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 |
---|
1327 | libgromacs_mpi.so.7 - kernel_outer.h:590-590 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 43.38 | 162.54 | 162.54 | 1 | 0.00 | 96.49 | 98.87 | 1.12 | 1.6 | 1.63 | 1 | NA | NA | NA | NA | NA |
1329 | libgromacs_mpi.so.7 - kernel_outer.h:608-608 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Single | 16.59 | 62.15 | 62.15 | 1 | 0.00 | 95.71 | 97.52 | 1.12 | 1.6 | 1.63 | 1 | NA | NA | NA | NA | NA |
1335 | libgromacs_mpi.so.7 - kernel_outer.h:590-590 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 6.39 | 23.96 | 23.96 | 1 | 0.00 | 95.08 | 97.28 | 1.14 | 1.66 | 1.68 | 1 | NA | NA | NA | NA | NA |
1337 | libgromacs_mpi.so.7 - kernel_outer.h:608-608 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Single | 2.49 | 9.35 | 9.35 | 1 | 0.00 | 95.72 | 97.54 | 1.14 | 1.64 | 1.66 | 1 | NA | NA | NA | NA | NA |
20234 | libgromacs_mpi.so.7 - fft5d.cpp:884-886 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 2.17 | 8.12 | 8.12 | 1 | 0.00 | NA | NA | 1 | NA | NA | 1 | NA | NA | NA | NA | NA |
1326 | libgromacs_mpi.so.7 - kernel_outer.h:353-657 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | InBetween | 1.75 | 6.57 | 6.57 | 1 | 0.00 | 67.79 | 68.06 | 1.27 | 5.08 | 7.44 | 1 | NA | NA | NA | NA | NA |
19901 | libgromacs_mpi.so.7 - pme_gather.cpp:247-251 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | Innermost | 1.72 | 6.46 | 6.46 | 1 | 0.00 | 95.24 | 49.4 | 1 | 1.63 | 1.58 | 1 | NA | NA | NA | NA | NA |
20157 | libgromacs_mpi.so.7 - 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] | Outermost | 1.61 | 6.03 | 6.03 | 1 | 0.00 | 48.65 | 59.97 | 7.27 | 3.24 | 3.42 | 1 | NA | NA | NA | NA | NA |
1328 | libgromacs_mpi.so.7 - impl_arm_sve_simd_float.h:83-555 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 1.59 | 5.95 | 5.95 | 1 | 0.00 | 90.02 | 93.04 | 1.11 | 1.65 | 1.67 | 1 | NA | NA | NA | NA | NA |
1330 | libgromacs_mpi.so.7 - impl_arm_sve_simd_float.h:83-555 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Single | 1.49 | 5.58 | 5.58 | 1 | 0.00 | 90.72 | 93.31 | 1.11 | 1.63 | 1.65 | 1 | NA | NA | NA | NA | NA |
1332 | libgromacs_mpi.so.7 - kernel_outer.h:624-624 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Single | 1.36 | 5.09 | 5.09 | 1 | 0.00 | 95.63 | 97.39 | 1.1 | 1.41 | 1.41 | 1 | NA | NA | NA | NA | NA |
1853 | libgromacs_mpi.so.7 - kernel_prune.cpp:115-181 [...] | nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Innermost | 1.34 | 5.02 | 5.02 | 1 | 0.00 | 91.53 | 85.54 | 1.19 | 1.73 | 1.73 | 1 | NA | NA | NA | NA | NA |
20153 | 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 ._omp_fn.1] | InBetween | 1.29 | 4.83 | 4.83 | 1 | 0.00 | 84.52 | 43.3 | 2.45 | 3.66 | 9.36 | 1 | NA | NA | NA | NA | NA |
19898 | libgromacs_mpi.so.7 - pme_gather.cpp:81-360 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | Outermost | 0.79 | 2.95 | 2.95 | 1 | 0.00 | 29.55 | 25.85 | 5.45 | 4.47 | 17.22 | 1 | NA | NA | NA | NA | NA |
19436 | libgromacs_mpi.so.7 - bonded.cpp:1151-1178 [...] | 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 | 0.74 | 2.78 | 2.78 | 1 | 0.00 | 78.55 | 84.2 | 1.53 | 2.48 | 2.78 | 1 | NA | NA | NA | NA | NA |
19485 | libgromacs_mpi.so.7 - bonded.cpp:2066-2124 [...] | 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 | 0.58 | 2.18 | 2.18 | 1 | 0.00 | 89.52 | 92.62 | 1.47 | 2.82 | 3.11 | 1 | NA | NA | NA | NA | NA |
17708 | libgromacs_mpi.so.7 - settle.cpp:423-431 [...] | void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 8, float const*, true, false>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*) [clone .constprop.0] | Single | 0.57 | 2.14 | 2.14 | 1 | 0.00 | 98.81 | 99.85 | 1.04 | 1.41 | 1.41 | 1 | NA | NA | NA | NA | NA |
19705 | libgromacs_mpi.so.7 - pairs.cpp:863-894 [...] | 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 | 0.56 | 2.09 | 2.09 | 1 | 0.00 | 58.78 | 65.71 | 1.62 | 2.94 | 4.17 | 1 | NA | NA | NA | NA | NA |
17373 | libgromacs_mpi.so.7 - lincs.cpp:282-284 | gmx::lincs_matrix_expand(gmx::Lincs const&, gmx::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>) [clone .isra.0] | Innermost | 0.45 | 1.67 | 1.67 | 1 | 0.00 | 100 | 100 | 1.2 | 1.34 | 1.34 | 1 | NA | NA | NA | NA | NA |
19899 | libgromacs_mpi.so.7 - vectypes.h:102-102 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | InBetween | 0.39 | 1.48 | 1.48 | 1 | 0.00 | 39.71 | 27.39 | 3.45 | 4.41 | 14.89 | 1 | NA | NA | NA | NA | NA |
20230 | libgromacs_mpi.so.7 - fft5d.cpp:947-949 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.36 | 1.36 | 1.36 | 1 | 0.00 | NA | NA | 1 | NA | NA | 1 | NA | NA | NA | NA | NA |
20180 | libgromacs_mpi.so.7 - 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 | 0.31 | 1.16 | 1.16 | 1 | 0.00 | 0 | 12.5 | 5.71 | 3.27 | 26.12 | 1 | NA | NA | NA | NA | NA |
17368 | 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 | 0.28 | 1.05 | 1.05 | 1 | 0.00 | 23.53 | 19.12 | 1.82 | 2.49 | 13.45 | 1 | NA | NA | NA | NA | NA |
19939 | libgromacs_mpi.so.7 - pme_grid.cpp:303-309 [...] | copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int) | Innermost | 0.26 | 0.97 | 0.97 | 1 | 0.00 | 100 | 100 | 2.5 | 3.75 | 3.75 | 1 | NA | NA | NA | NA | NA |
20098 | libgromacs_mpi.so.7 - pme_solve.cpp:234-234 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Single | 0.25 | 0.92 | 0.92 | 1 | 0.00 | 90 | 100 | 1.02 | 1.38 | 1.38 | 1 | NA | NA | NA | NA | NA |
17400 | libgromacs_mpi.so.7 - lincs.cpp:798-809 [...] | 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 | 0.25 | 0.93 | 0.92 | 1 | 0.00 | 95.76 | 100 | 1.09 | 1.76 | 1.76 | 1 | NA | NA | NA | NA | NA |
1338 | libgromacs_mpi.so.7 - impl_arm_sve_simd_float.h:83-555 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Single | 0.24 | 0.91 | 0.91 | 1 | 0.00 | 90.36 | 93.05 | 1.12 | 1.66 | 1.68 | 1 | NA | NA | NA | NA | NA |
1333 | libgromacs_mpi.so.7 - kernel_outer.h:353-657 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Outermost | 0.24 | 0.9 | 0.9 | 1 | 0.00 | 70.81 | 72.15 | 1.26 | 4.45 | 6.07 | 1 | NA | NA | NA | NA | NA |
3733 | libgromacs_mpi.so.7 - pairlist_simd_4xm.h:136-195 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | Innermost | 0.24 | 0.91 | 0.91 | 1 | 0.00 | 83.33 | 80.11 | 1.25 | 2.16 | 2.16 | 1 | NA | NA | NA | NA | NA |
1336 | libgromacs_mpi.so.7 - impl_arm_sve_simd_float.h:83-555 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Innermost | 0.24 | 0.91 | 0.91 | 1 | 0.00 | 88.93 | 92.62 | 1.12 | 1.66 | 1.67 | 1 | NA | NA | NA | NA | NA |
1340 | libgromacs_mpi.so.7 - kernel_outer.h:624-624 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Single | 0.2 | 0.74 | 0.74 | 1 | 0.00 | 99.28 | 100 | 1.11 | 1.5 | 1.5 | 1 | NA | NA | NA | NA | NA |
3738 | libgromacs_mpi.so.7 - pairlist.cpp:3408-3409 | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | Innermost | 0.18 | 0.69 | 0.68 | 1 | 0.00 | 0 | 15.91 | 12.5 | 2.34 | 18.75 | 1 | NA | NA | NA | NA | NA |
1331 | libgromacs_mpi.so.7 - kernel_outer.h:618-621 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Single | 0.17 | 0.63 | 0.63 | 1 | 0.00 | 95.56 | 95.5 | 1.12 | 1.55 | 1.55 | 1 | NA | NA | NA | NA | NA |
3730 | libgromacs_mpi.so.7 - pairlist.cpp:3317-3450 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | InBetween | 0.14 | 0.54 | 0.54 | 1 | 0.00 | 0 | 13.41 | 6.59 | 2.73 | 21.86 | 1 | NA | NA | NA | NA | NA |
19512 | libgromacs_mpi.so.7 - cmath:464-464 [...] | 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... | InBetween | 0.13 | 0.49 | 0.49 | 1 | 0.00 | 25.93 | 15.74 | 2.42 | 2.63 | 18.05 | 1 | NA | NA | NA | NA | NA |
17378 | libgromacs_mpi.so.7 - lincs.cpp:282-284 | gmx::lincs_matrix_expand(gmx::Lincs const&, gmx::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>) [clone .isra.0] | Innermost | 0.13 | 0.47 | 0.47 | 1 | 0.00 | 100 | 100 | 1.2 | 1.34 | 1.34 | 1 | NA | NA | NA | NA | NA |
19942 | libgromacs_mpi.so.7 - pme_grid.cpp:402-404 | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Innermost | 0.12 | 0.43 | 0.43 | 1 | 0.00 | 100 | 100 | 2.5 | 3.75 | 3.75 | 1 | NA | NA | NA | NA | NA |
17370 | 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>) [clone .isra.0] | InBetween | 0.12 | 0.43 | 0.43 | 1 | 0.00 | 0 | 16.67 | 4.13 | 3.17 | 21.11 | 1 | NA | NA | NA | NA | NA |
2614 | libgromacs_mpi.so.7 - atomdata.cpp:226-236 | copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | Innermost | 0.11 | 0.41 | 0.41 | 1 | 0.00 | 0 | 12.5 | 2.49 | 3.16 | 25.29 | 1 | NA | NA | NA | NA | NA |
2597 | libgromacs_mpi.so.7 - atomdata.cpp:1173-1179 [...] | reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone ._omp_fn.0] | Innermost | 0.1 | 0.38 | 0.38 | 1 | 0.00 | 14.29 | 14.29 | 2.05 | 2.29 | 15.6 | 1 | NA | NA | NA | NA | NA |
17470 | libgromacs_mpi.so.7 - md_support.cpp:113-157 [...] | calc_ke_part_normal(gmx::ArrayRef<gmx::BasicVector<float> const>, t_grpopts const*, t_mdatoms const*, gmx_ekindata_t*, t_nrnb*, bool) [clone ._omp_fn.0] | Outermost | 0.09 | 0.35 | 0.35 | 1 | 0.00 | 20.69 | 15.09 | 1.85 | 2.08 | 14.03 | 1 | NA | NA | NA | NA | NA |
19484 | libgromacs_mpi.so.7 - 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 | 0.09 | 0.33 | 0.33 | 1 | 0.00 | 0 | 12.9 | 4.55 | 2.64 | 21.12 | 1 | NA | NA | NA | NA | NA |
3769 | libgromacs_mpi.so.7 - pairlist_simd_4xm.h:204-260 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | InBetween | 0.09 | 0.33 | 0.33 | 1 | 0.00 | 44.35 | 48.49 | 1.16 | 1.8 | 2.29 | 1 | NA | NA | NA | NA | NA |
20083 | libgromacs_mpi.so.7 - pme_solve.cpp:499-511 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.08 | 0.31 | 0.31 | 1 | 0.00 | 100 | 100 | 1.01 | 5.18 | 5.18 | 1 | NA | NA | NA | NA | NA |
17393 | libgromacs_mpi.so.7 - lincs.cpp:919-930 [...] | 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 | 0.08 | 0.3 | 0.3 | 1 | 0.00 | 94.74 | 98.85 | 1.08 | 1.69 | 1.69 | 1 | NA | NA | NA | NA | NA |
17398 | 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 | 0.08 | 0.31 | 0.31 | 1 | 0.00 | 16.67 | 15.63 | 3.39 | 2.8 | 20.33 | 1 | NA | NA | NA | NA | NA |
17908 | 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 | 0.07 | 0.25 | 0.25 | 1 | 0.00 | 100 | 100 | 1.06 | 2.08 | 2.08 | 1 | NA | NA | NA | NA | NA |
20093 | libgromacs_mpi.so.7 - pme_solve.cpp:555-561 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Single | 0.07 | 0.27 | 0.27 | 1 | 0.00 | 100 | 100 | 1.57 | 4.25 | 4.25 | 1 | NA | NA | NA | NA | NA |
20095 | libgromacs_mpi.so.7 - pme_solve.cpp:534-543 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Single | 0.06 | 0.21 | 0.21 | 1 | 0.00 | 94.44 | 100 | 1.15 | 1.77 | 1.77 | 1 | NA | NA | NA | NA | NA |
20091 | libgromacs_mpi.so.7 - pme_solve.cpp:441-454 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.06 | 0.22 | 0.22 | 1 | 0.00 | 0 | 12.5 | 2.21 | 1.82 | 14.59 | 1 | NA | NA | NA | NA | NA |
17710 | libgromacs_mpi.so.7 - settle.cpp:423-674 [...] | void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 8, float const*, true, true>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*) | Single | 0.06 | 0.21 | 0.21 | 1 | 0.00 | 99.15 | 99.88 | 1.08 | 1.51 | 1.51 | 1 | NA | NA | NA | NA | NA |
20090 | libgromacs_mpi.so.7 - pme_solve.cpp:457-470 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.05 | 0.18 | 0.18 | 1 | 0.00 | 0 | 12.5 | 2.21 | 1.88 | 15.06 | 1 | NA | NA | NA | NA | NA |
17867 | libgromacs_mpi.so.7 - update.cpp:1641-1641 | gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef<unsigned short const>, t_state*, gmx_wallcycle*, bool) [clone ._omp_fn.0] | Innermost | 0.05 | 0.17 | 0.17 | 1 | 0.00 | NA | NA | 1 | NA | NA | 1 | NA | NA | NA | NA | NA |
20099 | libgromacs_mpi.so.7 - pme_solve.cpp:522-531 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Single | 0.05 | 0.19 | 0.19 | 1 | 0.00 | 88.89 | 100 | 1.15 | 1.77 | 1.77 | 1 | NA | NA | NA | NA | NA |
19545 | 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 | 0.05 | 0.19 | 0.19 | 1 | 0.00 | 20 | 15.63 | 3.74 | 2.87 | 21.17 | 1 | NA | NA | NA | NA | NA |
6119 | libgromacs_mpi.so.7 - pbc.cpp:823-1083 [...] | pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*) | Outermost | 0.05 | 0.19 | 0.19 | 1 | 0.00 | 7.14 | 16.96 | 5.05 | 6.09 | 19.29 | 1 | NA | NA | NA | NA | NA |
19433 | libgromacs_mpi.so.7 - cmath:464-464 [...] | void do_dih_fup<(BondedKernelFlavor)2>(int, int, int, int, float, float*, float*, float*, float*, float*, float (*) [4], float (*) [3], t_pbc const*, float const (*) [3], int, int, int) [clone .isra.0] | Outermost | 0.05 | 0.19 | 0.19 | 1 | 0.00 | 29.31 | 20.04 | 2.02 | 3.04 | 15.23 | 1 | NA | NA | NA | NA | NA |
19487 | libgromacs_mpi.so.7 - 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*... | Innermost | 0.05 | 0.2 | 0.2 | 1 | 0.00 | 82.46 | 86.04 | 1.53 | 2.92 | 3.45 | 1 | NA | NA | NA | NA | NA |
5712 | 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 | 0.05 | 0.18 | 0.18 | 1 | 0.00 | 97.87 | 94.68 | 1.93 | 3.44 | 3.86 | 1 | NA | NA | NA | NA | NA |
19709 | libgromacs_mpi.so.7 - pairs.cpp:606-824 [...] | 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>, ... | Innermost | 0.05 | 0.19 | 0.19 | 1 | 0.00 | 14.55 | 16.59 | 2.56 | 3.37 | 16.47 | 1 | NA | NA | NA | NA | NA |
3747 | libgromacs_mpi.so.7 - stl_vector.h:919-1198 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | Innermost | 0.04 | 0.14 | 0.14 | 1 | 0.00 | 0 | 14.58 | 1 | 2.82 | 20.08 | 1 | NA | NA | NA | NA | NA |
3732 | libgromacs_mpi.so.7 - pairlist_simd_4xm.h:136-146 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | Innermost | 0.04 | 0.15 | 0.15 | 1 | 0.00 | 71.43 | 42.86 | 1.71 | 3.71 | 3.74 | 1 | NA | NA | NA | NA | NA |
17399 | 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 | 0.03 | 0.1 | 0.1 | 1 | 0.00 | 18.52 | 14.81 | 2.18 | 2.11 | 14.56 | 1 | NA | NA | NA | NA | NA |
20235 | libgromacs_mpi.so.7 - fft5d.cpp:880-886 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.03 | 0.1 | 0.1 | 1 | 0.00 | 0 | 12.5 | 1 | 2.2 | 17.59 | 1 | NA | NA | NA | NA | NA |
16777 | libgromacs_mpi.so.7 - calcvir.cpp:61-75 [...] | calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3]) | Single | 0.03 | 0.09 | 0.09 | 1 | 0.00 | 0 | 12.89 | 1.5 | 1.84 | 14.69 | 1 | NA | NA | NA | NA | NA |
3778 | libgromacs_mpi.so.7 - pairlist.cpp:1305-1413 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | Single | 0.03 | 0.13 | 0.13 | 1 | 0.00 | 0 | 14.06 | 1 | 2.39 | 19.11 | 1 | NA | NA | NA | NA | NA |
3746 | libgromacs_mpi.so.7 - pairlist_simd_4xm.h:61-273 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | InBetween | 0.03 | 0.12 | 0.12 | 1 | 0.00 | 0 | 15.95 | 1 | 2.65 | 17.95 | 1 | NA | NA | NA | NA | NA |
20097 | libgromacs_mpi.so.7 - pme_solve.cpp:234-234 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Single | 0.03 | 0.09 | 0.09 | 1 | 0.00 | 90 | 100 | 1.02 | 1.38 | 1.38 | 1 | NA | NA | NA | NA | NA |
17377 | libgromacs_mpi.so.7 - lincs.cpp:276-287 | gmx::lincs_matrix_expand(gmx::Lincs const&, gmx::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>) [clone .isra.0] | Outermost | 0.02 | 0.08 | 0.08 | 1 | 0.00 | 0 | 15.18 | 3.02 | 3.26 | 24.25 | 1 | NA | NA | NA | NA | NA |
1339 | libgromacs_mpi.so.7 - kernel_outer.h:618-621 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Single | 0.02 | 0.07 | 0.07 | 1 | 0.00 | 97.37 | 95.68 | 1.11 | 1.64 | 1.64 | 1 | NA | NA | NA | NA | NA |
4761 | libgromacs_mpi.so.7 - ga2la.h:112-114 [...] | 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:... | Single | 0.02 | 0.07 | 0.07 | 1 | 0.00 | 0 | 21.88 | 1 | 2.75 | 20.95 | 1 | NA | NA | NA | NA | NA |
16751 | libgromacs_mpi.so.7 - calc_verletbuf.cpp:530-721 [...] | calcVerletBufferSize(gmx_mtop_t const&, float, t_inputrec const&, int, int, float, VerletbufListSetup const&) | Innermost | 0.02 | 0.06 | 0.06 | 1 | 0.00 | 0 | 15.41 | 3.33 | 3.03 | 22.23 | 1 | NA | NA | NA | NA | NA |
1854 | libgromacs_mpi.so.7 - kernel_prune.cpp:76-181 [...] | nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | InBetween | 0.02 | 0.07 | 0.07 | 1 | 0.00 | 30.77 | 41.67 | 1.8 | 2.98 | 3.98 | 1 | NA | NA | NA | NA | NA |
19959 | libgromacs_mpi.so.7 - pme_grid.cpp:440-442 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.02 | 0.06 | 0.06 | 1 | 0.00 | 100 | 100 | 1.9 | 3.17 | 3.17 | 1 | NA | NA | NA | NA | NA |
17767 | 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*) [clone .constprop.0] | Single | 0.02 | 0.06 | 0.06 | 1 | 0.00 | 77.42 | 83.06 | 3.73 | 2.83 | 2.83 | 1 | NA | NA | NA | NA | NA |
17910 | 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 | 0.02 | 0.07 | 0.07 | 1 | 0.00 | 25.71 | 20 | 1.49 | 2.1 | 11.25 | 1 | NA | NA | NA | NA | NA |
3744 | libgromacs_mpi.so.7 - pairlist.cpp:607-3490 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | InBetween | 0.02 | 0.06 | 0.06 | 1 | 0.00 | 29.7 | 41.38 | 3.51 | 2.53 | 3.13 | 1 | NA | NA | NA | NA | NA |
3768 | libgromacs_mpi.so.7 - pairlist_simd_4xm.h:204-214 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | Innermost | 0.02 | 0.08 | 0.08 | 1 | 0.00 | 66.67 | 40.83 | 1.65 | 3.41 | 3.98 | 1 | NA | NA | NA | NA | NA |
3731 | libgromacs_mpi.so.7 - stl_vector.h:919-1173 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | InBetween | 0.02 | 0.09 | 0.09 | 1 | 0.00 | 16.67 | 34.55 | 3.59 | 3.14 | 3.59 | 1 | NA | NA | NA | NA | NA |
2771 | libgromacs_mpi.so.7 - grid.cpp:415-417 | 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 | 0.02 | 0.02 | 1 | 0.00 | NA | NA | 1 | NA | NA | 1 | NA | NA | NA | NA | NA |
19919 | libgromacs_mpi.so.7 - pme_grid.cpp:537-539 | unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.1] | Innermost | 0.01 | 0.04 | 0.04 | 1 | 0.00 | 100 | 100 | 2.5 | 3.75 | 3.75 | 1 | NA | NA | NA | NA | NA |
19954 | libgromacs_mpi.so.7 - pme_grid.cpp:453-455 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 100 | 100 | 2.11 | 3.17 | 3.17 | 1 | NA | NA | NA | NA | NA |
3774 | 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 ._omp_fn.0] | Single | 0.01 | 0.03 | 0.04 | 1 | 0.00 | 0 | 12.5 | 1 | 2.42 | 19.33 | 1 | NA | NA | NA | NA | NA |
19513 | libgromacs_mpi.so.7 - bonded.cpp:444-1050 [...] | 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... | Innermost | 0.01 | 0.03 | 0.04 | 1 | 0.00 | 10 | 13.75 | 6.86 | 3.39 | 26.56 | 1 | NA | NA | NA | NA | NA |
20085 | libgromacs_mpi.so.7 - pme_solve.cpp:234-587 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | InBetween | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 10.94 | 25.05 | 3.92 | 3.25 | 4.5 | 1 | NA | NA | NA | NA | NA |
3748 | 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 ._omp_fn.0] | Innermost | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 0 | 12.5 | 1 | 2.06 | 16.5 | 1 | NA | NA | NA | NA | NA |
3740 | libgromacs_mpi.so.7 - pairlist.cpp:3317-3340 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | Innermost | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 0 | 12.5 | 4.24 | 3.05 | 24.38 | 1 | NA | NA | NA | NA | NA |
19948 | libgromacs_mpi.so.7 - pme_grid.cpp:469-471 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 100 | 100 | 1.9 | 3.17 | 3.17 | 1 | NA | NA | NA | NA | NA |
19542 | 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... | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 29.41 | 19.12 | 9.43 | 3 | 22.25 | 1 | NA | NA | NA | NA | NA |
3743 | libgromacs_mpi.so.7 - pairlist.cpp:3207-3291 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | InBetween | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 0 | 14.06 | 3.62 | 2.04 | 16.28 | 1 | NA | NA | NA | NA | NA |
20087 | libgromacs_mpi.so.7 - pme_solve.cpp:486-496 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.01 | 0.05 | 0.05 | 1 | 0.00 | 100 | 100 | 1.33 | 2.68 | 2.68 | 1 | NA | NA | NA | NA | NA |
19914 | libgromacs_mpi.so.7 - pme_grid.cpp:520-522 | unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.0] | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 100 | 100 | 2.5 | 3.75 | 3.75 | 1 | NA | NA | NA | NA | NA |
19544 | libgromacs_mpi.so.7 - bonded.cpp:1912-2010 [...] | 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... | InBetween | 0.01 | 0.03 | 0.04 | 1 | 0.00 | 0 | 12.5 | 12 | 2.08 | 16.64 | 1 | NA | NA | NA | NA | NA |
19940 | libgromacs_mpi.so.7 - pme_grid.cpp:395-419 [...] | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Outermost | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 4.55 | 17.61 | 7.97 | 3.04 | 20.61 | 1 | NA | NA | NA | NA | NA |
3779 | libgromacs_mpi.so.7 - arrayref.h:82-82 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | Innermost | 0.01 | 0.03 | 0.04 | 1 | 0.00 | 0 | 12.5 | 1 | 1.39 | 11.11 | 1 | NA | NA | NA | NA | NA |
20082 | libgromacs_mpi.so.7 - pme_solve.cpp:234-587 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Outermost | 0.01 | 0.05 | 0.05 | 1 | 0.00 | 0 | 15.28 | 6.7 | 3.07 | 24.56 | 1 | NA | NA | NA | NA | NA |
3656 | libgromacs_mpi.so.7 - pairlist.cpp:281-285 | void get_cell_range<0>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*) | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 12.5 | 1 | 3.76 | 30.06 | 1 | NA | NA | NA | NA | NA |
3655 | libgromacs_mpi.so.7 - pairlist.cpp:273-287 | void get_cell_range<0>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*) | Outermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 12.5 | 15.68 | 3.96 | 31.68 | 1 | NA | NA | NA | NA | NA |
3741 | libgromacs_mpi.so.7 - pairlist.cpp:3207-3238 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 5.88 | 13.24 | 4.37 | 2.53 | 19.53 | 1 | NA | NA | NA | NA | NA |
17496 | libgromacs_mpi.so.7 - mdatoms.cpp:327-497 [...] | atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*) [clone ._omp_fn.0] | Outermost | 0.01 | 0.04 | 0.04 | 1 | 0.00 | 8.82 | 16.18 | 4.69 | 3.36 | 24.5 | 1 | NA | NA | NA | NA | NA |
4732 | libgromacs_mpi.so.7 - ga2la.h:112-114 [...] | 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... | Single | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 0 | 12.5 | 1 | 3.03 | 24.21 | 1 | NA | NA | NA | NA | NA |
19707 | libgromacs_mpi.so.7 - pairs.cpp:606-824 [...] | 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>, ... | InBetween | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 14.29 | 15.18 | 3.4 | 2.9 | 20.74 | 1 | NA | NA | NA | NA | NA |
5710 | libgromacs_mpi.so.7 - threaded_force_buffer.cpp:170-207 [...] | 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 | 0.05 | 0.05 | 1 | 0.00 | 15.15 | 32.2 | 4.26 | 6.43 | 4.7 | 1 | NA | NA | NA | NA | NA |
3770 | libgromacs_mpi.so.7 - pairlist_simd_4xm.h:204-262 [...] | PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0] | Outermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 12.5 | 1 | 1.5 | 12 | 1 | NA | NA | NA | NA | NA |
19640 | libgromacs_mpi.so.7 - manage_threading.cpp:363-365 [...] | setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone ._omp_fn.0] | Outermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 25 | 1 | 2.07 | 8.28 | 1 | NA | NA | NA | NA | NA |
18045 | 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 ._omp_fn.0] | Single | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 21.28 | 15.96 | 1.68 | 2.16 | 13.35 | 1 | NA | NA | NA | NA | NA |
4726 | libgromacs_mpi.so.7 - localtopology.cpp:108-716 [...] | 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... | InBetween | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 0 | 19.79 | 1 | 2.12 | 16.98 | 1 | NA | NA | NA | NA | NA |
19556 | libgromacs_mpi.so.7 - bonded.cpp:1825-2325 [...] | 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... | Innermost | 0.01 | 0.03 | 0.03 | 1 | 0.00 | 13.64 | 14.77 | 5.28 | 3.13 | 22.18 | 1 | NA | NA | NA | NA | NA |
17394 | 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 | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 100 | 100 | 1.12 | 1.61 | 1.61 | 1 | NA | NA | NA | NA | NA |
20089 | 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 | 0.00 | 100 | 100 | 1.88 | 4.75 | 4.75 | 1 | NA | NA | NA | NA | NA |
4728 | libgromacs_mpi.so.7 - localtopology.cpp:416-576 [...] | 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... | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 18.75 | 1 | 1.97 | 13.23 | 1 | NA | NA | NA | NA | NA |
4862 | libgromacs_mpi.so.7 - ga2la.h:84-88 [...] | make_dd_indices(gmx_domdec_t*, int) | Innermost | 0.01 | 0.02 | 0.02 | 1 | 0.00 | 0 | 12.5 | 1 | 2.45 | 19.57 | 1 | NA | NA | NA | NA | NA |