| Loop id | Source Location | Source Function | Level | Coverage 1x1 (%) | Max Time Over Threads 1x1 (s) | Time w.r.t. Wall Time 1x1 (s) | Nb Threads 1x1 | GFLOPS 1x1 | Vectorization Ratio (%) | Vector Length Use (%) | Speedup If No Scalar Integer | Speedup If FP Vectorized | Speedup If Fully Vectorized | Speedup If Perfect Load Balancing 1x1 | Stride 0 | Stride 1 | Stride n | Stride Unknown | Stride Indirect |
|---|
| 1064 | libgromacs_mpi.so.7 - kernel_outer.h:547-547 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 28.21 | 91.23 | 91.24 | 1 | 51.06 | 92.21 | 85.88 | 1 | 1 | 1.02 | 1 | 2 | 0 | 1 | 2 | 3 |
| 15455 | libgromacs_mpi.so.7 - fft5d.cpp:884-886 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 11.55 | 37.37 | 37.37 | 1 | 0.00 | 91.67 | 23.44 | 1.07 | 1 | 6.61 | 1 | 0 | 0 | 0 | 0 | 2 |
| 1062 | libgromacs_mpi.so.7 - kernel_outer.h:565-565 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 10.74 | 34.76 | 34.76 | 1 | 52.54 | 93.83 | 87.73 | 1 | 1 | 1.02 | 1 | 2 | 0 | 1 | 2 | 3 |
| 15448 | libgromacs_mpi.so.7 - fft5d.cpp:947-949 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 6.73 | 21.78 | 21.78 | 1 | 0.00 | 83.33 | 21.88 | 1.09 | 1 | 7.27 | 1 | 0 | 0 | 0 | 0 | 2 |
| 1071 | libgromacs_mpi.so.7 - kernel_outer.h:547-547 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 4.25 | 13.74 | 13.74 | 1 | 58.34 | 88.84 | 85.03 | 1 | 1 | 1.01 | 1 | 2 | 0 | 1 | 2 | 3 |
| 15113 | libgromacs_mpi.so.7 - pme_gather.cpp:94-348 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | Outermost | 4.2 | 13.6 | 13.6 | 1 | 14.96 | 64.42 | 39.2 | 1.72 | 1.07 | 1.41 | 1 | NA | NA | NA | NA | NA |
| 13345 | libgromacs_mpi.so.7 - lincs.cpp:270-287 [...] | gmx::lincs_matrix_expand(gmx::Lincs const&, gmx::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>) | InBetween | 3.54 | 11.45 | 11.45 | 1 | 2.75 | 55.65 | 33.37 | 1.38 | 1.11 | 1.43 | 1 | 1 | 0 | 0 | 6 | 0 |
| 15382 | libgromacs_mpi.so.7 - pme_spread.cpp:358-400 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.11] | InBetween | 2.44 | 7.9 | 7.9 | 1 | 4.93 | 63.64 | 25.99 | 2.06 | 2.33 | 1.43 | 1 | NA | NA | NA | NA | NA |
| 15388 | libgromacs_mpi.so.7 - pme_spread.cpp:277-975 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.11] | InBetween | 1.98 | 6.4 | 6.4 | 1 | 5.06 | 49.32 | 15.84 | 1.04 | 2.14 | 7.12 | 1 | NA | NA | NA | NA | NA |
| 1069 | libgromacs_mpi.so.7 - kernel_outer.h:565-565 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 1.57 | 5.07 | 5.07 | 1 | 65.33 | 90.32 | 86.69 | 1 | 1 | 1.01 | 1 | 2 | 0 | 1 | 2 | 3 |
| 1065 | libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:71-462 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 1.41 | 4.56 | 4.56 | 1 | 37.61 | 89.68 | 83.72 | 1.04 | 1 | 1.02 | 1 | 2 | 1 | 1 | 3 | 3 |
| 15276 | libgromacs_mpi.so.7 - pme_solve.cpp:555-561 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 1.1 | 3.57 | 3.57 | 1 | 1.84 | 90.91 | 26.14 | 1.09 | 1.76 | 5.24 | 1 | 0 | 1 | 0 | 0 | 1 |
| 1063 | libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:71-462 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 1.05 | 3.41 | 3.41 | 1 | 47.62 | 90.76 | 85.03 | 1.03 | 1 | 1.02 | 1 | 2 | 1 | 0 | 5 | 2 |
| 1060 | libgromacs_mpi.so.7 - kernel_outer.h:581-581 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 1 | 3.25 | 3.25 | 1 | 36.58 | 97.8 | 86.95 | 1 | 1 | 1.03 | 1 | 2 | 0 | 1 | 2 | 2 |
| 14760 | libgromacs_mpi.so.7 - bonded.cpp:2066-2126 [...] | 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*,... | Single | 0.92 | 2.98 | 2.98 | 1 | 11.70 | 69.72 | 55.29 | 1.25 | 1 | 1.4 | 1 | NA | NA | NA | NA | NA |
| 1059 | libgromacs_mpi.so.7 - kernel_outer.h:333-595 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Outermost | 0.85 | 2.73 | 2.73 | 1 | 14.04 | 58.64 | 35.7 | 1.42 | 1.02 | 1.54 | 1 | NA | NA | NA | NA | NA |
| 1543 | libgromacs_mpi.so.7 - kernel_prune.cpp:109-149 [...] | nbnxn_kernel_prune_2xnn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Innermost | 0.8 | 2.59 | 2.59 | 1 | 42.87 | 85.71 | 79.76 | 1.1 | 1 | 1.03 | 1 | 0 | 1 | 0 | 2 | 0 |
| 15405 | libgromacs_mpi.so.7 - pme_spread.cpp:104-133 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.18] | Innermost | 0.79 | 2.56 | 2.56 | 1 | 2.21 | 0 | 6.65 | 1 | 2.02 | 16 | 1 | 1 | 3 | 0 | 0 | 6 |
| 13583 | libgromacs_mpi.so.7 - settle.cpp:423-423 [...] | gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float, gmx::ArrayRefWithPadding<gmx::BasicVector<flo... | Single | 0.76 | 2.46 | 2.46 | 1 | 8.85 | 98.23 | 93.87 | 1.01 | 1 | 1.01 | 1 | 3 | 0 | 3 | 0 | 36 |
| 14751 | libgromacs_mpi.so.7 - bonded.cpp:1151-1170 [...] | 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*... | Single | 0.7 | 2.27 | 2.27 | 1 | 8.07 | 80.51 | 50.23 | 1.14 | 1.03 | 1.46 | 1 | NA | NA | NA | NA | NA |
| 14979 | libgromacs_mpi.so.7 - pairs.cpp:863-884 [...] | void do_pairs_simple<gmx::SimdFloat, 16, float const*>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float const*, gmx::ArrayRef<float>, float) | Single | 0.63 | 2.05 | 2.05 | 1 | 4.27 | 62.07 | 35.36 | 1.25 | 1.03 | 1.7 | 1 | NA | NA | NA | NA | NA |
| 3185 | libgromacs_mpi.so.7 - pairlist_simd_2xmm.h:130-174 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | Innermost | 0.62 | 2.01 | 2.01 | 1 | 3.95 | 70.48 | 39.51 | 1.39 | 1.34 | 1.74 | 1 | 2.5 | 0 | 0 | 1.5 | 0 |
| 13348 | libgromacs_mpi.so.7 - lincs.cpp:368-383 [...] | gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef<float const>, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>, float (*) [3]) | Single | 0.56 | 1.81 | 1.81 | 1 | 3.93 | 27.78 | 11.11 | 1.13 | 1.48 | 10.4 | 1 | 0 | 2 | 1 | 2 | 1 |
| 13337 | libgromacs_mpi.so.7 - lincs.cpp:798-810 [...] | 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 | 0.4 | 1.29 | 1.29 | 1 | 3.84 | 99.01 | 84.28 | 1.01 | 1 | 1.06 | 1 | 1 | 5 | 0 | 0 | 14 |
| 3180 | libgromacs_mpi.so.7 - pairlist_simd_2xmm.h:130-242 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | InBetween | 0.36 | 1.15 | 1.15 | 1 | 2.90 | 13.48 | 10.36 | 2.81 | 2.88 | 23.04 | 1 | NA | NA | NA | NA | NA |
| 3191 | libgromacs_mpi.so.7 - pairlist.cpp:3407-3409 | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | Innermost | 0.3 | 0.98 | 0.98 | 1 | 0.14 | 7.14 | 7.59 | 1.11 | 1.31 | 14 | 1 | 1 | 0 | 1 | 0 | 0 |
| 87 | gmx_mpi - | __intel_avx_rep_memcpy | Single | 0.29 | 0.92 | 0.92 | 1 | 0.00 | 100 | 50 | 1 | 1 | 2 | 1 | 0 | 2 | 0 | 0 | 0 |
| 13719 | libgromacs_mpi.so.7 - update.cpp:481-481 [...] | gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef<ParticleType const>, gmx::ArrayRef<float const>, gmx::ArrayRef<float const [3]>, t_state*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> co... | Single | 0.28 | 0.89 | 0.89 | 1 | 5.75 | 100 | 100 | 1.12 | 1 | 1 | 1 | 0 | 5 | 0 | 0 | 0 |
| 1616 | libgromacs_mpi.so.7 - atomdata.cpp:1173-1179 [...] | reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone .extracted] | Innermost | 0.26 | 0.83 | 0.83 | 1 | 1.06 | 0 | 6.25 | 1.38 | 1.81 | 16 | 1 | 0 | 2 | 0 | 0 | 1 |
| 1554 | libgromacs_mpi.so.7 - atomdata.cpp:226-233 | copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | Single | 0.24 | 0.76 | 0.76 | 1 | 0.00 | 0 | 6.62 | 1.54 | 1 | 15.59 | 1 | 1 | 1 | 0 | 3 | 0 |
| 13336 | libgromacs_mpi.so.7 - lincs.cpp:1087-1089 [...] | 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 | 0.23 | 0.75 | 0.75 | 1 | 1.40 | 0 | 6.25 | 1 | 1.13 | 16 | 1 | 1 | 3 | 0 | 1 | 0 |
| 15454 | libgromacs_mpi.so.7 - fft5d.cpp:884-886 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.23 | 0.74 | 0.75 | 1 | 0.00 | 0 | 12.5 | 1 | 1 | 8 | 1 | 0 | 0 | 0 | 2 | 0 |
| 1072 | libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:71-462 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 0.21 | 0.69 | 0.69 | 1 | 39.07 | 87.13 | 83.78 | 1.02 | 1 | 1.01 | 1 | 3 | 1 | 1 | 3 | 2 |
| 3184 | libgromacs_mpi.so.7 - pairlist_simd_2xmm.h:185-229 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | Innermost | 0.19 | 0.63 | 0.63 | 1 | 4.14 | 73.61 | 40.57 | 1.35 | 1.34 | 1.74 | 1 | 2.5 | 0 | 0 | 1.5 | 0 |
| 13330 | libgromacs_mpi.so.7 - lincs.cpp:919-931 [...] | 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 | 0.18 | 0.59 | 0.59 | 1 | 5.42 | 96.83 | 80.46 | 1 | 1 | 1.14 | 1 | 0 | 4 | 0 | 0 | 8 |
| 1070 | libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:71-462 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 0.17 | 0.54 | 0.54 | 1 | 49.63 | 87.39 | 84.2 | 1.02 | 1 | 1.01 | 1 | 3 | 1 | 1 | 3 | 2 |
| 13734 | libgromacs_mpi.so.7 - update.cpp:1637-1641 [...] | gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef<unsigned short const>, t_state*, gmx_wallcycle*, bool) [clone .extracted] | Single | 0.16 | 0.51 | 0.51 | 1 | 0.00 | 0 | 9.38 | 1 | 1 | 10.67 | 1 | 2 | 0 | 2 | 1 | 0 |
| 15274 | libgromacs_mpi.so.7 - pme_solve.cpp:234-561 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Outermost | 0.16 | 0.52 | 0.52 | 1 | 11.48 | 58.73 | 45.4 | 2.37 | 1.05 | 1.4 | 1 | NA | NA | NA | NA | NA |
| 1061 | libgromacs_mpi.so.7 - kernel_outer.h:575-578 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 0.13 | 0.41 | 0.41 | 1 | 37.07 | 95.83 | 85.68 | 1 | 1 | 1.03 | 1 | 2 | 1 | 0 | 4 | 2 |
| 1066 | libgromacs_mpi.so.7 - kernel_outer.h:333-603 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Outermost | 0.13 | 0.43 | 0.43 | 1 | 12.58 | 64.66 | 43.07 | 1.35 | 1.06 | 1.47 | 1 | NA | NA | NA | NA | NA |
| 1067 | libgromacs_mpi.so.7 - kernel_outer.h:581-581 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 0.13 | 0.41 | 0.41 | 1 | 49.56 | 99.17 | 90.89 | 1 | 1 | 1.02 | 1 | 2 | 0 | 1 | 2 | 2 |
| 3183 | libgromacs_mpi.so.7 - pairlist.cpp:152-934 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | Innermost | 0.12 | 0.39 | 0.39 | 1 | 4.23 | 6.7 | 8.8 | 1 | 1 | 18.43 | 1 | 2 | 0.5 | 0 | 2 | 2 |
| 4536 | libgromacs_mpi.so.7 - threaded_force_buffer.cpp:78-78 [...] | gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies() | Single | 0.12 | 0.4 | 0.4 | 1 | 0.00 | 88.89 | 90.28 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 0 | 0 |
| 13618 | libgromacs_mpi.so.7 - sim_util.cpp:466-466 [...] | setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*) | Single | 0.12 | 0.38 | 0.38 | 1 | 0.00 | 0 | 9.38 | 2 | 1 | 10.67 | 1 | 0 | 0 | 1 | 0 | 0 |
| 14807 | libgromacs_mpi.so.7 - vec.h:141-335 [...] | 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 | 0.12 | 0.4 | 0.4 | 1 | 4.90 | 22.67 | 9.83 | 1.19 | 2.12 | 10 | 1 | 2 | 0 | 0 | 5 | 0.5 |
| 4480 | libgromacs_mpi.so.7 - threaded_force_buffer.cpp:200-200 [...] | 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 | 0.12 | 0.37 | 0.37 | 1 | 1.49 | 28.57 | 11.61 | 1.06 | 1.06 | 9.6 | 1 | 0 | 0 | 2 | 0 | 0 |
| 3176 | libgromacs_mpi.so.7 - pairlist.cpp:607-1420 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | InBetween | 0.11 | 0.36 | 0.36 | 1 | 0.00 | 0 | 7.39 | 1 | 1 | 15.3 | 1 | NA | NA | NA | NA | NA |
| 15279 | libgromacs_mpi.so.7 - pme_solve.cpp:234-234 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.11 | 0.34 | 0.34 | 1 | 44.24 | 100 | 100 | 1 | 1 | 1 | 1 | 0 | 3 | 0 | 0 | 0 |
| 13335 | libgromacs_mpi.so.7 - lincs.cpp:1085-1089 [...] | 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 | 0.1 | 0.32 | 0.32 | 1 | 2.03 | 0 | 7.29 | 1.79 | 2.11 | 15.09 | 1 | NA | NA | NA | NA | NA |
| 14817 | libgromacs_mpi.so.7 - 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 | 0.1 | 0.31 | 0.31 | 1 | 1.10 | 2 | 7.38 | 1.33 | 1.52 | 14.7 | 1 | 2 | 0 | 0 | 3 | 1 |
| 14978 | libgromacs_mpi.so.7 - vec.h:141-345 [...] | 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>, gmx::ArrayRef<float>, gmx::ArrayRef<bool>, gmx::ArrayRef<unsigned short>, ... | Single | 0.09 | 0.29 | 0.29 | 1 | 2.52 | 15.92 | 9.22 | 1.86 | 1.97 | 21.88 | 1 | NA | NA | NA | NA | NA |
| 13584 | libgromacs_mpi.so.7 - settle.cpp:423-423 [...] | gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float, gmx::ArrayRefWithPadding<gmx::BasicVector<flo... | Single | 0.08 | 0.25 | 0.25 | 1 | 10.24 | 98.14 | 94.53 | 1.01 | 1 | 1.01 | 1 | 3 | 0 | 3 | 0 | 30 |
| 3192 | libgromacs_mpi.so.7 - pairlist.cpp:3392-3394 | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | Innermost | 0.08 | 0.27 | 0.27 | 1 | 0.52 | 0 | 6.25 | 1.11 | 1.25 | 16 | 1 | 1 | 0 | 1 | 0 | 0 |
| 13414 | libgromacs_mpi.so.7 - md_support.cpp:139-157 [...] | calc_ke_part_normal(gmx::ArrayRef<gmx::BasicVector<float> const>, t_grpopts const*, t_mdatoms const*, gmx_ekindata_t*, t_nrnb*, bool) [clone .extracted] | Innermost | 0.08 | 0.25 | 0.25 | 1 | 5.08 | 20 | 13.57 | 1.32 | 1.8 | 8.89 | 1 | NA | NA | NA | NA | NA |
| 15286 | libgromacs_mpi.so.7 - pme_solve.cpp:486-496 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.07 | 0.21 | 0.21 | 1 | 3.81 | 96.3 | 63.43 | 1.06 | 1 | 1.21 | 1 | 0 | 2 | 0 | 0 | 2 |
| 15453 | libgromacs_mpi.so.7 - fft5d.cpp:880-1166 [...] | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.07 | 0.23 | 0.23 | 1 | 0.00 | 0 | 7.2 | 1.81 | 1 | 15.35 | 1 | 2 | 0 | 0 | 1 | 0 |
| 15446 | libgromacs_mpi.so.7 - fft5d.cpp:943-1166 [...] | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.05 | 0.16 | 0.16 | 1 | 0.00 | 0 | 8.92 | 1.61 | 1 | 14.32 | 1 | 2 | 0 | 0 | 1 | 0 |
| 13332 | libgromacs_mpi.so.7 - lincs.cpp:1155-1155 [...] | 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 | 0.05 | 0.16 | 0.15 | 1 | 0.00 | 100 | 100 | 1 | 1 | 1 | 1 | 0 | 4 | 0 | 0 | 0 |
| 15278 | libgromacs_mpi.so.7 - pme_solve.cpp:234-234 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.05 | 0.16 | 0.15 | 1 | 74.67 | 100 | 100 | 1 | 1 | 1 | 1 | 0 | 3 | 0 | 0 | 0 |
| 15165 | libgromacs_mpi.so.7 - pme_grid.cpp:440-442 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.05 | 0.16 | 0.17 | 1 | 0.29 | 0 | 6.25 | 1 | 1.5 | 16 | 1 | 0 | 2 | 0 | 0 | 0 |
| 15152 | libgromacs_mpi.so.7 - pme_grid.cpp:395-404 | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Outermost | 0.05 | 0.15 | 0.15 | 1 | 0.00 | 38.1 | 28.27 | 2.7 | 1 | 1.29 | 1 | NA | NA | NA | NA | NA |
| 15190 | libgromacs_mpi.so.7 - pme_grid.cpp:537-539 | unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone .extracted] | Innermost | 0.05 | 0.16 | 0.16 | 1 | 0.00 | 0 | 6.25 | 1 | 1 | 16 | 1 | 0 | 2 | 0 | 0 | 0 |
| 14816 | libgromacs_mpi.so.7 - bonded.cpp:1913-2011 [...] | 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... | Outermost | 0.04 | 0.12 | 0.12 | 1 | 1.58 | 5.88 | 10.66 | 8.36 | 1 | 14.15 | 1 | NA | NA | NA | NA | NA |
| 3179 | libgromacs_mpi.so.7 - pairlist.cpp:152-3996 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | InBetween | 0.04 | 0.12 | 0.12 | 1 | 1.33 | 14.81 | 9.78 | 1.46 | 1.71 | 15.61 | 1 | NA | NA | NA | NA | NA |
| 13718 | libgromacs_mpi.so.7 - update.cpp:361-387 [...] | gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef<ParticleType const>, gmx::ArrayRef<float const>, gmx::ArrayRef<float const [3]>, t_state*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> co... | Single | 0.04 | 0.13 | 0.13 | 1 | 6.38 | 35.29 | 12.87 | 1.35 | 1.71 | 9.74 | 1 | 0 | 1 | 5 | 1 | 0 |
| 3161 | libgromacs_mpi.so.7 - pairlist.cpp:152-3996 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | InBetween | 0.04 | 0.14 | 0.14 | 1 | 0.71 | 17.65 | 16.54 | 3.08 | 1.03 | 1.44 | 1 | NA | NA | NA | NA | NA |
| 14761 | libgromacs_mpi.so.7 - bonded.cpp:2179-2256 [...] | 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 | 0.04 | 0.14 | 0.14 | 1 | 17.14 | 90.55 | 87.57 | 1.02 | 1 | 1 | 1 | 3 | 0 | 2 | 4 | 0 |
| 14765 | libgromacs_mpi.so.7 - bonded.cpp:196-2327 [...] | float (anonymous namespace)::idihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef<float const>, t_fcdata*, t_disresdata*, t_oriresdata*, in... | Single | 0.04 | 0.12 | 0.12 | 1 | 1.50 | 1.71 | 9.24 | 2 | 2.51 | 13.65 | 1 | 2 | 0 | 0 | 2 | 0 |
| 12730 | libgromacs_mpi.so.7 - calc_verletbuf.cpp:482-721 [...] | calcVerletBufferSize(gmx_mtop_t const&, float, t_inputrec const&, int, int, float, VerletbufListSetup const&) | Innermost | 0.04 | 0.14 | 0.14 | 1 | 2.14 | 3.91 | 8.08 | 1.21 | 1.23 | 8.33 | 1 | 2 | 0 | 1 | 1 | 0 |
| 3165 | libgromacs_mpi.so.7 - pairlist.cpp:1991-1995 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | Innermost | 0.04 | 0.14 | 0.14 | 1 | 0.00 | 0 | 6.51 | 1 | 1 | 15.67 | 1 | NA | NA | NA | NA | NA |
| 15283 | libgromacs_mpi.so.7 - pme_solve.cpp:522-531 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.04 | 0.12 | 0.12 | 1 | 4.33 | 93.33 | 93.75 | 1 | 1 | 1 | 1 | 0 | 3 | 0 | 0 | 0 |
| 81 | gmx_mpi - | quicksort | Innermost | 0.03 | 0.1 | 0.1 | 1 | 0.00 | 12.5 | 14.06 | 1.44 | 1 | 7.4 | 1 | 1 | 0.5 | 0.5 | 0 | 0.5 |
| 15412 | libgromacs_mpi.so.7 - fft.cpp:115-123 | gmx_fft_many_1d(gmx_fft*, gmx_fft_direction, void*, void*) | Single | 0.03 | 0.1 | 0.11 | 1 | 18.91 | 0 | 10 | 1 | 1 | 14.86 | 1 | 1 | 0 | 0 | 0 | 0 |
| 14762 | libgromacs_mpi.so.7 - bonded.cpp:2185-2213 [...] | 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*... | Innermost | 0.03 | 0.1 | 0.11 | 1 | 0.00 | 9.38 | 9.04 | 1.26 | 1 | 11.07 | 1 | 0 | 0 | 1 | 0.5 | 1.5 |
| 15285 | libgromacs_mpi.so.7 - pme_solve.cpp:499-511 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.03 | 0.11 | 0.11 | 1 | 37.09 | 100 | 90.32 | 1 | 1 | 1.14 | 1 | 0 | 6 | 0 | 0 | 0 |
| 3809 | libgromacs_mpi.so.7 - hashedmap.h:274-281 [...] | int assignInteractionsForAtom<true>(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>, Int... | Outermost | 0.03 | 0.1 | 0.1 | 1 | 0.00 | 5.26 | 8.72 | 4.72 | 1 | 22.86 | 1 | NA | NA | NA | NA | NA |
| 3793 | libgromacs_mpi.so.7 - localtopology.cpp:103-700 [...] | int make_bondeds_zone<true>(gmx_reverse_top_t const&, gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, std::vector<gmx_molblock_t, std::allocator<gmx_molblock_t> > const&, bool, int const*, bo... | Outermost | 0.03 | 0.09 | 0.09 | 1 | 0.00 | 0 | 9.38 | 1 | 1 | 14.05 | 1 | NA | NA | NA | NA | NA |
| 13614 | libgromacs_mpi.so.7 - sim_util.cpp:466-466 [...] | setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*) | Single | 0.02 | 0.05 | 0.05 | 1 | 0.00 | 0 | 9.38 | 2 | 1 | 10.67 | 1 | 0 | 0 | 1 | 0 | 0 |
| 15281 | libgromacs_mpi.so.7 - pme_solve.cpp:534-543 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.02 | 0.07 | 0.07 | 1 | 73.43 | 93.33 | 93.75 | 1 | 1 | 1.08 | 1 | 0 | 3 | 0 | 0 | 0 |
| 3175 | libgromacs_mpi.so.7 - pairlist.cpp:607-1420 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | InBetween | 0.02 | 0.05 | 0.05 | 1 | 0.00 | 0 | 8.33 | 1 | 1 | 15.27 | 1 | NA | NA | NA | NA | NA |
| 3801 | libgromacs_mpi.so.7 - stl_vector.h:378-1899 [...] | void make_exclusions_zone<true>(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 | 0.05 | 0.05 | 1 | 0.00 | 0 | 10.83 | 1 | 1 | 31.14 | 1 | NA | NA | NA | NA | NA |
| 1068 | libgromacs_mpi.so.7 - kernel_outer.h:575-578 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 0.02 | 0.05 | 0.05 | 1 | 33.60 | 96.83 | 89.09 | 1 | 1 | 1.02 | 1 | 3 | 1 | 1 | 2 | 2 |
| 3160 | libgromacs_mpi.so.7 - pairlist.cpp:152-3996 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | InBetween | 0.02 | 0.05 | 0.05 | 1 | 0.40 | 16.07 | 11.05 | 1.48 | 1.71 | 2.19 | 1 | NA | NA | NA | NA | NA |
| 14818 | libgromacs_mpi.so.7 - bonded.cpp:2960-3032 [...] | std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, flo... | Single | 0.02 | 0.06 | 0.06 | 1 | 1.83 | 38.61 | 13.99 | 1.82 | 1.71 | 7.91 | 1 | 2 | 0 | 0 | 4 | 0 |
| 1701 | libgromacs_mpi.so.7 - grid.cpp:415-420 | Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>) | Single | 0.02 | 0.05 | 0.05 | 1 | 0.00 | 0 | 6.62 | 1 | 1 | 15.52 | 1 | NA | NA | NA | NA | NA |
| 3177 | libgromacs_mpi.so.7 - pairlist.cpp:607-1326 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | Innermost | 0.02 | 0.06 | 0.06 | 1 | 0.00 | 0 | 6.25 | 1 | 1 | 16 | 1 | 0 | 0 | 0 | 0 | 1 |
| 12779 | libgromacs_mpi.so.7 - calcvir.cpp:61-67 [...] | calc_vir(int, float const (*) [3], float const (*) [3], float (*) [3], bool, float const (*) [3]) | Single | 0.02 | 0.07 | 0.07 | 1 | 10.71 | 55.56 | 25 | 1 | 1.83 | 3.76 | 1 | 0 | 0 | 2 | 0 | 0 |
| 13420 | libgromacs_mpi.so.7 - mdatoms.cpp:327-497 [...] | atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*) [clone .extracted] | Outermost | 0.02 | 0.06 | 0.06 | 1 | 0.00 | 9.3 | 8.89 | 1.84 | 2.91 | 7.64 | 1 | NA | NA | NA | NA | NA |
| 13326 | libgromacs_mpi.so.7 - lincs.cpp:1215-1223 | 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 | 0.02 | 0.06 | 0.06 | 1 | 3.00 | 0 | 6.25 | 1 | 1 | 16 | 1 | 1 | 2 | 1 | 0 | 0 |
| 15162 | libgromacs_mpi.so.7 - pme_grid.cpp:453-455 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.02 | 0.05 | 0.05 | 1 | 1.60 | 0 | 6.25 | 1 | 1.06 | 16 | 1 | 0 | 2 | 0 | 0 | 0 |
| 15447 | libgromacs_mpi.so.7 - fft5d.cpp:947-949 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.02 | 0.07 | 0.06 | 1 | 0.00 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1 | 0 | 0 | 1 | 0 |
| 3647 | libgromacs_mpi.so.7 - ga2la.h:112-126 [...] | atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::ListOfLists<int> const>, int, InteractionList*, std::vector<int, std::allocator<int> >*) | InBetween | 0.02 | 0.05 | 0.05 | 1 | 0.00 | 0 | 10.02 | 6.92 | 1 | 19.39 | 1 | NA | NA | NA | NA | NA |
| 3167 | libgromacs_mpi.so.7 - pairlist.cpp:1981-1985 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | Innermost | 0.02 | 0.07 | 0.07 | 1 | 0.00 | 0 | 6.73 | 1 | 1 | 15.61 | 1 | NA | NA | NA | NA | NA |
| 15413 | libgromacs_mpi.so.7 - fft.cpp:132-140 | gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*) | Single | 0.02 | 0.06 | 0.06 | 1 | 29.33 | 0 | 10 | 1 | 1 | 14.86 | 1 | 1 | 0 | 0 | 0 | 0 |
| 80 | gmx_mpi - | quicksort | Outermost | 0.01 | 0.04 | 0.04 | 1 | 0.00 | 44.44 | 16.67 | 1.38 | 1 | 9.78 | 1 | 1 | 0 | 1 | 2 | 0 |
| 3797 | libgromacs_mpi.so.7 - localtopology.cpp:737-787 [...] | void make_exclusions_zone<true>(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:... | Outermost | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 0 | 9.45 | 1 | 1 | 33.86 | 1 | NA | NA | NA | NA | NA |
| 1721 | libgromacs_mpi.so.7 - grid.cpp:1462-1466 [...] | Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef<Nbnxm::GridWork>, gmx::Range<int>, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, nbnxn_atomdata_t*) | Single | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 6.25 | 1 | 1 | 16 | 1 | 2 | 1 | 0 | 5 | 0 |
| 1699 | libgromacs_mpi.so.7 - grid.cpp:1068-1087 [...] | Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, nbnxn_atomdata_t*, gmx::Range<int>, gmx::ArrayRef<int>) | Innermost | 0.01 | 0.04 | 0.04 | 1 | 0.00 | 17.39 | 11.96 | 2.56 | 1 | 8.36 | 1 | 2 | 1 | 1 | 0 | 1 |
| 15148 | libgromacs_mpi.so.7 - pme_grid.cpp:301-309 [...] | copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int) | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 11.98 | 1 | 1 | 12.62 | 1 | 1 | 0 | 0 | 0 | 0 |
| 13334 | libgromacs_mpi.so.7 - lincs.cpp:1098-1098 [...] | 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 | 0.01 | 0.04 | 0.04 | 1 | 8.00 | 100 | 100 | 1.06 | 1 | 1 | 1 | 0 | 3 | 0 | 0 | 0 |
| 12741 | libgromacs_mpi.so.7 - calc_verletbuf.cpp:162-176 [...] | getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool) | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 7.14 | 1 | 1 | 16 | 1 | NA | NA | NA | NA | NA |
| 4078 | libgromacs_mpi.so.7 - vec.h:141-198 [...] | dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*) [clone .extracted] | InBetween | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 17.07 | 9.64 | 1.94 | 2.43 | 19.22 | 1 | NA | NA | NA | NA | NA |
| 3812 | libgromacs_mpi.so.7 - stl_vector.h:1145-1145 [...] | int assignInteractionsForAtom<true>(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>, Int... | InBetween | 0.01 | 0.04 | 0.04 | 1 | 0.00 | 0 | 8.33 | 1 | 1 | 15.36 | 1 | NA | NA | NA | NA | NA |
| 15170 | libgromacs_mpi.so.7 - pme_grid.cpp:502-504 | unwrap_periodic_pmegrid(gmx_pme_t*, float*) | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 6.25 | 1 | 1 | 16 | 1 | 0 | 2 | 0 | 0 | 0 |
| 15195 | libgromacs_mpi.so.7 - pme_grid.cpp:520-522 | unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone .extracted.30] | Innermost | 0.01 | 0.04 | 0.04 | 1 | 0.00 | 0 | 6.25 | 1 | 1 | 16 | 1 | 0 | 2 | 0 | 0 | 0 |
| 15293 | libgromacs_mpi.so.7 - pme_solve.cpp:441-454 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.01 | 0.02 | 0.02 | 1 | 16.00 | 95.65 | 94.02 | 1 | 1 | 1.07 | 1 | 0 | 7 | 0 | 0 | 0 |
| 14938 | libgromacs_mpi.so.7 - manage_threading.cpp:363-367 [...] | setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone .extracted] | InBetween | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 0 | 10.42 | 1 | 1 | 12.72 | 1 | NA | NA | NA | NA | NA |
| 3667 | libgromacs_mpi.so.7 - ga2la.h:112-126 [...] | dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::Constraints*, int, gmx::ArrayRef<InteractionList>) [clone .extracted] | InBetween | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 10.32 | 1 | 1 | 20.91 | 1 | NA | NA | NA | NA | NA |
| 3193 | libgromacs_mpi.so.7 - pairlist.cpp:279-283 | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | Innermost | 0.01 | 0.04 | 0.04 | 1 | 0.50 | 0 | 6.25 | 1 | 2.29 | 16 | 1 | 1 | 0 | 0 | 0 | 0 |
| 1704 | libgromacs_mpi.so.7 - grid.cpp:329-407 [...] | Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>) | Outermost | 0.01 | 0.04 | 0.04 | 1 | 0.75 | 0 | 7 | 3.55 | 3.29 | 15.34 | 1 | NA | NA | NA | NA | NA |
| 3159 | libgromacs_mpi.so.7 - pairlist.cpp:152-3996 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | InBetween | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 14.29 | 11.43 | 1.63 | 1.51 | 1.83 | 1 | NA | NA | NA | NA | NA |
| 3162 | libgromacs_mpi.so.7 - pairlist.cpp:1998-2000 | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.68] | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 100 | 50 | 1 | 1 | 2 | 1 | 0 | 2 | 0 | 0 | 0 |
| 13621 | libgromacs_mpi.so.7 - sim_util.cpp:149-150 [...] | sum_forces(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> const>) [clone .extracted] | Single | 0.01 | 0.04 | 0.04 | 1 | 4.00 | 28.57 | 11.61 | 1.06 | 1.13 | 9.38 | 1 | 0 | 0 | 2 | 0 | 0 |
| 15164 | libgromacs_mpi.so.7 - pme_grid.cpp:438-442 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | InBetween | 0.01 | 0.04 | 0.04 | 1 | 0.50 | 0 | 11.25 | 1 | 1 | 12.92 | 1 | NA | NA | NA | NA | NA |
| 3895 | libgromacs_mpi.so.7 - partition.cpp:2517-2519 [...] | gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, int, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, g... | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 9.9 | 1 | 1 | 10.67 | 1 | 0 | 0 | 2 | 1 | 0 |
| 15288 | libgromacs_mpi.so.7 - pme_solve.cpp:234-234 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.01 | 0.02 | 0.02 | 1 | 96.00 | 100 | 100 | 1 | 1 | 1 | 1 | 0 | 3 | 0 | 0 | 0 |
| 13369 | libgromacs_mpi.so.7 - lincs.cpp:1255-1324 [...] | gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef<float const>, float) [clone .extracted] | InBetween | 0.01 | 0.04 | 0.04 | 1 | 0.00 | 0 | 7.34 | 2.08 | 2.53 | 14.77 | 1 | NA | NA | NA | NA | NA |
| 15158 | libgromacs_mpi.so.7 - pme_grid.cpp:469-471 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.01 | 0.04 | 0.05 | 1 | 1.60 | 0 | 6.25 | 1 | 1.06 | 16 | 1 | 0 | 2 | 0 | 0 | 0 |
| 3669 | libgromacs_mpi.so.7 - ga2la.h:112-126 [...] | dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::Constraints*, int, gmx::ArrayRef<InteractionList>) [clone .extracted] | InBetween | 0.01 | 0.04 | 0.04 | 1 | 0.00 | 0 | 7.03 | 1 | 1 | 15.57 | 1 | NA | NA | NA | NA | NA |
| 1542 | libgromacs_mpi.so.7 - kernel_prune.cpp:76-158 [...] | nbnxn_kernel_prune_2xnn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Outermost | 0.01 | 0.04 | 0.04 | 1 | 72.00 | 19.9 | 20.81 | 1.51 | 1 | 2.07 | 1 | 1 | 0.67 | 0 | 3 | 1 |
| 15189 | libgromacs_mpi.so.7 - pme_grid.cpp:535-539 | unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone .extracted] | InBetween | 0.01 | 0.04 | 0.04 | 1 | 0.00 | 0 | 11.25 | 1 | 1 | 11.43 | 1 | NA | NA | NA | NA | NA |
| 3645 | libgromacs_mpi.so.7 - domdec_constraints.cpp:314-375 [...] | atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::ListOfLists<int> const>, int, InteractionList*, std::vector<int, std::allocator<int> >*) | Outermost | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 0 | 9.6 | 1 | 1 | 15.17 | 1 | NA | NA | NA | NA | NA |
| 4476 | libgromacs_mpi.so.7 - threaded_force_buffer.cpp:170-211 [...] | 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 | 0.01 | 0.04 | 0.04 | 1 | 2.50 | 7.14 | 9.6 | 2.91 | 3.66 | 13.76 | 1 | NA | NA | NA | NA | NA |
| 13866 | libgromacs_mpi.so.7 - vcm.cpp:143-215 [...] | calc_vcm_grp(t_mdatoms const&, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<gmx::BasicVector<float> const>, t_vcm*) [clone .extracted] | Single | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 21.98 | 10.9 | 1.19 | 1.69 | 9.93 | 1 | 0.5 | 1.5 | 1.5 | 1 | 0 |
| 14939 | libgromacs_mpi.so.7 - manage_threading.cpp:365-367 [...] | setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone .extracted] | Innermost | 0.01 | 0.04 | 0.04 | 1 | 0.00 | 0 | 12.5 | 1 | 1 | 8 | 1 | 0 | 1 | 0 | 1 | 0 |
| 15289 | libgromacs_mpi.so.7 - pme_solve.cpp:473-475 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.01 | 0.02 | 0.02 | 1 | 40.00 | 100 | 100 | 1 | 1 | 1 | 1 | 0 | 2 | 0 | 0 | 0 |
| 1709 | libgromacs_mpi.so.7 - grid.cpp:1241-1311 [...] | Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range<int>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, int const*, int, int, gmx::ArrayRef<int>, gmx::ArrayRef<int>) | Single | 0.01 | 0.02 | 0.02 | 1 | 0.50 | 0 | 7.57 | 2.14 | 2.61 | 14.58 | 1 | NA | NA | NA | NA | NA |
