Loop id | Source Location | Source Function | Level | Coverage 1x1 (%) | Coverage 2x1 (%) | Coverage 4x1 (%) | Coverage 8x1 (%) | Coverage 16x1 (%) | Coverage 32x1 (%) | Coverage 64x1 (%) | Max Time Over Threads 1x1 (s) | Max Time Over Threads 2x1 (s) | Max Time Over Threads 4x1 (s) | Max Time Over Threads 8x1 (s) | Max Time Over Threads 16x1 (s) | Max Time Over Threads 32x1 (s) | Max Time Over Threads 64x1 (s) | Time w.r.t. Wall Time 1x1 (s) | Time w.r.t. Wall Time 2x1 (s) | Time w.r.t. Wall Time 4x1 (s) | Time w.r.t. Wall Time 8x1 (s) | Time w.r.t. Wall Time 16x1 (s) | Time w.r.t. Wall Time 32x1 (s) | Time w.r.t. Wall Time 64x1 (s) | Nb Threads 1x1 | Nb Threads 2x1 | Nb Threads 4x1 | Nb Threads 8x1 | Nb Threads 16x1 | Nb Threads 32x1 | Nb Threads 64x1 | Vectorization Ratio (%) | Vector Length Use (%) | Speedup If No Scalar Integer | Speedup If FP Vectorized | Speedup If Fully Vectorized | Speedup If Perfect Load Balancing 1x1 | Speedup If Perfect Load Balancing 2x1 | Speedup If Perfect Load Balancing 4x1 | Speedup If Perfect Load Balancing 8x1 | Speedup If Perfect Load Balancing 16x1 | Speedup If Perfect Load Balancing 32x1 | Speedup If Perfect Load Balancing 64x1 | Stride 0 | Stride 1 | Stride n | Stride Unknown | Stride Indirect | (1x1) Efficiency | (1x1) Potential Speed-Up (%) | (2x1) Efficiency | (2x1) Potential Speed-Up (%) | (4x1) Efficiency | (4x1) Potential Speed-Up (%) | (8x1) Efficiency | (8x1) Potential Speed-Up (%) | (16x1) Efficiency | (16x1) Potential Speed-Up (%) | (32x1) Efficiency | (32x1) Potential Speed-Up (%) | (64x1) Efficiency | (64x1) Potential Speed-Up (%) |
---|
1339 | libgromacs_mpi.so.7.0.0 - 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 | 43.61 | 42.8 | 42.24 | 41.08 | 39.32 | 33.62 | 31.39 | 813.87 | 441.88 | 266.82 | 139.8 | 79.65 | 54.67 | 28.59 | 813.87 | 411.26 | 209.17 | 107.24 | 55.02 | 28.08 | 14.86 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 93.86 | 98.87 | 1 | 1 | 1 | 1 | 1.07 | 1.28 | 1.31 | 1.45 | 1.47 | 1.46 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0.45 | 0.97 | 1.15 | 0.95 | 2.11 | 0.92 | 2.97 | 0.91 | 3.17 | 0.86 | 4.53 |
1337 | libgromacs_mpi.so.7.0.0 - 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*) | Innermost | 16.68 | 16.46 | 16.32 | 16.04 | 14.36 | 12.56 | 11.07 | 311.3 | 184.65 | 112.08 | 63.43 | 36.41 | 27.48 | 19.11 | 311.3 | 158.12 | 80.82 | 41.87 | 20.1 | 10.49 | 5.24 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 93.3 | 97.52 | 1 | 1 | 1 | 1 | 1.17 | 1.39 | 1.52 | 1.82 | 1.98 | 2.77 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0.26 | 0.96 | 0.6 | 0.93 | 1.13 | 0.97 | 0.46 | 0.93 | 0.91 | 0.93 | 0.79 |
1348 | libgromacs_mpi.so.7.0.0 - 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*) | Single | 6.45 | 6.32 | 6.23 | 6.08 | 5.84 | 4.99 | 4.63 | 120.34 | 65.34 | 39.23 | 20.82 | 11.69 | 8.05 | 4.33 | 120.34 | 60.7 | 30.83 | 15.87 | 8.17 | 4.17 | 2.19 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 91.48 | 97.28 | 1 | 1 | 1 | 1 | 1.08 | 1.27 | 1.31 | 1.44 | 1.46 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0.06 | 0.98 | 0.15 | 0.95 | 0.32 | 0.92 | 0.46 | 0.9 | 0.49 | 0.86 | 0.65 |
1345 | libgromacs_mpi.so.7.0.0 - 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*) | Innermost | 2.51 | 2.47 | 2.46 | 2.39 | 2.12 | 1.88 | 1.72 | 46.84 | 28.05 | 17.12 | 9.17 | 5.47 | 4 | 2.82 | 46.84 | 23.71 | 12.2 | 6.24 | 2.97 | 1.57 | 0.81 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 92.29 | 97.54 | 1 | 1 | 1 | 1 | 1.18 | 1.4 | 1.47 | 1.85 | 1.92 | 2.64 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0.03 | 0.96 | 0.1 | 0.94 | 0.15 | 0.99 | 0.03 | 0.93 | 0.13 | 0.9 | 0.17 |
1336 | libgromacs_mpi.so.7.0.0 - 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 | 2.1 | 2.25 | 2.59 | 3.22 | 2.92 | 3.07 | 3.32 | 39.19 | 21.72 | 13.05 | 8.71 | 4.42 | 3.88 | 2.32 | 39.19 | 21.58 | 12.83 | 8.39 | 4.08 | 2.56 | 1.57 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 68.1 | 69.02 | 1.34 | 1 | 1.03 | 1 | 1.01 | 1.02 | 1.04 | 1.09 | 1.14 | 1.13 | NA | NA | NA | NA | NA | 1 | 0 | 0.91 | 0.21 | 0.76 | 0.61 | 0.58 | 1.34 | 0.6 | 1.17 | 0.48 | 1.6 | 0.39 | 2.03 |
20833 | libgromacs_mpi.so.7.0.0 - fft5d.cpp:884-886 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 2.09 | 1.2 | 0.83 | 0.75 | 0.7 | 0.59 | 0.52 | 39.01 | 11.75 | 4.29 | 2.11 | 1.06 | 2.16 | 1.04 | 39.01 | 11.53 | 4.1 | 1.96 | 0.98 | 0.49 | 0.25 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | NA | NA | 1 | NA | NA | 1 | 1.02 | 1.05 | 1.08 | 1.08 | 1.11 | 1.07 | NA | NA | NA | NA | NA | 1 | 0 | 1.69 | 0 | 2.38 | 0 | 2.49 | 0 | 2.49 | 0 | 2.49 | 0 | 2.44 | 0 |
20480 | libgromacs_mpi.so.7.0.0 - pme_gather.cpp:247-251 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | Innermost | 1.73 | 1.63 | 1.52 | 1.48 | 1.36 | 1.13 | 1.03 | 32.33 | 16.03 | 8.16 | 4.2 | 2.16 | 4.14 | 2.29 | 32.33 | 15.67 | 7.53 | 3.87 | 1.91 | 0.94 | 0.49 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 95.24 | 49.4 | 1 | 1.63 | 1.58 | 1 | 1.02 | 1.08 | 1.09 | 1.14 | 1.11 | 1.19 | NA | NA | NA | NA | NA | 1 | 0 | 1.03 | 0 | 1.07 | 0 | 1.04 | 0 | 1.06 | 0 | 1.07 | 0 | 1.03 | 0 |
20746 | libgromacs_mpi.so.7.0.0 - 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 | 1.63 | 1.9 | 1.58 | 1.52 | 1.36 | 1.18 | 1.06 | 30.49 | 21.56 | 8.41 | 4.31 | 2.25 | 4.2 | 2.89 | 30.49 | 18.22 | 7.82 | 3.96 | 1.9 | 0.99 | 0.5 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 47.37 | 58.72 | 3.96 | 1 | 1.06 | 1 | 1.18 | 1.08 | 1.09 | 1.19 | 1.07 | 1.46 | NA | NA | NA | NA | NA | 1 | 0 | 0.84 | 0.31 | 0.97 | 0.04 | 0.96 | 0.06 | 1 | 0 | 0.96 | 0.04 | 0.95 | 0.05 |
1340 | libgromacs_mpi.so.7.0.0 - 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 | 1.6 | 1.61 | 1.57 | 1.52 | 1.46 | 1.24 | 1.13 | 29.89 | 16.64 | 9.84 | 5.21 | 2.74 | 1.97 | 1.08 | 29.89 | 15.45 | 7.78 | 3.96 | 2.05 | 1.04 | 0.53 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 86.81 | 94.71 | 1 | 1 | 1 | 1 | 1.08 | 1.27 | 1.32 | 1.34 | 1.43 | 1.54 | NA | NA | NA | NA | NA | 1 | 0 | 0.97 | 0.05 | 0.96 | 0.06 | 0.94 | 0.09 | 0.91 | 0.13 | 0.9 | 0.13 | 0.88 | 0.13 |
1338 | libgromacs_mpi.so.7.0.0 - 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 | 1.46 | 1.45 | 1.44 | 1.37 | 1.23 | 1.07 | 0.97 | 27.26 | 15.99 | 9.8 | 5.28 | 3.06 | 2.35 | 1.79 | 27.26 | 13.95 | 7.12 | 3.58 | 1.72 | 0.89 | 0.46 | 1 | 2 | 4 | 8 | 16 | 24 | 47 | 87.48 | 95.05 | 1 | 1 | 1 | 1 | 1.15 | 1.38 | 1.47 | 1.78 | 1.99 | 2.93 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0.03 | 0.96 | 0.06 | 0.95 | 0.07 | 0.99 | 0.01 | 0.96 | 0.05 | 0.93 | 0.07 |
1342 | libgromacs_mpi.so.7.0.0 - 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 | 1.28 | 1.28 | 1.24 | 1.28 | 0.99 | 0.98 | 25.32 | 12.93 | 8.23 | 4.59 | 8.49 | 4.55 | 3.23 | 25.32 | 12.34 | 6.35 | 3.25 | 1.78 | 0.83 | 0.46 | 1 | 2 | 4 | 8 | 8 | 14 | 19 | 93.69 | 97.39 | 1 | 1 | 1 | 1 | 1.05 | 1.3 | 1.42 | 2.38 | 2.42 | 2.1 | NA | NA | NA | NA | NA | 1 | 0 | 1.03 | 0 | 1 | 0 | 0.97 | 0.03 | 0.89 | 0.14 | 0.95 | 0.05 | 0.86 | 0.14 |
1931 | libgromacs_mpi.so.7.0.0 - kernel_prune.cpp:115-181 [...] | nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Innermost | 1.33 | 1.31 | 1.3 | 1.27 | 1.19 | 1.04 | 0.92 | 24.89 | 12.72 | 6.78 | 3.48 | 1.81 | 1.28 | 0.69 | 24.89 | 12.58 | 6.42 | 3.31 | 1.66 | 0.87 | 0.44 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 91.53 | 91.92 | 1 | 1 | 1 | 1 | 1.01 | 1.06 | 1.05 | 1.09 | 1.11 | 1.21 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0.01 | 0.97 | 0.04 | 0.94 | 0.08 | 0.94 | 0.07 | 0.89 | 0.11 | 0.88 | 0.11 |
20740 | libgromacs_mpi.so.7.0.0 - 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 | 1.3 | 1.23 | 1.15 | 1.07 | 1.03 | 0.82 | 0.77 | 24.18 | 11.91 | 6.04 | 2.98 | 1.59 | 2.95 | 1.65 | 24.18 | 11.78 | 5.68 | 2.79 | 1.44 | 0.68 | 0.36 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 84.52 | 43.3 | 2.66 | 1.89 | 5.35 | 1 | 1.01 | 1.06 | 1.07 | 1.1 | 1.09 | 1.15 | NA | NA | NA | NA | NA | 1 | 0 | 1.03 | 0 | 1.06 | 0 | 1.08 | 0 | 1.05 | 0 | 1.11 | 0 | 1.05 | 0 |
19995 | libgromacs_mpi.so.7.0.0 - 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 | 0.69 | 0.69 | 0.65 | 0.61 | 0.53 | 0.47 | 13.74 | 7.47 | 4.52 | 2.29 | 1.52 | 1.1 | 0.78 | 13.74 | 6.63 | 3.4 | 1.69 | 0.85 | 0.45 | 0.22 | 1 | 2 | 4 | 8 | 16 | 24 | 44 | 72.57 | 84.2 | 1 | 1 | 1 | 1 | 1.13 | 1.33 | 1.36 | 1.79 | 1.86 | 2.44 | NA | NA | NA | NA | NA | 1 | 0 | 1.04 | 0 | 1.01 | 0 | 1.02 | 0 | 1.01 | 0 | 0.95 | 0.02 | 0.98 | 0.01 |
20483 | libgromacs_mpi.so.7.0.0 - vectypes.h:102-102 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | InBetween | 0.62 | 0.61 | 0.61 | 0.57 | 0.53 | 0.42 | 0.4 | 11.55 | 5.97 | 3.27 | 1.67 | 0.97 | 1.57 | 0.84 | 11.55 | 5.91 | 3.01 | 1.5 | 0.75 | 0.35 | 0.19 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 15.63 | 17.58 | 2.59 | 1.65 | 6.33 | 1 | 1.01 | 1.09 | 1.11 | 1.31 | 1.12 | 1.12 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0.01 | 0.96 | 0.02 | 0.96 | 0.02 | 0.96 | 0.02 | 1.03 | 0 | 0.95 | 0.02 |
20054 | libgromacs_mpi.so.7.0.0 - 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 | 0.59 | 0.56 | 0.53 | 0.47 | 0.46 | 0.39 | 0.33 | 10.93 | 6.46 | 3.88 | 2.08 | 1.29 | 0.89 | 0.64 | 10.93 | 5.4 | 2.6 | 1.24 | 0.64 | 0.33 | 0.16 | 1 | 2 | 4 | 8 | 16 | 22 | 44 | 87.77 | 92.62 | 1 | 1 | 1 | 1 | 1.2 | 1.49 | 1.68 | 2.02 | 1.89 | 2.78 | NA | NA | NA | NA | NA | 1 | 0 | 1.01 | 0 | 1.05 | 0 | 1.1 | 0 | 1.07 | 0 | 1.04 | 0 | 1.07 | 0 |
18239 | libgromacs_mpi.so.7.0.0 - 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 | 0.59 | 0.53 | 0.49 | 0.44 | 0.42 | 0.36 | 0.33 | 11.02 | 5.39 | 3.11 | 1.59 | 0.88 | 0.61 | 0.35 | 11.02 | 5.09 | 2.44 | 1.16 | 0.59 | 0.3 | 0.16 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 88.98 | 99.98 | 1 | 1 | 1 | 1 | 1.06 | 1.28 | 1.37 | 1.49 | 1.52 | 1.67 | NA | NA | NA | NA | NA | 1 | 0 | 1.08 | 0 | 1.13 | 0 | 1.19 | 0 | 1.17 | 0 | 1.15 | 0 | 1.08 | 0 |
20281 | libgromacs_mpi.so.7.0.0 - 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 | 0.57 | 0.57 | 0.53 | 0.53 | 0.49 | 0.41 | 0.38 | 10.68 | 6.54 | 3.68 | 2.13 | 1.26 | 0.92 | 0.66 | 10.68 | 5.48 | 2.62 | 1.38 | 0.69 | 0.34 | 0.18 | 1 | 2 | 4 | 8 | 16 | 24 | 44 | 54.69 | 65.71 | 1.18 | 1 | 1.12 | 1 | 1.19 | 1.4 | 1.55 | 1.83 | 2.04 | 2.54 | NA | NA | NA | NA | NA | 1 | 0 | 0.97 | 0.01 | 1.02 | 0 | 0.97 | 0.02 | 0.97 | 0.02 | 0.98 | 0.01 | 0.93 | 0.03 |
17887 | libgromacs_mpi.so.7.0.0 - 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 | 0.43 | 0.47 | 0.52 | 0.57 | 0.5 | 0.5 | 0.48 | 8.09 | 4.91 | 3.11 | 1.95 | 1.28 | 1.05 | 0.82 | 8.09 | 4.48 | 2.58 | 1.49 | 0.7 | 0.42 | 0.23 | 1 | 2 | 4 | 8 | 16 | 24 | 45 | 100 | 100 | 1 | 1 | 1 | 1 | 1.1 | 1.21 | 1.32 | 1.86 | 1.88 | 2.56 | NA | NA | NA | NA | NA | 1 | 0 | 0.9 | 0.05 | 0.78 | 0.11 | 0.68 | 0.18 | 0.72 | 0.14 | 0.6 | 0.2 | 0.55 | 0.22 |
20829 | libgromacs_mpi.so.7.0.0 - fft5d.cpp:947-949 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.38 | 0.36 | 0.36 | 0.31 | 0.28 | 0.26 | 0.21 | 7.16 | 3.43 | 1.87 | 0.93 | 0.51 | 1 | 0.43 | 7.16 | 3.43 | 1.76 | 0.81 | 0.4 | 0.22 | 0.1 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | NA | NA | 1 | NA | NA | 1 | 1 | 1.06 | 1.16 | 1.27 | 1.18 | 1.1 | NA | NA | NA | NA | NA | 1 | 0 | 1.04 | 0 | 1.02 | 0 | 1.1 | 0 | 1.12 | 0 | 1.02 | 0 | 1.12 | 0 |
20479 | libgromacs_mpi.so.7.0.0 - pme_gather.cpp:323-334 | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | Innermost | 0.3 | 0.31 | 0.32 | 0.29 | 0.28 | 0.25 | 0.21 | 5.58 | 2.95 | 1.8 | 0.94 | 0.47 | 1.01 | 0.47 | 5.58 | 2.94 | 1.6 | 0.77 | 0.4 | 0.21 | 0.1 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 15 | 8 | 1 | 7.11 | 1 | 1 | 1.13 | 1.24 | 1.21 | 1.2 | 1.17 | NA | NA | NA | NA | NA | 1 | 0 | 0.95 | 0.02 | 0.87 | 0.04 | 0.91 | 0.03 | 0.87 | 0.04 | 0.83 | 0.04 | 0.87 | 0.03 |
20777 | libgromacs_mpi.so.7.0.0 - 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 | 0.29 | 0.29 | 0.28 | 0.27 | 0.28 | 0.21 | 0.19 | 5.36 | 2.83 | 1.49 | 0.76 | 0.45 | 0.75 | 0.42 | 5.36 | 2.76 | 1.37 | 0.7 | 0.39 | 0.17 | 0.09 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 12.5 | 2.16 | 1 | 8 | 1 | 1.03 | 1.09 | 1.09 | 1.18 | 1.09 | 1.2 | NA | NA | NA | NA | NA | 1 | 0 | 0.97 | 0.01 | 0.98 | 0.01 | 0.96 | 0.01 | 0.86 | 0.04 | 0.99 | 0 | 0.93 | 0.01 |
3851 | libgromacs_mpi.so.7.0.0 - 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 | 0.28 | 0.27 | 0.27 | 0.27 | 0.23 | 0.2 | 0.18 | 5.24 | 2.65 | 1.44 | 0.79 | 0.38 | 0.29 | 0.16 | 5.24 | 2.62 | 1.36 | 0.69 | 0.32 | 0.17 | 0.09 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 82.09 | 83.58 | 1 | 1 | 1 | 1 | 1.01 | 1.07 | 1.14 | 1.19 | 1.32 | 1.45 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.96 | 0.01 | 0.95 | 0.01 | 1.02 | 0 | 0.96 | 0.01 | 0.91 | 0.02 |
17881 | libgromacs_mpi.so.7.0.0 - 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 | 0.27 | 0.28 | 0.3 | 0.31 | 0.26 | 0.24 | 0.24 | 5.1 | 2.75 | 1.75 | 1.04 | 0.66 | 0.5 | 0.43 | 5.1 | 2.72 | 1.47 | 0.8 | 0.37 | 0.2 | 0.11 | 1 | 2 | 4 | 8 | 16 | 23 | 44 | 23.53 | 19.12 | 1.15 | 1.11 | 6 | 1 | 1.01 | 1.19 | 1.3 | 1.78 | 1.79 | 2.69 | NA | NA | NA | NA | NA | 1 | 0 | 0.94 | 0.02 | 0.87 | 0.04 | 0.8 | 0.06 | 0.86 | 0.04 | 0.8 | 0.05 | 0.72 | 0.07 |
20481 | libgromacs_mpi.so.7.0.0 - arm_neon.h:786-21797 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | InBetween | 0.25 | 0.27 | 0.26 | 0.25 | 0.22 | 0.19 | 0.17 | 4.74 | 2.63 | 1.31 | 0.78 | 0.39 | 0.69 | 0.38 | 4.74 | 2.58 | 1.29 | 0.66 | 0.3 | 0.16 | 0.08 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 46.15 | 31.73 | 2.79 | 1.68 | 6.4 | 1 | 1.02 | 1.02 | 1.18 | 1.3 | 1.1 | 1.19 | NA | NA | NA | NA | NA | 1 | 0 | 0.92 | 0.02 | 0.92 | 0.02 | 0.9 | 0.03 | 0.99 | 0 | 0.93 | 0.01 | 0.93 | 0.01 |
1349 | libgromacs_mpi.so.7.0.0 - 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 | 0.25 | 0.25 | 0.23 | 0.25 | 0.23 | 0.2 | 0.17 | 4.75 | 2.68 | 1.46 | 0.77 | 0.45 | 0.36 | 0.18 | 4.75 | 2.43 | 1.13 | 0.65 | 0.32 | 0.16 | 0.08 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 84.78 | 94.42 | 1 | 1 | 1 | 1 | 1.1 | 1.29 | 1.18 | 1.41 | 1.64 | 1.64 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0.01 | 1.05 | 0 | 0.91 | 0.02 | 0.93 | 0.02 | 0.93 | 0.01 | 0.93 | 0.01 |
20520 | libgromacs_mpi.so.7.0.0 - pme_grid.cpp:303-309 [...] | copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int) | Innermost | 0.24 | 0.26 | 0.26 | 0.23 | 0.25 | 0.18 | 0.14 | 4.4 | 2.49 | 1.35 | 0.67 | 0.43 | 0.61 | 0.34 | 4.39 | 2.46 | 1.28 | 0.61 | 0.34 | 0.15 | 0.07 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 100 | 100 | 1 | 1 | 1 | 1 | 1.01 | 1.05 | 1.1 | 1.26 | 1.05 | 1.31 | NA | NA | NA | NA | NA | 1 | 0 | 0.89 | 0.03 | 0.86 | 0.04 | 0.9 | 0.02 | 0.81 | 0.05 | 0.91 | 0.02 | 0.98 | 0 |
17915 | libgromacs_mpi.so.7.0.0 - 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 | 0.24 | 0.24 | 0.23 | 0.22 | 0.21 | 0.18 | 0.18 | 4.42 | 2.49 | 1.48 | 0.76 | 0.54 | 0.45 | 0.34 | 4.42 | 2.28 | 1.11 | 0.58 | 0.29 | 0.15 | 0.09 | 1 | 2 | 4 | 8 | 16 | 23 | 46 | 84.75 | 100 | 1 | 1 | 1 | 1 | 1.09 | 1.33 | 1.31 | 1.86 | 2.14 | 2.83 | NA | NA | NA | NA | NA | 1 | 0 | 0.97 | 0.01 | 1 | 0 | 0.95 | 0.01 | 0.95 | 0.01 | 0.92 | 0.01 | 0.77 | 0.04 |
20679 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:234-234 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.23 | 0.21 | 0.21 | 0.2 | 0.19 | 0.17 | 0.14 | 4.35 | 2.06 | 1.13 | 0.59 | 0.35 | 0.63 | 0.31 | 4.35 | 2.05 | 1.04 | 0.52 | 0.27 | 0.14 | 0.07 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 76.67 | 100 | 1 | 1 | 1 | 1 | 1 | 1.09 | 1.13 | 1.3 | 1.13 | 1.19 | NA | NA | NA | NA | NA | 1 | 0 | 1.06 | 0 | 1.05 | 0 | 1.05 | 0 | 1.01 | 0 | 0.97 | 0 | 0.97 | 0 |
1346 | libgromacs_mpi.so.7.0.0 - 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 | 0.22 | 0.22 | 0.22 | 0.22 | 0.2 | 0.17 | 0.15 | 4.2 | 2.37 | 1.45 | 0.81 | 0.66 | 0.41 | 0.33 | 4.2 | 2.12 | 1.1 | 0.57 | 0.29 | 0.14 | 0.07 | 1 | 2 | 4 | 8 | 16 | 24 | 42 | 86.21 | 95 | 1 | 1 | 1 | 1 | 1.12 | 1.32 | 1.42 | 2.28 | 2.16 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0 | 0.95 | 0.01 | 0.92 | 0.02 | 0.91 | 0.02 | 0.94 | 0.01 | 0.94 | 0.01 |
1344 | libgromacs_mpi.so.7.0.0 - 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*) | InBetween | 0.19 | 0.22 | 0.27 | 0.31 | 0.28 | 0.29 | 0.31 | 3.56 | 2.16 | 1.36 | 0.87 | 0.47 | 0.4 | 0.25 | 3.56 | 2.11 | 1.31 | 0.81 | 0.39 | 0.24 | 0.15 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 68.75 | 70.19 | 1.41 | 1 | 1.02 | 1 | 1.02 | 1.04 | 1.07 | 1.21 | 1.25 | 1.32 | NA | NA | NA | NA | NA | 1 | 0 | 0.84 | 0.03 | 0.68 | 0.09 | 0.55 | 0.14 | 0.57 | 0.12 | 0.46 | 0.16 | 0.37 | 0.2 |
1351 | libgromacs_mpi.so.7.0.0 - 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 | 0.19 | 0.19 | 0.18 | 0.18 | 0.18 | 0.14 | 0.15 | 3.54 | 1.92 | 1.17 | 0.67 | 1.24 | 0.63 | 0.46 | 3.54 | 1.83 | 0.9 | 0.46 | 0.25 | 0.12 | 0.07 | 1 | 2 | 4 | 8 | 8 | 10 | 20 | 97.83 | 100 | 1 | 1 | 1 | 1 | 1.05 | 1.3 | 1.46 | 2.48 | 1.66 | 2.09 | NA | NA | NA | NA | NA | 1 | 0 | 0.97 | 0.01 | 0.98 | 0 | 0.96 | 0.01 | 0.89 | 0.02 | 0.92 | 0.01 | 0.79 | 0.03 |
17912 | libgromacs_mpi.so.7.0.0 - 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 | 0.18 | 0.2 | 0.22 | 0.23 | 0.22 | 0.19 | 0.17 | 3.3 | 2.12 | 1.33 | 0.79 | 0.62 | 0.43 | 0.33 | 3.3 | 1.88 | 1.07 | 0.61 | 0.31 | 0.16 | 0.08 | 1 | 2 | 4 | 8 | 16 | 24 | 44 | 26.67 | 15.83 | 1.25 | 1 | 6.32 | 1 | 1.13 | 1.24 | 1.3 | 2 | 2.05 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.88 | 0.02 | 0.77 | 0.05 | 0.68 | 0.07 | 0.67 | 0.07 | 0.64 | 0.07 | 0.64 | 0.06 |
3844 | libgromacs_mpi.so.7.0.0 - 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 | 0.17 | 0.19 | 0.22 | 0.23 | 0.35 | 0.35 | 0.29 | 3.08 | 1.81 | 1.12 | 0.68 | 0.57 | 0.47 | 0.26 | 3.08 | 1.81 | 1.1 | 0.61 | 0.49 | 0.29 | 0.14 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 0 | 13.79 | 4.39 | 1 | 7.45 | 1 | 1 | 1.02 | 1.11 | 1.16 | 1.21 | 1.44 | NA | NA | NA | NA | NA | 1 | 0 | 0.85 | 0.03 | 0.7 | 0.07 | 0.63 | 0.08 | 0.39 | 0.21 | 0.33 | 0.23 | 0.34 | 0.19 |
17893 | libgromacs_mpi.so.7.0.0 - 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 | 0.15 | 0.16 | 0.17 | 0.19 | 0.18 | 0.17 | 0.17 | 2.8 | 1.6 | 1.08 | 0.78 | 0.47 | 0.39 | 0.4 | 2.81 | 1.52 | 0.84 | 0.5 | 0.25 | 0.14 | 0.08 | 1 | 2 | 4 | 8 | 16 | 22 | 44 | 100 | 100 | 1 | 1 | 1 | 1 | 1.06 | 1.3 | 1.56 | 1.88 | 1.95 | 3.64 | NA | NA | NA | NA | NA | 1 | 0 | 0.92 | 0.01 | 0.84 | 0.03 | 0.7 | 0.06 | 0.7 | 0.05 | 0.63 | 0.06 | 0.55 | 0.08 |
3857 | libgromacs_mpi.so.7.0.0 - 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 | 0.15 | 0.15 | 0.14 | 0.13 | 0.02 | 0.03 | 0.01 | 2.88 | 1.45 | 0.71 | 0.41 | 0.13 | 0.11 | 0.04 | 2.88 | 1.45 | 0.67 | 0.34 | 0.03 | 0.03 | 0 | 1 | 2 | 4 | 8 | 8 | 22 | 13 | 0 | 15.91 | 6 | 1 | 8 | 1 | 1.01 | 1.06 | 1.21 | 1.86 | 2.75 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0 | 1.07 | 0 | 1.06 | 0 | 6 | 0 | 3 | 0 | 1 | 0 |
1341 | libgromacs_mpi.so.7.0.0 - 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 | 0.13 | 0.14 | 0.13 | 0.12 | 0.12 | 0.1 | 0.09 | 2.45 | 1.44 | 0.98 | 0.51 | 0.87 | 0.48 | 0.34 | 2.45 | 1.36 | 0.63 | 0.33 | 0.16 | 0.08 | 0.04 | 1 | 2 | 4 | 8 | 8 | 9 | 18 | 92 | 96.83 | 1 | 1 | 1 | 1 | 1.06 | 1.56 | 1.59 | 2.64 | 1.66 | 2.27 | NA | NA | NA | NA | NA | 1 | 0 | 0.9 | 0.01 | 0.97 | 0 | 0.93 | 0.01 | 0.96 | 0.01 | 0.96 | 0 | 0.96 | 0 |
2735 | libgromacs_mpi.so.7.0.0 - atomdata.cpp:226-236 | copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | Innermost | 0.11 | 0.13 | 0.16 | 0.21 | 0.25 | 0.22 | 0.19 | 2.04 | 1.38 | 0.81 | 0.6 | 0.42 | 0.34 | 0.19 | 2.04 | 1.26 | 0.78 | 0.55 | 0.35 | 0.18 | 0.09 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 0 | 12.5 | 1.74 | 1 | 8 | 1 | 1.1 | 1.04 | 1.09 | 1.2 | 1.42 | 1.58 | NA | NA | NA | NA | NA | 1 | 0 | 0.81 | 0.02 | 0.65 | 0.06 | 0.46 | 0.11 | 0.36 | 0.16 | 0.35 | 0.14 | 0.35 | 0.12 |
17883 | libgromacs_mpi.so.7.0.0 - 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 | 0.11 | 0.11 | 0.12 | 0.14 | 0.12 | 0.11 | 0.11 | 2.04 | 1.13 | 0.78 | 0.5 | 0.31 | 0.28 | 0.22 | 2.05 | 1.02 | 0.6 | 0.37 | 0.17 | 0.09 | 0.05 | 1 | 2 | 4 | 8 | 16 | 22 | 41 | 0 | 16.67 | 4.5 | 1 | 6.55 | 1 | 1.11 | 1.3 | 1.35 | 1.82 | 2 | 2.75 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.85 | 0.02 | 0.69 | 0.04 | 0.75 | 0.03 | 0.71 | 0.03 | 0.64 | 0.04 |
2718 | libgromacs_mpi.so.7.0.0 - atomdata.cpp:1173-1179 [...] | reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone ._omp_fn.0] | Innermost | 0.11 | 0.13 | 0.14 | 0.19 | 0.18 | 0.19 | 0.2 | 2.01 | 1.24 | 0.77 | 0.56 | 0.37 | 0.28 | 0.19 | 2.01 | 1.21 | 0.69 | 0.48 | 0.25 | 0.16 | 0.1 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 14.29 | 14.29 | 1.77 | 1 | 8 | 1 | 1.02 | 1.12 | 1.17 | 1.48 | 1.33 | 1.46 | NA | NA | NA | NA | NA | 1 | 0 | 0.83 | 0.02 | 0.73 | 0.04 | 0.52 | 0.09 | 0.5 | 0.09 | 0.39 | 0.12 | 0.31 | 0.14 |
20084 | libgromacs_mpi.so.7.0.0 - 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 | 0.11 | 0.11 | 0.11 | 0.1 | 0.09 | 0.08 | 0.06 | 2.14 | 1.23 | 0.74 | 0.43 | 0.24 | 0.17 | 0.13 | 2.15 | 1.07 | 0.54 | 0.27 | 0.12 | 0.07 | 0.03 | 1 | 2 | 4 | 8 | 16 | 22 | 40 | 25.93 | 15.74 | 1.27 | 1 | 7.57 | 1 | 1.15 | 1.37 | 1.59 | 2 | 1.89 | 2.6 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1.12 | 0 | 0.96 | 0 | 1.12 | 0 |
20525 | libgromacs_mpi.so.7.0.0 - pme_grid.cpp:402-404 | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Innermost | 0.11 | 0.12 | 0.14 | 0.11 | 0.12 | 0.09 | 0.1 | 2.14 | 1.22 | 0.78 | 0.32 | 0.25 | 0.33 | 0.23 | 2.14 | 1.17 | 0.7 | 0.28 | 0.17 | 0.07 | 0.05 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 100 | 100 | 1 | 1 | 1 | 1 | 1.05 | 1.11 | 1.14 | 1.47 | 1.14 | 1.28 | NA | NA | NA | NA | NA | 1 | 0 | 0.91 | 0.01 | 0.76 | 0.03 | 0.96 | 0 | 0.79 | 0.03 | 0.96 | 0 | 0.67 | 0.03 |
20053 | libgromacs_mpi.so.7.0.0 - 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 | 0.1 | 0.1 | 0.1 | 0.1 | 0.1 | 0.09 | 0.09 | 1.91 | 1.02 | 0.71 | 0.47 | 0.28 | 0.22 | 0.19 | 1.91 | 0.95 | 0.47 | 0.27 | 0.13 | 0.07 | 0.04 | 1 | 2 | 4 | 8 | 16 | 23 | 43 | 0 | 12.9 | 3.89 | 1 | 7.84 | 1 | 1.09 | 1.51 | 1.74 | 2.15 | 2.2 | 3.17 | NA | NA | NA | NA | NA | 1 | 0 | 1.01 | 0 | 1.02 | 0 | 0.88 | 0.01 | 0.92 | 0.01 | 0.85 | 0.01 | 0.75 | 0.02 |
3849 | libgromacs_mpi.so.7.0.0 - 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] | Innermost | 0.09 | 0.09 | 0.08 | 0.08 | 0.09 | 0.08 | 0.07 | 1.66 | 0.91 | 0.46 | 0.28 | 0.2 | 0.14 | 0.09 | 1.66 | 0.89 | 0.39 | 0.21 | 0.13 | 0.06 | 0.03 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 83.33 | 84.66 | 1 | 1 | 1 | 1 | 1.03 | 1.18 | 1.33 | 1.54 | 1.75 | 1.8 | NA | NA | NA | NA | NA | 1 | 0 | 0.93 | 0.01 | 1.06 | 0 | 0.99 | 0 | 0.8 | 0.02 | 0.86 | 0.01 | 0.86 | 0.01 |
17904 | libgromacs_mpi.so.7.0.0 - 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 | 0.09 | 0.09 | 0.09 | 0.1 | 0.08 | 0.07 | 0.07 | 1.59 | 1.05 | 0.59 | 0.35 | 0.25 | 0.17 | 0.16 | 1.59 | 0.9 | 0.43 | 0.25 | 0.11 | 0.06 | 0.03 | 1 | 2 | 4 | 8 | 16 | 22 | 40 | 81.58 | 99.84 | 1 | 1 | 1 | 1 | 1.17 | 1.37 | 1.4 | 2.27 | 1.89 | 3.2 | NA | NA | NA | NA | NA | 1 | 0 | 0.88 | 0.01 | 0.92 | 0.01 | 0.8 | 0.02 | 0.9 | 0.01 | 0.83 | 0.01 | 0.83 | 0.01 |
20685 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:499-511 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.08 | 0.08 | 0.07 | 0.07 | 0.07 | 0.06 | 0.05 | 1.56 | 0.82 | 0.38 | 0.22 | 0.15 | 0.2 | 0.17 | 1.56 | 0.81 | 0.36 | 0.17 | 0.1 | 0.05 | 0.02 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 95.24 | 100 | 1 | 1 | 1 | 1 | 1.02 | 1.06 | 1.29 | 1.5 | 1.05 | 1.89 | NA | NA | NA | NA | NA | 1 | 0 | 0.96 | 0 | 1.08 | 0 | 1.15 | 0 | 0.97 | 0 | 0.97 | 0 | 1.22 | 0 |
17992 | libgromacs_mpi.so.7.0.0 - 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 ._omp_fn.0] | Innermost | 0.08 | 0.08 | 0.07 | 0.07 | 0.07 | 0.06 | 0.06 | 1.46 | 0.86 | 0.42 | 0.23 | 0.14 | 0.09 | 0.06 | 1.46 | 0.73 | 0.37 | 0.19 | 0.09 | 0.05 | 0.03 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 20.59 | 15.07 | 1.12 | 1 | 6.76 | 1 | 1.18 | 1.14 | 1.21 | 1.56 | 1.5 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.99 | 0 | 0.96 | 0 | 1.01 | 0 | 0.91 | 0.01 | 0.76 | 0.01 |
18457 | libgromacs_mpi.so.7.0.0 - 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 | 0.09 | 0.1 | 0.08 | 0.1 | 0.06 | 0.07 | 1.26 | 0.88 | 0.55 | 0.24 | 0.2 | 0.12 | 0.08 | 1.26 | 0.86 | 0.49 | 0.21 | 0.14 | 0.05 | 0.03 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 100 | 100 | 1 | 1 | 1 | 1 | 1.02 | 1.12 | 1.14 | 1.54 | 1.71 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.73 | 0.02 | 0.64 | 0.04 | 0.75 | 0.02 | 0.56 | 0.04 | 0.79 | 0.01 | 0.66 | 0.02 |
18241 | libgromacs_mpi.so.7.0.0 - 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 | 0.07 | 0.07 | 0.06 | 0.06 | 0.05 | 0.05 | 0.04 | 1.33 | 0.68 | 0.43 | 0.23 | 0.12 | 0.1 | 0.06 | 1.33 | 0.63 | 0.31 | 0.15 | 0.07 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 45 | 90.95 | 99.98 | 1 | 1 | 1 | 1 | 1.08 | 1.39 | 1.53 | 1.71 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1.06 | 0 | 1.07 | 0 | 1.11 | 0 | 1.19 | 0 | 1.04 | 0 | 1.04 | 0 |
20681 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:534-543 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.07 | 0.07 | 0.06 | 0.06 | 0.06 | 0.04 | 0.04 | 1.37 | 0.63 | 0.35 | 0.21 | 0.1 | 0.17 | 0.11 | 1.37 | 0.63 | 0.31 | 0.15 | 0.08 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 88.89 | 100 | 1 | 1 | 1 | 1 | 1.02 | 1.13 | 1.4 | 1.25 | 1.31 | 1.38 | NA | NA | NA | NA | NA | 1 | 0 | 1.09 | 0 | 1.1 | 0 | 1.14 | 0 | 1.07 | 0 | 1.43 | 0 | 1.07 | 0 |
20282 | libgromacs_mpi.so.7.0.0 - 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>, ... | Single | 0.06 | 0.06 | 0.06 | 0.06 | 0.05 | 0.04 | 0.05 | 1.13 | 0.62 | 0.49 | 0.24 | 0.14 | 0.14 | 0.12 | 1.13 | 0.58 | 0.32 | 0.15 | 0.07 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 22 | 40 | 12.05 | 15.66 | 1.97 | 1.58 | 7.11 | 1 | 1.07 | 1.53 | 1.6 | 2 | 2.8 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.97 | 0 | 0.88 | 0.01 | 0.94 | 0 | 1.01 | 0 | 0.88 | 0 | 0.88 | 0.01 |
20676 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:234-586 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | InBetween | 0.06 | 0.05 | 0.05 | 0.06 | 0.05 | 0.04 | 0.04 | 1.18 | 0.5 | 0.29 | 0.18 | 0.11 | 0.19 | 0.12 | 1.18 | 0.48 | 0.25 | 0.16 | 0.07 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 32.08 | 46.56 | 1.47 | 1 | 1.18 | 1 | 1.04 | 1.16 | 1.13 | 1.57 | 1.36 | 1.71 | NA | NA | NA | NA | NA | 1 | 0 | 1.23 | 0 | 1.18 | 0 | 0.92 | 0 | 1.05 | 0 | 0.92 | 0 | 0.92 | 0 |
3850 | libgromacs_mpi.so.7.0.0 - 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 | 0.06 | 0.06 | 0.07 | 0.06 | 0.05 | 0.05 | 0.05 | 1.18 | 0.6 | 0.39 | 0.17 | 0.1 | 0.09 | 0.05 | 1.18 | 0.6 | 0.34 | 0.15 | 0.07 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 71.43 | 42.86 | 1 | 1.5 | 1.51 | 1 | 1.02 | 1.18 | 1.21 | 1.43 | 1.8 | 1.67 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0 | 0.87 | 0.01 | 0.98 | 0 | 1.05 | 0 | 0.92 | 0 | 0.92 | 0 |
19993 | libgromacs_mpi.so.7.0.0 - bonded.cpp:129-1867 [...] | 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] | Single | 0.06 | 0.06 | 0.06 | 0.05 | 0.06 | 0.05 | 0.04 | 1.11 | 0.71 | 0.42 | 0.22 | 0.17 | 0.13 | 0.11 | 1.11 | 0.62 | 0.3 | 0.14 | 0.08 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 15 | 22 | 37 | 31.34 | 21.64 | 1.3 | 1.21 | 5.22 | 1 | 1.16 | 1.4 | 1.57 | 1.89 | 2.6 | 2.75 | NA | NA | NA | NA | NA | 1 | 0 | 0.9 | 0.01 | 0.93 | 0 | 0.99 | 0 | 0.87 | 0.01 | 0.87 | 0.01 | 0.87 | 0.01 |
20678 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:555-561 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.06 | 0.06 | 0.06 | 0.05 | 0.06 | 0.05 | 0.04 | 1.21 | 0.57 | 0.36 | 0.18 | 0.12 | 0.18 | 0.1 | 1.21 | 0.56 | 0.31 | 0.14 | 0.09 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 60 | 65 | 1 | 1 | 1 | 1 | 1.04 | 1.16 | 1.29 | 1.5 | 1.2 | 1.25 | NA | NA | NA | NA | NA | 1 | 0 | 1.08 | 0 | 0.98 | 0 | 1.08 | 0 | 0.84 | 0.01 | 0.95 | 0 | 0.95 | 0 |
20056 | libgromacs_mpi.so.7.0.0 - 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*... | Innermost | 0.05 | 0.05 | 0.04 | 0.04 | 0.03 | 0.03 | 0.03 | 0.96 | 0.48 | 0.3 | 0.19 | 0.24 | 0.13 | 0.09 | 0.96 | 0.48 | 0.21 | 0.11 | 0.05 | 0.03 | 0.01 | 1 | 2 | 4 | 8 | 8 | 8 | 16 | 80 | 86.04 | 1 | 1 | 1 | 1 | 1 | 1.43 | 1.73 | 2.67 | 1.18 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 1.14 | 0 | 1.09 | 0 | 1.2 | 0 | 1 | 0 | 1.5 | 0 |
20692 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:441-454 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.05 | 0.05 | 0.06 | 0.05 | 0.05 | 0.04 | 0.04 | 1.02 | 0.52 | 0.32 | 0.17 | 0.08 | 0.15 | 0.09 | 1.02 | 0.48 | 0.29 | 0.13 | 0.07 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 12.5 | 1.42 | 1 | 8 | 1 | 1.08 | 1.1 | 1.31 | 1.14 | 1.07 | 1.29 | NA | NA | NA | NA | NA | 1 | 0 | 1.06 | 0 | 0.88 | 0.01 | 0.98 | 0 | 0.91 | 0 | 0.8 | 0.01 | 0.8 | 0.01 |
20118 | libgromacs_mpi.so.7.0.0 - 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 | 0.05 | 0.05 | 0.05 | 0.04 | 0.04 | 0.03 | 0.03 | 0.92 | 0.5 | 0.35 | 0.2 | 0.12 | 0.06 | 0.1 | 0.92 | 0.46 | 0.25 | 0.11 | 0.06 | 0.02 | 0.01 | 1 | 2 | 4 | 7 | 15 | 20 | 35 | 20 | 15.63 | 1.74 | 1 | 7.38 | 1 | 1.11 | 1.46 | 1.54 | 1.71 | 2 | 3.33 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.92 | 0 | 1.05 | 0 | 0.96 | 0 | 1.44 | 0 | 1.44 | 0 |
3845 | libgromacs_mpi.so.7.0.0 - stl_vector.h:919-1798 [...] | 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 | 0.05 | 0.05 | 0.05 | 0.05 | 0.06 | 0.05 | 0.05 | 0.94 | 0.53 | 0.31 | 0.15 | 0.1 | 0.09 | 0.05 | 0.95 | 0.5 | 0.27 | 0.13 | 0.08 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 5.26 | 43.09 | 1.45 | 1 | 1.45 | 1 | 1.06 | 1.19 | 1.15 | 1.25 | 1.8 | 1.67 | NA | NA | NA | NA | NA | 1 | 0 | 0.95 | 0 | 0.88 | 0.01 | 0.91 | 0 | 0.74 | 0.02 | 0.74 | 0.01 | 0.74 | 0.01 |
20683 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:522-531 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.05 | 0.05 | 0.04 | 0.04 | 0.04 | 0.03 | 0.03 | 0.92 | 0.48 | 0.27 | 0.13 | 0.07 | 0.15 | 0.08 | 0.92 | 0.44 | 0.21 | 0.11 | 0.05 | 0.03 | 0.01 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 83.33 | 100 | 1 | 1 | 1 | 1 | 1.12 | 1.29 | 1.18 | 1.4 | 1.36 | 1.6 | NA | NA | NA | NA | NA | 1 | 0 | 1.05 | 0 | 1.1 | 0 | 1.05 | 0 | 1.15 | 0 | 0.96 | 0 | 1.44 | 0 |
5938 | libgromacs_mpi.so.7.0.0 - 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 | 0.05 | 0.04 | 0.05 | 0.05 | 0.05 | 0.03 | 0.86 | 0.53 | 0.22 | 0.18 | 0.14 | 0.11 | 0.06 | 0.86 | 0.44 | 0.18 | 0.13 | 0.06 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 15 | 22 | 36 | 97.87 | 97.87 | 1.08 | 1 | 1 | 1 | 1.2 | 1.22 | 1.38 | 2 | 1.83 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0 | 1.19 | 0 | 0.83 | 0.01 | 0.9 | 0.01 | 0.67 | 0.02 | 0.67 | 0.01 |
3846 | libgromacs_mpi.so.7.0.0 - pairlist_simd_2xmm.h:62-246 [...] | 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 | 0.05 | 0.05 | 0.04 | 0.04 | 0.04 | 0.03 | 0.03 | 0.95 | 0.44 | 0.29 | 0.12 | 0.08 | 0.05 | 0.04 | 0.95 | 0.44 | 0.22 | 0.1 | 0.06 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 46 | 0 | 15.31 | 1 | 1 | 6.75 | 1 | 1 | 1.38 | 1.2 | 1.33 | 1.67 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1.08 | 0 | 1.08 | 0 | 1.19 | 0 | 0.99 | 0 | 1.48 | 0 | 1.48 | 0 |
18414 | libgromacs_mpi.so.7.0.0 - 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 | 0.04 | 0.05 | 0.04 | 0.03 | 0.04 | 0.03 | 0.03 | 0.75 | 0.44 | 0.25 | 0.11 | 0.09 | 0.06 | 0.04 | 0.75 | 0.45 | 0.19 | 0.09 | 0.06 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 47 | NA | NA | 1 | NA | NA | 1 | 1 | 1.32 | 1.22 | 1.8 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.83 | 0.01 | 0.99 | 0 | 1.04 | 0 | 0.78 | 0.01 | 0.78 | 0.01 | 0.59 | 0.01 |
20691 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:457-470 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.04 | 0.04 | 0.05 | 0.05 | 0.04 | 0.03 | 0.03 | 0.82 | 0.5 | 0.29 | 0.17 | 0.09 | 0.15 | 0.07 | 0.82 | 0.42 | 0.25 | 0.12 | 0.05 | 0.03 | 0.01 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 12.5 | 1.42 | 1 | 8 | 1 | 1.19 | 1.16 | 1.42 | 1.8 | 1.36 | 1.4 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0 | 0.82 | 0.01 | 0.85 | 0.01 | 1.02 | 0 | 0.85 | 0 | 1.28 | 0 |
3869 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:1305-1420 [...] | 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 | 0.05 | 0.05 | 0.06 | 0.04 | 0.04 | 0.04 | 0.78 | 0.46 | 0.26 | 0.18 | 0.1 | 0.07 | 0.05 | 0.78 | 0.45 | 0.24 | 0.14 | 0.06 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 46 | 0 | 13.64 | 1 | 1 | 7.56 | 1 | 1.02 | 1.08 | 1.29 | 1.67 | 1.75 | 2.5 | NA | NA | NA | NA | NA | 1 | 0 | 0.87 | 0.01 | 0.81 | 0.01 | 0.7 | 0.02 | 0.81 | 0.01 | 0.81 | 0.01 | 0.61 | 0.02 |
3847 | libgromacs_mpi.so.7.0.0 - 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 | 0.03 | 0.03 | 0.02 | 0.01 | 0.02 | 0.01 | 0.01 | 0.55 | 0.31 | 0.12 | 0.06 | 0.04 | 0.03 | 0.01 | 0.55 | 0.26 | 0.11 | 0.04 | 0.03 | 0.01 | 0 | 1 | 2 | 4 | 8 | 16 | 23 | 27 | 0 | 14.58 | 1 | 1 | 7 | 1 | 1.19 | 1.2 | 1.5 | 1.33 | 3 | 1 | NA | NA | NA | NA | NA | 1 | 0 | 1.06 | 0 | 1.25 | 0 | 1.72 | 0 | 1.15 | 0 | 1.72 | 0 | 1 | 0 |
1932 | libgromacs_mpi.so.7.0.0 - kernel_prune.cpp:76-181 [...] | nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | InBetween | 0.03 | 0.03 | 0.03 | 0.04 | 0.04 | 0.05 | 0.05 | 0.5 | 0.33 | 0.18 | 0.13 | 0.09 | 0.08 | 0.06 | 0.5 | 0.3 | 0.16 | 0.1 | 0.06 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 30.77 | 41.67 | 1 | 1 | 1 | 1 | 1.1 | 1.13 | 1.3 | 1.5 | 1.6 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.83 | 0 | 0.78 | 0.01 | 0.63 | 0.01 | 0.52 | 0.02 | 0.39 | 0.03 | 0.39 | 0.03 |
20834 | libgromacs_mpi.so.7.0.0 - fft5d.cpp:880-886 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.03 | 0.02 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 0.49 | 0.16 | 0.11 | 0.07 | 0.04 | 0.06 | 0.03 | 0.49 | 0.16 | 0.08 | 0.05 | 0.02 | 0.01 | 0 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1 | 1.38 | 1.4 | 2 | 1.5 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 1.53 | 0 | 1.53 | 0 | 1.22 | 0 | 1.53 | 0 | 1.53 | 0 | 1 | 0 |
17267 | libgromacs_mpi.so.7.0.0 - calcvir.cpp:61-81 [...] | calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3]) | Single | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.52 | 0.31 | 0.16 | 0.09 | 0.06 | 0.04 | 0.03 | 0.52 | 0.27 | 0.11 | 0.06 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 23 | 43 | 0 | 12.8 | 1 | 1 | 8 | 1 | 1.15 | 1.45 | 1.5 | 2 | 2 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.96 | 0 | 1.18 | 0 | 1.08 | 0 | 1.08 | 0 | 1.63 | 0 | 0.81 | 0 |
17892 | libgromacs_mpi.so.7.0.0 - 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] | InBetween | 0.03 | 0.03 | 0.04 | 0.04 | 0.04 | 0.03 | 0.04 | 0.57 | 0.3 | 0.23 | 0.2 | 0.13 | 0.09 | 0.09 | 0.57 | 0.3 | 0.18 | 0.12 | 0.05 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 15 | 22 | 40 | 0 | 15.18 | 2.5 | 1 | 6.67 | 1 | 1 | 1.28 | 1.67 | 2.6 | 2.25 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.95 | 0 | 0.79 | 0.01 | 0.59 | 0.02 | 0.71 | 0.01 | 0.59 | 0.01 | 0.45 | 0.02 |
3848 | libgromacs_mpi.so.7.0.0 - 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 | 0.03 | 0.03 | 0.03 | 0.03 | 0.03 | 0.03 | 0.02 | 0.52 | 0.29 | 0.15 | 0.09 | 0.06 | 0.06 | 0.03 | 0.52 | 0.26 | 0.14 | 0.07 | 0.04 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 45 | 66.67 | 40.83 | 1 | 1.43 | 1.67 | 1 | 1.16 | 1.15 | 1.29 | 1.5 | 2 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.93 | 0 | 0.93 | 0 | 0.81 | 0.01 | 0.81 | 0.01 | 0.81 | 0 |
20688 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:234-234 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.01 | 0.02 | 0.41 | 0.21 | 0.11 | 0.1 | 0.04 | 0.09 | 0.05 | 0.41 | 0.2 | 0.1 | 0.06 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 76.67 | 100 | 1 | 1 | 1 | 1 | 1.05 | 1.1 | 2 | 1.33 | 1.8 | 1.67 | NA | NA | NA | NA | NA | 1 | 0 | 1.02 | 0 | 1.02 | 0 | 0.85 | 0 | 0.85 | 0 | 1.28 | 0 | 0.64 | 0.01 |
18301 | libgromacs_mpi.so.7.0.0 - 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 | 0.04 | 0.04 | 0.05 | 0.05 | 0.05 | 0.05 | 0.41 | 0.36 | 0.27 | 0.19 | 0.12 | 0.1 | 0.08 | 0.41 | 0.34 | 0.21 | 0.14 | 0.07 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 77.42 | 83.06 | 2 | 1 | 1 | 1 | 1.06 | 1.29 | 1.36 | 1.71 | 1.67 | 2.67 | NA | NA | NA | NA | NA | 1 | 0 | 0.6 | 0.02 | 0.49 | 0.02 | 0.37 | 0.03 | 0.37 | 0.03 | 0.32 | 0.03 | 0.32 | 0.03 |
4947 | libgromacs_mpi.so.7.0.0 - 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... | InBetween | 0.02 | 0 | 0 | 0 | 0 | 0 | 0 | 0.41 | | | | | | | 0.41 | | | | | | | 1 | | | | | | | 0 | 16.35 | 1 | 1 | 7 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | 1 | 0 | | | | | | | | | | | | |
18447 | libgromacs_mpi.so.7.0.0 - 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 | 0.01 | 0.02 | 0.02 | 0.02 | 0.01 | 0.02 | 0.36 | 0.14 | 0.1 | 0.06 | 0.05 | 0.04 | 0.03 | 0.36 | 0.14 | 0.08 | 0.04 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 22 | 44 | 25.71 | 20 | 1.08 | 1.05 | 5.6 | 1 | 1 | 1.43 | 1.5 | 2.5 | 2 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 1.29 | 0 | 1.13 | 0 | 1.13 | 0 | 0.75 | 0.01 | 1.13 | 0 | 0.56 | 0.01 |
3864 | libgromacs_mpi.so.7.0.0 - pairlist_simd_2xmm.h:62-74 [...] | 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 | 0.03 | 0.03 | 0.04 | 0.04 | 0.04 | 0.04 | 0.46 | 0.35 | 0.16 | 0.1 | 0.09 | 0.09 | 0.05 | 0.46 | 0.33 | 0.15 | 0.09 | 0.06 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 31.61 | 43.81 | 4.49 | 1 | 1.25 | 1 | 1.06 | 1.14 | 1.11 | 1.5 | 2.25 | 1.67 | NA | NA | NA | NA | NA | 1 | 0 | 0.7 | 0.01 | 0.77 | 0.01 | 0.64 | 0.01 | 0.48 | 0.02 | 0.48 | 0.02 | 0.36 | 0.03 |
17914 | libgromacs_mpi.so.7.0.0 - 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 | 0.02 | 0.03 | 0.03 | 0.04 | 0.04 | 0.03 | 0.03 | 0.44 | 0.3 | 0.26 | 0.18 | 0.11 | 0.1 | 0.05 | 0.44 | 0.26 | 0.15 | 0.1 | 0.05 | 0.03 | 0.01 | 1 | 2 | 4 | 7 | 16 | 21 | 36 | 18.52 | 14.81 | 1.15 | 1 | 6.89 | 1 | 1.2 | 1.86 | 1.64 | 2.2 | 2.5 | 2.5 | NA | NA | NA | NA | NA | 1 | 0 | 0.85 | 0 | 0.73 | 0.01 | 0.55 | 0.02 | 0.55 | 0.02 | 0.46 | 0.02 | 0.69 | 0.01 |
1350 | libgromacs_mpi.so.7.0.0 - 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 | 0.02 | 0.02 | 0.02 | 0.02 | 0.01 | 0.01 | 0.38 | 0.23 | 0.14 | 0.09 | 0.12 | 0.08 | 0.06 | 0.38 | 0.19 | 0.1 | 0.05 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 6 | 8 | 15 | 94.41 | 97.9 | 1 | 1 | 1 | 1 | 1.21 | 1.56 | 1.8 | 2 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.95 | 0 | 0.95 | 0 | 1.19 | 0 | 1.19 | 0 | 0.59 | 0 |
6337 | libgromacs_mpi.so.7.0.0 - pbc.cpp:823-1083 [...] | pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*) | Outermost | 0.02 | 0.02 | 0.02 | 0.02 | 0.06 | 0.05 | 0.04 | 0.29 | 0.22 | 0.11 | 0.08 | 0.24 | 0.16 | 0.1 | 0.29 | 0.21 | 0.08 | 0.04 | 0.09 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 15 | 22 | 38 | 6.67 | 17.08 | 7.86 | 2.34 | 7.33 | 1 | 1.05 | 1.38 | 2 | 2.67 | 2.67 | 3.33 | NA | NA | NA | NA | NA | 1 | 0 | 0.69 | 0.01 | 0.91 | 0 | 0.91 | 0 | 0.2 | 0.05 | 0.23 | 0.04 | 0.23 | 0.03 |
20544 | libgromacs_mpi.so.7.0.0 - pme_grid.cpp:440-442 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.02 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 0.01 | 0.31 | 0.19 | 0.12 | 0.05 | 0.04 | 0.03 | 0.03 | 0.32 | 0.18 | 0.08 | 0.03 | 0.02 | 0.01 | 0 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 100 | 100 | 1 | 1 | 1 | 1 | 1.06 | 1.5 | 1.67 | 2 | 1.5 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 0.89 | 0 | 1 | 0 | 1.33 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
18015 | libgromacs_mpi.so.7.0.0 - 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 | 0.01 | 0.01 | 0.02 | 0.02 | 0.03 | 0.03 | 0.16 | 0.15 | 0.07 | 0.08 | 0.04 | 0.04 | 0.04 | 0.16 | 0.11 | 0.06 | 0.05 | 0.02 | 0.02 | 0.02 | 1 | 2 | 4 | 8 | 15 | 24 | 48 | 9.76 | 15.55 | 4.72 | 1 | 7.55 | 1 | 1.36 | 1.17 | 1.6 | 1.33 | 1.33 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.73 | 0 | 0.67 | 0 | 0.4 | 0.01 | 0.5 | 0.01 | 0.25 | 0.02 | 0.13 | 0.03 |
3861 | libgromacs_mpi.so.7.0.0 - 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 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.15 | 0.12 | 0.07 | 0.04 | 0.04 | 0.03 | 0.02 | 0.15 | 0.09 | 0.06 | 0.03 | 0.02 | 0.01 | 0 | 1 | 2 | 4 | 8 | 16 | 21 | 39 | 5.88 | 13.24 | 2.42 | 1 | 7.73 | 1 | 1.33 | 1.17 | 1.33 | 2 | 1.5 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.83 | 0 | 0.63 | 0 | 0.63 | 0 | 0.47 | 0.01 | 0.47 | 0.01 | 1 | 0 |
20117 | libgromacs_mpi.so.7.0.0 - 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 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.14 | 0.08 | 0.07 | 0.05 | 0.04 | 0.04 | 0.01 | 0.14 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | 0 | 1 | 2 | 3 | 6 | 11 | 17 | 24 | 0 | 12.5 | 8.33 | 1 | 8 | 1 | 1 | 1.4 | 1.67 | 2 | 4 | 1 | NA | NA | NA | NA | NA | 1 | 0 | 0.88 | 0 | 0.88 | 0 | 0.88 | 0 | 0.88 | 0 | 0.44 | 0.01 | 1 | 0 |
3860 | libgromacs_mpi.so.7.0.0 - 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 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.2 | 0.08 | 0.05 | 0.04 | 0.04 | 0.02 | 0.02 | 0.2 | 0.08 | 0.04 | 0.02 | 0.02 | 0.01 | 0 | 1 | 2 | 4 | 8 | 16 | 19 | 30 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1 | 1.25 | 2 | 2 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1.25 | 0 | 1.25 | 0 | 1.25 | 0 | 0.63 | 0 | 0.63 | 0 | 1 | 0 |
3859 | libgromacs_mpi.so.7.0.0 - 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 | 0.01 | 0.01 | 0.01 | 0.01 | 0.02 | 0.02 | 0.02 | 0.21 | 0.17 | 0.09 | 0.04 | 0.04 | 0.05 | 0.04 | 0.21 | 0.13 | 0.06 | 0.03 | 0.03 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 46 | 0 | 12.5 | 2.29 | 1 | 8 | 1 | 1.31 | 1.5 | 1.33 | 1.33 | 2.5 | 4 | NA | NA | NA | NA | NA | 1 | 0 | 0.81 | 0 | 0.88 | 0 | 0.88 | 0 | 0.44 | 0.01 | 0.33 | 0.01 | 0.33 | 0.01 |
4944 | libgromacs_mpi.so.7.0.0 - 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 | 0 | 0 | 0 | 0 | 0 | 0.17 | | | | | | | 0.17 | | | | | | | 1 | | | | | | | 0 | 16.67 | 1 | 1 | 8 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | 1 | 0 | | | | | | | | | | | | |
5933 | libgromacs_mpi.so.7.0.0 - threaded_force_buffer.cpp:171-211 [...] | 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 | 0.01 | 0.01 | 0.01 | 0.01 | 0.02 | 0.01 | 0.01 | 0.16 | 0.12 | 0.08 | 0.07 | 0.04 | 0.04 | 0.03 | 0.16 | 0.1 | 0.05 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 15 | 18 | 35 | 10.61 | 32.2 | 3.83 | 1.74 | 1.5 | 1 | 1.33 | 1.6 | 1.75 | 1.33 | 2 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.8 | 0 | 0.8 | 0 | 0.5 | 0.01 | 0.5 | 0.01 | 0.5 | 0.01 | 0.25 | 0.01 |
3770 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:273-287 | void get_cell_range<1>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*) | Outermost | 0.01 | 0.01 | 0.01 | 0.02 | 0.02 | 0.02 | 0.02 | 0.12 | 0.13 | 0.08 | 0.06 | 0.1 | 0.06 | 0.03 | 0.12 | 0.11 | 0.06 | 0.04 | 0.03 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 46 | 0 | 12.5 | 17 | 1 | 8 | 1 | 1.18 | 1.33 | 1.5 | 3.33 | 3 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 0.55 | 0 | 0.5 | 0.01 | 0.38 | 0.01 | 0.25 | 0.01 | 0.19 | 0.02 | 0.19 | 0.02 |
3865 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:152-3518 [...] | 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 | 0.01 | 0.01 | 0.02 | 0.02 | 0.02 | 0.03 | 0.12 | 0.11 | 0.08 | 0.09 | 0.04 | 0.04 | 0.03 | 0.12 | 0.09 | 0.06 | 0.05 | 0.03 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 42 | 0 | 17.89 | 11.75 | 1 | 6.54 | 1 | 1.22 | 1.33 | 1.8 | 1.33 | 2 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 0.67 | 0 | 0.5 | 0.01 | 0.3 | 0.01 | 0.25 | 0.01 | 0.19 | 0.02 | 0.19 | 0.02 |
20684 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:234-587 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Outermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.22 | 0.08 | 0.06 | 0.03 | 0.03 | 0.04 | 0.03 | 0.22 | 0.06 | 0.05 | 0.02 | 0.01 | 0.01 | 0 | 1 | 2 | 4 | 8 | 14 | 8 | 14 | 27.88 | 40.74 | 1.6 | 1 | 1.27 | 1 | 1.33 | 1.2 | 1.5 | 3 | 2 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 1.83 | 0 | 1.1 | 0 | 1.38 | 0 | 1.38 | 0 | 0.69 | 0 | 1 | 0 |
20503 | libgromacs_mpi.so.7.0.0 - pme_grid.cpp:537-539 | unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.1] | Innermost | 0.01 | 0.03 | 0.03 | 0.03 | 0.03 | 0.01 | 0.02 | 0.27 | 0.28 | 0.15 | 0.09 | 0.06 | 0.08 | 0.06 | 0.27 | 0.25 | 0.13 | 0.07 | 0.04 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 100 | 100 | 1 | 1 | 1 | 1 | 1.12 | 1.15 | 1.29 | 1.5 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.54 | 0.01 | 0.52 | 0.01 | 0.48 | 0.02 | 0.42 | 0.02 | 0.84 | 0 | 0.42 | 0.01 |
17909 | libgromacs_mpi.so.7.0.0 - 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... | Innermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.13 | 0.07 | 0.05 | 0.05 | 0.03 | 0.03 | 0.04 | 0.13 | 0.07 | 0.04 | 0.03 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 12 | 19 | 31 | 4.76 | 13.1 | 1 | 1 | 7.64 | 1 | 1.17 | 1.25 | 1.67 | 1.5 | 3 | 4 | NA | NA | NA | NA | NA | 1 | 0 | 0.93 | 0 | 0.81 | 0 | 0.54 | 0 | 0.81 | 0 | 0.41 | 0.01 | 0.2 | 0.01 |
2887 | libgromacs_mpi.so.7.0.0 - 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>) [clone .constprop.2] [clone .isra.0] | Single | 0.01 | 0.01 | 0.01 | 0.02 | 0.01 | 0.02 | 0.01 | 0.19 | 0.13 | 0.09 | 0.07 | 0.03 | 0.03 | 0.02 | 0.19 | 0.12 | 0.07 | 0.05 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 41 | NA | NA | 1 | NA | NA | 1 | 1.08 | 1.29 | 1.75 | 1.5 | 1.5 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.79 | 0 | 0.68 | 0 | 0.47 | 0.01 | 0.59 | 0 | 0.59 | 0.01 | 0.3 | 0.01 |
3868 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:1305-1420 [...] | 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 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.21 | 0.14 | 0.08 | 0.07 | 0.02 | 0.03 | 0.02 | 0.21 | 0.13 | 0.07 | 0.04 | 0.01 | 0.01 | 0 | 1 | 2 | 4 | 8 | 16 | 23 | 35 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1.08 | 1.14 | 2.33 | 2 | 3 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.81 | 0 | 0.75 | 0 | 0.66 | 0 | 1.31 | 0 | 0.66 | 0 | 1 | 0 |
20085 | libgromacs_mpi.so.7.0.0 - 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 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.2 | 0.15 | 0.05 | 0.04 | 0.05 | 0.03 | 0.02 | 0.2 | 0.12 | 0.04 | 0.02 | 0.01 | 0.01 | 0 | 1 | 2 | 4 | 8 | 13 | 19 | 22 | 10 | 13.75 | 2.5 | 1 | 7.84 | 1 | 1.25 | 1.25 | 2 | 2.5 | 3 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.83 | 0 | 1.25 | 0 | 1.25 | 0 | 1.25 | 0 | 0.63 | 0 | 1 | 0 |
20687 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:486-496 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.19 | 0.13 | 0.06 | 0.05 | 0.03 | 0.06 | 0.03 | 0.19 | 0.1 | 0.06 | 0.03 | 0.02 | 0.01 | 0 | 1 | 2 | 4 | 8 | 16 | 8 | 15 | 81.82 | 84.09 | 1 | 1 | 1 | 1 | 1.3 | 1.2 | 1.67 | 1.5 | 2 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 0.95 | 0 | 0.79 | 0 | 0.79 | 0 | 0.59 | 0 | 0.59 | 0 | 1 | 0 |
20644 | libgromacs_mpi.so.7.0.0 - arrayref.h:82-82 [...] | dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef<gmx::BasicVector<float> >, bool) | Innermost | 0 | 0.04 | 0.03 | 0.04 | 0.01 | 0 | 0 | | 0.42 | 0.19 | 0.12 | 0.03 | | | | 0.41 | 0.17 | 0.09 | 0.01 | | | | 2 | 4 | 8 | 16 | | | 12.5 | 18.75 | 1.14 | 1.19 | 5.57 | 0 | 1.02 | 1.12 | 1.33 | 3 | 0 | 0 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | | | | |
20645 | libgromacs_mpi.so.7.0.0 - pme_redistribute.cpp:450-463 [...] | dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef<gmx::BasicVector<float> >, bool) | Single | 0 | 0 | 0 | 0 | 0 | 0.09 | 0.1 | | | | | | 0.37 | 0.26 | | | | | | 0.07 | 0.05 | | | | | | 8 | 16 | 0 | 13.27 | 1.49 | 1 | 7.85 | 0 | 0 | 0 | 0 | 0 | 1.28 | 1.37 | NA | NA | NA | NA | NA | | | | | | | | | | | 1 | 0 | 1 | 0 |
4654 | libgromacs_mpi.so.7.0.0 - domdec.cpp:301-303 [...] | dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> >, gmx_wallcycle*) | Innermost | 0 | 0.01 | 0.02 | 0.04 | 0.05 | 0.06 | 0.08 | | 0.12 | 0.18 | 0.16 | 0.12 | 0.11 | 0.09 | | 0.06 | 0.11 | 0.12 | 0.07 | 0.05 | 0.04 | | 1 | 3 | 7 | 15 | 23 | 47 | NA | NA | 1 | NA | NA | 0 | 1 | 1.2 | 1.23 | 1.71 | 1.57 | 1.8 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4942 | libgromacs_mpi.so.7.0.0 - 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... | Single | 0 | 0 | 0 | 0 | 0 | 0.01 | 0.01 | | | | | | 0.02 | 0.03 | | | | | | 0 | 0 | | | | | | 17 | 30 | NA | NA | 1 | NA | NA | 0 | 0 | 0 | 0 | 0 | 2 | 3 | NA | NA | NA | NA | NA | | | | | | | | | | | 1 | 0 | 1 | 0 |
4972 | libgromacs_mpi.so.7.0.0 - stl_vector.h:919-1198 [...] | 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 | 0.01 | 0.01 | 0.01 | 0.01 | 0.02 | 0.01 | | 0.1 | 0.07 | 0.05 | 0.03 | 0.04 | 0.03 | | 0.07 | 0.04 | 0.02 | 0.02 | 0.01 | 0.01 | | 2 | 4 | 8 | 15 | 23 | 39 | 0 | 17.19 | 1 | 1 | 6.15 | 0 | 1.43 | 1.75 | 2.5 | 1.5 | 2 | 3 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4962 | libgromacs_mpi.so.7.0.0 - 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 | 0 | 0 | 0 | 0 | 0.02 | 0.01 | | | | | | 0.03 | 0.03 | | | | | | 0.01 | 0.01 | | | | | | 23 | 38 | NA | NA | 1 | NA | NA | 0 | 0 | 0 | 0 | 0 | 1.5 | 3 | NA | NA | NA | NA | NA | | | | | | | | | | | 1 | 0 | 1 | 0 |
4665 | libgromacs_mpi.so.7.0.0 - domdec.cpp:428-432 [...] | dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*) | Single | 0 | 0.03 | 0.05 | 0.1 | 0.14 | 0.13 | 0.15 | | 0.28 | 0.27 | 0.31 | 0.26 | 0.2 | 0.14 | | 0.26 | 0.24 | 0.26 | 0.2 | 0.11 | 0.07 | | 2 | 4 | 8 | 16 | 24 | 48 | 12.5 | 14.06 | 1.12 | 1 | 7.2 | 0 | 1.08 | 1.13 | 1.19 | 1.3 | 1.43 | 1.56 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
20825 | libgromacs_mpi.so.7.0.0 - fft5d.cpp:814-820 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0 | 0.03 | 0.09 | 0.07 | 0.22 | 0.07 | 0.17 | | 0.27 | 0.52 | 0.26 | 0.35 | 0.27 | 0.39 | | 0.25 | 0.46 | 0.2 | 0.31 | 0.06 | 0.08 | | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 12.5 | 1 | 1 | 8 | 0 | 1.08 | 1.13 | 1.37 | 1.13 | 1.17 | 1.22 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4828 | libgromacs_mpi.so.7.0.0 - domdec_specatomcomm.cpp:225-228 [...] | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], float (*) [3], float (*) [3], bool) | Innermost | 0 | 0 | 0.04 | 0.07 | 0.06 | 0.06 | 0.07 | | | 0.3 | 0.26 | 0.13 | 0.12 | 0.11 | | | 0.21 | 0.18 | 0.08 | 0.05 | 0.04 | | | 4 | 8 | 16 | 24 | 47 | 0 | 12.5 | 1.29 | 1 | 8 | 0 | 0 | 1.43 | 1.44 | 1.63 | 2 | 2.2 | NA | NA | NA | NA | NA | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
5172 | libgromacs_mpi.so.7.0.0 - hashedmap.h:290-293 | 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... | Single | 0 | 0 | 0 | 0 | 0 | 0.01 | 0.01 | | | | | | 0.02 | 0.01 | | | | | | 0 | 0 | | | | | | 18 | 26 | NA | NA | 1 | NA | NA | 0 | 0 | 0 | 0 | 0 | 2 | 1 | NA | NA | NA | NA | NA | | | | | | | | | | | 1 | 0 | 1 | 0 |
5088 | libgromacs_mpi.so.7.0.0 - hashedmap.h:232-255 [...] | clearDDStateIndices(gmx_domdec_t*, bool) | Innermost | 0 | 0 | 0 | 0 | 0 | 0.01 | 0.01 | | | | | | 0.03 | 0.01 | | | | | | 0.01 | 0 | | | | | | 21 | 34 | 0 | 12.5 | 1 | 1 | 8 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | NA | NA | NA | NA | NA | | | | | | | | | | | 1 | 0 | 1 | 0 |
20642 | libgromacs_mpi.so.7.0.0 - pme_redistribute.cpp:431-444 [...] | dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef<gmx::BasicVector<float> >, bool) | Innermost | 0 | 0.05 | 0.06 | 0.06 | 0.08 | 0 | 0 | | 0.46 | 0.32 | 0.22 | 0.16 | | | | 0.46 | 0.3 | 0.17 | 0.12 | | | | 2 | 4 | 8 | 16 | | | 11.11 | 18.75 | 1.57 | 1.4 | 6.13 | 0 | 1 | 1.07 | 1.29 | 1.33 | 0 | 0 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | | | | |
4833 | libgromacs_mpi.so.7.0.0 - domdec_specatomcomm.cpp:234-237 [...] | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], float (*) [3], float (*) [3], bool) | Innermost | 0 | 0 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | | | 0.08 | 0.1 | 0.06 | 0.02 | 0.03 | | | 0.03 | 0.02 | 0.01 | 0 | 0 | | | 2 | 2 | 11 | 13 | 18 | 20 | 20 | 1.69 | 1.5 | 6.75 | 0 | 0 | 1.33 | 1.43 | 3 | 2 | 3 | NA | NA | NA | NA | NA | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
20659 | libgromacs_mpi.so.7.0.0 - pme_redistribute.cpp:340-362 [...] | do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>) | InBetween | 0 | 0.05 | 0.05 | 0.05 | 0.02 | 0.04 | 0.02 | | 0.52 | 0.27 | 0.19 | 0.04 | 0.17 | 0.07 | | 0.48 | 0.25 | 0.12 | 0.02 | 0.04 | 0.01 | | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 13.89 | 1.25 | 1 | 8 | 0 | 1.08 | 1.08 | 1.58 | 2 | 1.21 | 1.75 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4938 | libgromacs_mpi.so.7.0.0 - localtopology.cpp:322-576 [...] | 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 | 0.03 | 0.03 | 0.03 | 0.04 | 0.03 | 0.03 | | 0.31 | 0.23 | 0.12 | 0.1 | 0.07 | 0.05 | | 0.28 | 0.15 | 0.08 | 0.05 | 0.02 | 0.01 | | 2 | 4 | 8 | 15 | 21 | 36 | 0 | 16.22 | 2.75 | 1 | 7.44 | 0 | 1.11 | 1.53 | 1.5 | 2 | 2.33 | 1.67 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
20660 | libgromacs_mpi.so.7.0.0 - pme_redistribute.cpp:340-362 [...] | do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>) | Innermost | 0 | 0.09 | 0.09 | 0.11 | 0.18 | 0.08 | 0.12 | | 0.85 | 0.55 | 0.35 | 0.3 | 0.38 | 0.28 | | 0.83 | 0.46 | 0.28 | 0.25 | 0.07 | 0.06 | | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 12.81 | 1.8 | 1 | 8 | 0 | 1.04 | 1.2 | 1.25 | 1.25 | 1.36 | 1.22 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
20506 | libgromacs_mpi.so.7.0.0 - pme_grid.cpp:254-256 | gmx_sum_qgrid_dd(gmx_pme_t*, float*, int) | Single | 0 | 0.01 | 0.01 | 0.02 | 0.05 | 0.02 | 0.03 | | 0.09 | 0.08 | 0.07 | 0.15 | 0.08 | 0.09 | | 0.08 | 0.07 | 0.06 | 0.07 | 0.01 | 0.02 | | 2 | 4 | 8 | 16 | 8 | 16 | 100 | 100 | 1 | 1 | 1 | 0 | 1.13 | 1.14 | 1.17 | 2.14 | 1.6 | 1.5 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
20638 | libgromacs_mpi.so.7.0.0 - 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 | 0.16 | 0.16 | 0.15 | 0.14 | 0.12 | 0.1 | | 1.61 | 0.83 | 0.46 | 0.28 | 0.49 | 0.23 | | 1.51 | 0.8 | 0.4 | 0.2 | 0.1 | 0.05 | | 2 | 4 | 8 | 16 | 8 | 16 | 20 | 15 | 3.09 | 1 | 7.54 | 0 | 1.07 | 1.04 | 1.15 | 1.4 | 1.26 | 1.28 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4939 | libgromacs_mpi.so.7.0.0 - localtopology.cpp:505-536 [...] | 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 | 0.02 | 0.02 | 0.03 | 0.03 | 0.02 | 0.03 | | 0.25 | 0.16 | 0.14 | 0.09 | 0.07 | 0.06 | | 0.18 | 0.11 | 0.08 | 0.04 | 0.02 | 0.01 | | 2 | 4 | 8 | 16 | 20 | 39 | 0 | 12.5 | 1 | 1 | 8 | 0 | 1.47 | 1.45 | 1.75 | 2.25 | 2.33 | 3 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
20636 | libgromacs_mpi.so.7.0.0 - pme_pp.cpp:573-573 [...] | gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*) | Single | 0 | 0 | 0 | 0 | 0 | 0.05 | 0.05 | | | | | | 0.09 | 0.06 | | | | | | 0.04 | 0.02 | | | | | | 24 | 48 | 14.29 | 19.64 | 1 | 1 | 5.49 | 0 | 0 | 0 | 0 | 0 | 1.8 | 2 | NA | NA | NA | NA | NA | | | | | | | | | | | 1 | 0 | 1 | 0 |
20826 | libgromacs_mpi.so.7.0.0 - fft5d.cpp:818-820 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0 | 0.26 | 0.15 | 0.15 | 0 | 0.12 | 0 | | 2.77 | 0.85 | 0.44 | | 0.45 | | | 2.51 | 0.77 | 0.39 | | 0.1 | | | 2 | 4 | 8 | | 8 | | NA | NA | 1 | NA | NA | 0 | 1.1 | 1.12 | 1.13 | 0 | 1.1 | 0 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | | | 1 | 0 | | |
4825 | libgromacs_mpi.so.7.0.0 - domdec_specatomcomm.cpp:314-317 [...] | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], float (*) [3], float (*) [3], bool) | Innermost | 0 | 0.03 | 0 | 0 | 0 | 0 | 0 | | 0.3 | | | | | | | 0.28 | | | | | | | 2 | | | | | | 0 | 12.5 | 1.29 | 1 | 8 | 0 | 1.07 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | | | 1 | 0 | | | | | | | | | | |
4655 | libgromacs_mpi.so.7.0.0 - domdec.cpp:309-314 [...] | dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> >, gmx_wallcycle*) | Innermost | 0 | 0.01 | 0.01 | 0.01 | 0.02 | 0.02 | 0.02 | | 0.15 | 0.21 | 0.14 | 0.1 | 0.13 | 0.08 | | 0.08 | 0.05 | 0.02 | 0.03 | 0.01 | 0.01 | | 1 | 1 | 1 | 7 | 10 | 13 | 0 | 12.5 | 1.29 | 1 | 8 | 0 | 1 | 1 | 1 | 1.67 | 2.6 | 2 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |