01 | 94 | 6.21 | 7.41 | 1.56 | 1.25 | 7.5 | 3.21 | 1 | 0 | 0 | 9.75 | 0 |
5738 | libgromacs_mpi.so.9.0.0 - domdec.cpp:289-291 | dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> >, gmx_wallcycle*) | Innermost | 0.05 | 0.05 | 0.06 | 0.06 | 0.01 | 0.01 | 31 | 0 | 9.38 | 1 | 1 | 6.15 | 1.73 | 0 | 1 | 1 | 3 | 0 |
3486 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:518-518 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.05 | 0.05 | 0.05 | 0.05 | 0.01 | 0.01 | 36 | 97.39 | 90.22 | 1 | 1 | 1.02 | 1.56 | 1 | 0 | 1 | 2 | 3 |
3488 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.04 | 0.04 | 0.04 | 0.04 | 0.01 | 0.01 | 84 | 89.65 | 86.8 | 1 | 1 | 1.02 | 3.32 | 3 | 2 | 3 | 1 | 2 |
19053 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:233-560 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Outermost | 0.04 | 0.26 | 0.07 | 0.19 | 0.01 | 0.04 | 64 | 36.92 | 22.19 | 1.35 | 1.23 | 1.89 | 3.65 | NA | NA | NA | NA | NA |
17000 | libgromacs_mpi.so.9.0.0 - settle.cpp:425-676 [...] | void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 16, float const*, true, true>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*) | Single | 0.04 | 0.04 | 0.03 | 0.03 | 0.01 | 0.01 | 102 | 99.8 | 99.83 | 1.01 | 1 | 1 | 3.15 | 4 | 0 | 0 | 29 | 5 |
6814 | libgromacs_mpi.so.9.0.0 - threaded_force_buffer.cpp:78-81 [...] | gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies() | Single | 0.04 | 0.04 | 0.05 | 0.05 | 0.01 | 0.01 | 86 | 94.12 | 47.79 | 1 | 1 | 2 | 4.15 | 0 | 1 | 2 | 0 | 0 |
16820 | libgromacs_mpi.so.9.0.0 - mdatoms.cpp:276-438 [...] | atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*) [clone ._omp_fn.0] | Outermost | 0.04 | 0.04 | 0.03 | 0.03 | 0.01 | 0.01 | 104 | 10.83 | 9.18 | 1.44 | 1.97 | 6.12 | 2.55 | NA | NA | NA | NA | NA |
5878 | libgromacs_mpi.so.9.0.0 - domdec_specatomcomm.cpp:229-232 | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector<float>*, gmx::BasicVector<float>*, bool) | Innermost | 0.04 | 0.04 | 0.06 | 0.06 | 0.01 | 0.01 | 31 | 0 | 9.38 | 1 | 1 | 6.15 | 2.03 | 0 | 1 | 1 | 1 | 0 |
18956 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:395-419 [...] | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Outermost | 0.04 | 0.13 | 0.03 | 0.09 | 0.01 | 0.02 | 62 | 26.23 | 18.55 | 2.14 | 1 | 5.54 | 2.32 | NA | NA | NA | NA | NA |
3614 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.04 | 0.04 | 0.04 | 0.04 | 0.01 | 0.01 | 88 | 89.36 | 86.44 | 1 | 1 | 1.02 | 3.31 | 3 | 2 | 3 | 1 | 2 |
5211 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:162-3583 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.04 | 1.28 | 0.02 | 0.37 | 0.01 | 0.21 | 101 | 4.55 | 6.89 | 1.44 | 1.71 | 11.77 | 2.76 | NA | NA | NA | NA | NA |
5960 | libgromacs_mpi.so.9.0.0 - ga2la.h:112-114 [...] | int assignInteractionsForAtom<false>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float> const>, In... | Outermost | 0.03 | 0.07 | 0.03 | 0.05 | 0.01 | 0.01 | 84 | 0.73 | 7.07 | 2.56 | 2.04 | 6.87 | 2.83 | NA | NA | NA | NA | NA |
6077 | libgromacs_mpi.so.9.0.0 - partition.cpp:1435-2024 [...] | setup_dd_communication(gmx_domdec_t*, float (*) [3], gmx_ddbox_t*, t_forcerec*, t_state*) [clone ._omp_fn.0] | InBetween | 0.03 | 0.03 | 0.03 | 0.03 | 0.01 | 0.01 | 98 | 23.79 | 10.94 | 1.84 | 1.67 | 6.06 | 2.77 | NA | NA | NA | NA | NA |
18601 | libgromacs_mpi.so.9.0.0 - bonded.cpp:1157-1177 | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*... | Innermost | 0.03 | 0.03 | 0.03 | 0.03 | 0.01 | 0.01 | 83 | 8.89 | 8.06 | 2.55 | 1 | 10.54 | 2.43 | NA | NA | NA | NA | NA |
17149 | libgromacs_mpi.so.9.0.0 - avx512fintrin.h:431-13377 [...] | do_update_md(int, int, float, long, float const (*) [3], float (*) [3], float (*) [3], float const (*) [3], TemperatureCoupling, PressureCoupling, int, int, gmx::ArrayRef<unsigned short const>, AccelerationType, gmx::ArrayRef<unsigned short const&... | Single | 0.03 | 0.03 | 0.02 | 0.02 | 0.01 | 0.01 | 90 | 100 | 100 | 1 | 1 | 1 | 2.68 | 0 | 5 | 0 | 0 | 0 |
3612 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:518-518 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.03 | 0.03 | 0.05 | 0.05 | 0.01 | 0.01 | 38 | 97.3 | 89.86 | 1 | 1 | 1.02 | 2.28 | 1 | 0 | 1 | 2 | 3 |
16756 | libgromacs_mpi.so.9.0.0 - md_support.cpp:181-219 [...] | void calc_ke_part_normal<false>(float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<gmx::BasicVector<float> const>, float const (*) [3], t_grpopts const*, t_mdatoms const*, gmx_ekindata_t*, t_nrnb*... | Innermost | 0.03 | 0.03 | 0.02 | 0.02 | 0.01 | 0.01 | 93 | 57.97 | 16.28 | 1.08 | 1.6 | 3.67 | 2.78 | 1 | 3 | 0 | 2.33 | 0 |
19105 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:693-695 | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.2] | Innermost | 0.03 | 0.03 | 0.04 | 0.04 | 0.00 | 0.00 | 53 | 100 | 50 | 1 | 1 | 1.36 | 3.51 | 1 | 2 | 0 | 0 | 0 |
18651 | libgromacs_mpi.so.9.0.0 - bonded.cpp:1913-2008 [...] | std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, floa... | Innermost | 0.02 | 0.02 | 0.03 | 0.03 | 0.00 | 0.00 | 64 | 3.64 | 7.61 | 1.3 | 1.1 | 7.17 | 3.12 | 2 | 1 | 0 | 1 | 1 |
5227 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:1330-1430 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.02 | 0.09 | 0.02 | 0.05 | 0.00 | 0.02 | 79 | 0 | 9.38 | 1 | 1 | 7.2 | 2.68 | NA | NA | NA | NA | NA |
3478 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:510-513 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)1, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.02 | 0.02 | 0.04 | 0.04 | 0.00 | 0.00 | 31 | 95.45 | 86.15 | 1 | 1 | 1.02 | 2.25 | 3 | 1 | 2 | 2 | 2 |
5199 | libgromacs_mpi.so.9.0.0 - new_allocator.h:187-187 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.02 | 1.31 | 0.02 | 0.37 | 0.00 | 0.22 | 73 | 22.88 | 20.03 | 1.73 | 1 | 2.19 | 2.65 | NA | NA | NA | NA | NA |
19059 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:456-469 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.02 | 0.02 | 0.04 | 0.04 | 0.00 | 0.00 | 53 | 4.65 | 7.12 | 1 | 1.67 | 8 | 3.44 | 0 | 0 | 14 | 0 | 0 |
18929 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:529-539 [...] | unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.1] | InBetween | 0.02 | 0.02 | 0.02 | 0.02 | 0.00 | 0.00 | 52 | 26.67 | 18.75 | 1.93 | 1 | 5.2 | 2.43 | NA | NA | NA | NA | NA |
17044 | libgromacs_mpi.so.9.0.0 - vec.h:141-145 | sum_forces(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> const>) [clone ._omp_fn.0] | Single | 0.02 | 0.02 | 0.02 | 0.02 | 0.00 | 0.00 | 69 | 100 | 50 | 1 | 1 | 1.2 | 3.22 | 0 | 2 | 0 | 0 | 0 |
19065 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:533-542 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.02 | 0.02 | 0.03 | 0.03 | 0.00 | 0.00 | 52 | 100 | 50 | 1 | 1 | 1 | 2.45 | 0 | 3 | 0 | 0 | 0 |
5962 | libgromacs_mpi.so.9.0.0 - localtopology.cpp:506-537 [...] | int assignInteractionsForAtom<false>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float> const>, In... | Innermost | 0.02 | 0.02 | 0.02 | 0.02 | 0.00 | 0.00 | 61 | 0 | 6.25 | 1 | 1 | 10.22 | 2.42 | NA | NA | NA | NA | NA |
5200 | libgromacs_mpi.so.9.0.0 - stl_vector.h:990-1936 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.02 | 1.35 | 0.02 | 0.38 | 0.00 | 0.22 | 66 | 3.45 | 9.71 | 2.4 | 2.01 | 7.57 | 2.67 | NA | NA | NA | NA | NA |
18776 | libgromacs_mpi.so.9.0.0 - pairs.cpp:616-834 [...] | do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<bool const>, gmx::ArrayRef<un... | Single | 0.02 | 0.02 | 0.02 | 0.02 | 0.00 | 0.00 | 60 | 21.05 | 10.1 | 1.72 | 1.4 | 7.74 | 2.47 | NA | NA | NA | NA | NA |
5982 | libgromacs_mpi.so.9.0.0 - hashedmap.h:277-282 [...] | void make_exclusions_zone<false>(gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef<MolblockIndices const>, std::vector<gmx_moltype_t, std::allocator<gmx_moltype_t> > const&, gmx... | Innermost | 0.02 | 0.02 | 0.02 | 0.02 | 0.00 | 0.00 | 70 | 0 | 6.25 | 1 | 1 | 16 | 2.89 | 0 | 0 | 0 | 1 | 0 |
3604 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:510-513 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.02 | 0.02 | 0.04 | 0.04 | 0.00 | 0.00 | 34 | 95.35 | 85.83 | 1 | 1 | 1.02 | 2.48 | 2 | 1 | 2 | 2 | 2 |
16683 | libgromacs_mpi.so.9.0.0 - lincs.cpp:1135-1137 [...] | gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa... | Innermost | 0.02 | 0.02 | 0.04 | 0.04 | 0.00 | 0.00 | 54 | 0 | 6.25 | 1 | 1.09 | 7.58 | 4.06 | 1 | 3 | 0 | 2 | 0 |
19060 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:440-453 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.02 | 0.02 | 0.03 | 0.03 | 0.00 | 0.00 | 49 | 5.26 | 7.24 | 1 | 1.67 | 8 | 3.3 | 0 | 0 | 14 | 0 | 0 |
16149 | libgromacs_mpi.so.9.0.0 - calcvir.cpp:61-67 [...] | calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3]) | Single | 0.02 | 0.02 | 0.02 | 0.02 | 0.00 | 0.00 | 61 | 0 | 6.25 | 1 | 1 | 9.6 | 3.01 | 1 | 0 | 2 | 0 | 0 |
6794 | libgromacs_mpi.so.9.0.0 - threaded_force_buffer.cpp:178-211 [...] | void gmx::(anonymous namespace)::reduceThreadForceBuffers<float [4]>(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<std::unique_ptr<gmx::ThreadForceBuffer<float [4]>, std::default_delete<gmx::ThreadForceBuffer<fl... | Outermost | 0.02 | 0.11 | 0.02 | 0.07 | 0.00 | 0.02 | 57 | 51.06 | 24.21 | 1.85 | 1.52 | 3.41 | 2.89 | NA | NA | NA | NA | NA |
5981 | libgromacs_mpi.so.9.0.0 - hashedmap.h:274-282 [...] | void make_exclusions_zone<false>(gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef<MolblockIndices const>, std::vector<gmx_moltype_t, std::allocator<gmx_moltype_t> > const&, gmx... | InBetween | 0.02 | 0.03 | 0.02 | 0.03 | 0.00 | 0.01 | 59 | 0 | 8.59 | 1 | 1 | 7.25 | 2.99 | NA | NA | NA | NA | NA |
5131 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:291-295 | void get_cell_range<1>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*) | Single | 0.02 | 0.02 | 0.02 | 0.02 | 0.00 | 0.00 | 64 | 0 | 6.25 | 1.44 | 2.17 | 16 | 3.24 | 2 | 0 | 0 | 0 | 0 |
5224 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:2082-2086 | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.00 | 0.00 | 57 | 0 | 8.33 | 1 | 1 | 5.33 | 2.25 | NA | NA | NA | NA | NA |
4251 | libgromacs_mpi.so.9.0.0 - grid.cpp:416-421 | Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>) [clone .constprop.2] [clone .isra.0] | Single | 0.01 | 0.01 | 0.02 | 0.02 | 0.00 | 0.00 | 54 | 0 | 6.25 | 1 | 1 | 14.75 | 2.92 | NA | NA | NA | NA | NA |
5195 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:2868-3623 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.01 | 0.04 | 0.01 | 0.03 | 0.00 | 0.01 | 61 | 5.66 | 9.58 | 3.91 | 1.82 | 6.35 | 2.47 | NA | NA | NA | NA | NA |
19134 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:799-878 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) | InBetween | 0.01 | 0.07 | 0.04 | 0.19 | 0.00 | 0.01 | 16 | 30.38 | 19.94 | 1.65 | 1.55 | 3.85 | 1.75 | NA | NA | NA | NA | NA |
5961 | libgromacs_mpi.so.9.0.0 - hashedmap.h:277-282 [...] | int assignInteractionsForAtom<false>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float> const>, In... | Innermost | 0.01 | 0.01 | 0.02 | 0.02 | 0.00 | 0.00 | 44 | 0 | 6.25 | 1 | 1 | 16 | 2.55 | 0 | 0 | 0 | 1 | 0 |
5197 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:3349-3378 | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.01 | 0.01 | 0.02 | 0.02 | 0.00 | 0.00 | 53 | 5.36 | 7.92 | 1.89 | 1.11 | 9.17 | 3.12 | NA | NA | NA | NA | NA |
18616 | libgromacs_mpi.so.9.0.0 - bonded.cpp:2179-2254 [...] | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*... | Outermost | 0.01 | 0.02 | 0.03 | 0.05 | 0.00 | 0.00 | 30 | 72.29 | 35.81 | 1 | 1.14 | 1.89 | 3.13 | 2 | 0 | 0 | 17 | 0 |
5740 | libgromacs_mpi.so.9.0.0 - domdec.cpp:297-302 [...] | dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> >, gmx_wallcycle*) | Innermost | 0.01 | 0.01 | 0.05 | 0.05 | 0.00 | 0.00 | 11 | 0 | 6.25 | 1 | 1.12 | 8.62 | 1.64 | 0 | 2 | 0 | 4 | 0 |
19062 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:554-560 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.00 | 0.00 | 42 | 100 | 50 | 1.02 | 1.15 | 1.22 | 1.94 | 0 | 2 | 0 | 0 | 0 |
6095 | libgromacs_mpi.so.9.0.0 - hashedmap.h:232-255 [...] | clearDDStateIndices(gmx_domdec_t*, bool) | Innermost | 0.01 | 0.01 | 0.03 | 0.03 | 0.00 | 0.00 | 29 | 0 | 7.81 | 1 | 1 | 16 | 2.68 | 0 | 0 | 0 | 1 | 0 |
5872 | libgromacs_mpi.so.9.0.0 - domdec_specatomcomm.cpp:285-287 [...] | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector<float>*, gmx::BasicVector<float>*, bool) | Innermost | 0.01 | 0.01 | 0.03 | 0.03 | 0.00 | 0.00 | 26 | 100 | 50 | 1 | 1 | 1.33 | 2.56 | 0 | 2 | 0 | 0 | 0 |
6793 | libgromacs_mpi.so.9.0.0 - threaded_force_buffer.cpp:182-186 [...] | void gmx::(anonymous namespace)::reduceThreadForceBuffers<float [4]>(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<std::unique_ptr<gmx::ThreadForceBuffer<float [4]>, std::default_delete<gmx::ThreadForceBuffer<fl... | Innermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.00 | 0.00 | 43 | 33.33 | 14.58 | 2.92 | 1 | 5.18 | 2.35 | NA | NA | NA | NA | NA |
5230 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:1341-1357 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.01 | 0.01 | 0.02 | 0.02 | 0.00 | 0.00 | 37 | 0 | 6.25 | 1 | 1 | 12 | 3.49 | NA | NA | NA | NA | NA |