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 (%) |
---|
770 | 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 | 41.9 | 41.52 | 40.46 | 39.44 | 37.91 | 32.42 | 30 | 744.89 | 411.39 | 246.45 | 131.13 | 75.08 | 51.42 | 26.78 | 744.89 | 380.88 | 192.07 | 99.22 | 51.11 | 26.12 | 13.79 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 95.6 | 98.73 | 1 | 1 | 1 | 1 | 1.08 | 1.28 | 1.32 | 1.47 | 1.49 | 1.48 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0.92 | 0.97 | 1.23 | 0.94 | 2.43 | 0.91 | 3.38 | 0.89 | 3.53 | 0.84 | 4.68 |
774 | 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*) | Single | 16.29 | 16 | 15.81 | 15.53 | 13.98 | 12.19 | 10.73 | 289.64 | 171.79 | 103.08 | 59.43 | 33.11 | 24.84 | 17.15 | 289.64 | 146.82 | 75.06 | 39.06 | 18.84 | 9.82 | 4.93 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 95.09 | 98.8 | 1 | 1 | 1 | 1 | 1.17 | 1.37 | 1.52 | 1.76 | 1.91 | 2.65 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0.22 | 0.96 | 0.56 | 0.93 | 1.14 | 0.96 | 0.55 | 0.92 | 0.95 | 0.92 | 0.88 |
776 | 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*) | Innermost | 6.67 | 6.52 | 6.37 | 6.26 | 6.02 | 5.15 | 4.78 | 118.56 | 64.53 | 38.56 | 20.43 | 11.71 | 8.06 | 4.34 | 118.56 | 59.81 | 30.24 | 15.76 | 8.12 | 4.15 | 2.2 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 91.17 | 97.91 | 1 | 1 | 1 | 1 | 1.08 | 1.28 | 1.3 | 1.45 | 1.47 | 1.51 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0.06 | 0.98 | 0.13 | 0.94 | 0.37 | 0.91 | 0.53 | 0.89 | 0.55 | 0.84 | 0.76 |
782 | 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*) | Single | 2.71 | 2.69 | 2.66 | 2.59 | 2.32 | 2.02 | 1.81 | 48.16 | 28.91 | 17.16 | 9.7 | 5.33 | 4.11 | 2.81 | 48.16 | 24.7 | 12.62 | 6.52 | 3.13 | 1.63 | 0.83 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 91.89 | 98.03 | 1 | 1 | 1 | 1 | 1.17 | 1.36 | 1.49 | 1.71 | 1.91 | 2.58 | NA | NA | NA | NA | NA | 1 | 0 | 0.97 | 0.07 | 0.95 | 0.12 | 0.92 | 0.2 | 0.96 | 0.09 | 0.92 | 0.15 | 0.91 | 0.17 |
19173 | libgromacs_mpi.so.7.0.0 - fft5d.cpp:884-886 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 2.26 | 1.34 | 0.94 | 0.81 | 0.75 | 0.62 | 0.56 | 40.14 | 12.52 | 4.6 | 2.18 | 1.16 | 2.08 | 1.13 | 40.14 | 12.31 | 4.45 | 2.03 | 1.02 | 0.5 | 0.26 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 25 | 1 | 1 | 4 | 1 | 1.02 | 1.03 | 1.07 | 1.15 | 1.05 | 1.12 | NA | NA | NA | NA | NA | 1 | 0 | 1.63 | 0 | 2.26 | 0 | 2.47 | 0 | 2.46 | 0 | 2.51 | 0 | 2.41 | 0 |
771 | 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 | 2.17 | 2.09 | 2.03 | 1.97 | 1.87 | 1.61 | 1.46 | 38.58 | 19.99 | 12.51 | 6.4 | 3.56 | 2.5 | 1.32 | 38.58 | 19.14 | 9.65 | 4.95 | 2.52 | 1.3 | 0.67 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 88.81 | 93.91 | 1 | 1 | 1 | 1 | 1.04 | 1.3 | 1.3 | 1.41 | 1.45 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 1.01 | 0 | 1 | 0 | 0.97 | 0.05 | 0.96 | 0.08 | 0.93 | 0.12 | 0.9 | 0.15 |
775 | 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*) | Single | 1.93 | 1.88 | 1.9 | 1.82 | 1.64 | 1.39 | 1.23 | 34.35 | 20.02 | 12.58 | 7.06 | 4.14 | 2.91 | 2.29 | 34.35 | 17.22 | 9 | 4.57 | 2.21 | 1.12 | 0.57 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 88.03 | 93.25 | 1 | 1 | 1 | 1 | 1.16 | 1.4 | 1.55 | 1.88 | 1.97 | 3.05 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.95 | 0.09 | 0.94 | 0.11 | 0.97 | 0.05 | 0.96 | 0.06 | 0.94 | 0.07 |
769 | libgromacs_mpi.so.7.0.0 - kernel_outer.h:353-639 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | Outermost | 1.8 | 2.13 | 2.35 | 2.92 | 2.63 | 2.78 | 3.04 | 31.92 | 20.19 | 11.64 | 7.82 | 3.99 | 3.33 | 2.15 | 31.92 | 19.5 | 11.17 | 7.35 | 3.55 | 2.24 | 1.4 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 61.93 | 66.34 | 1.87 | 1 | 1.07 | 1 | 1.04 | 1.04 | 1.07 | 1.13 | 1.13 | 1.17 | NA | NA | NA | NA | NA | 1 | 0 | 0.82 | 0.39 | 0.71 | 0.67 | 0.54 | 1.33 | 0.56 | 1.15 | 0.45 | 1.54 | 0.36 | 1.96 |
18824 | libgromacs_mpi.so.7.0.0 - pme_gather.cpp:247-260 [...] | std::enable_if<((4)==(4))||((4)==(5)), gmx::BasicVector<float> >::type do_fspline::operator()<4>(std::integral_constant<int, 4>) const | Single | 1.64 | 1.59 | 1.49 | 1.44 | 1.34 | 1.12 | 0.99 | 29.13 | 14.71 | 7.69 | 3.89 | 2.08 | 4.01 | 2.2 | 29.13 | 14.54 | 7.07 | 3.61 | 1.8 | 0.9 | 0.46 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 93.62 | 47.87 | 1.33 | 2 | 2.46 | 1 | 1.01 | 1.09 | 1.08 | 1.16 | 1.12 | 1.22 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 1.03 | 0 | 1.01 | 0 | 1.01 | 0 | 1.01 | 0 | 0.99 | 0.01 |
19105 | libgromacs_mpi.so.7.0.0 - impl_arm_sve_simd4_float.h:62-242 [...] | .omp_outlined..2 | InBetween | 1.28 | 1.22 | 1.12 | 1.07 | 0.96 | 0.8 | 0.72 | 22.82 | 11.56 | 5.82 | 2.85 | 1.52 | 2.69 | 1.5 | 22.82 | 11.22 | 5.3 | 2.68 | 1.3 | 0.64 | 0.33 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 90.28 | 52.2 | 1.13 | 1.2 | 1.54 | 1 | 1.03 | 1.1 | 1.06 | 1.17 | 1.05 | 1.15 | NA | NA | NA | NA | NA | 1 | 0 | 1.02 | 0 | 1.08 | 0 | 1.06 | 0 | 1.1 | 0 | 1.11 | 0 | 1.08 | 0 |
772 | 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 | 1.17 | 1.14 | 1.1 | 1.04 | 1.08 | 0.84 | 0.83 | 20.81 | 11.05 | 7.04 | 3.91 | 7.03 | 3.67 | 2.71 | 20.81 | 10.45 | 5.24 | 2.62 | 1.45 | 0.68 | 0.38 | 1 | 2 | 4 | 8 | 8 | 16 | 22 | 97.13 | 99.18 | 1 | 1 | 1 | 1 | 1.06 | 1.35 | 1.49 | 2.42 | 2.72 | 2.46 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.99 | 0.01 | 0.99 | 0.01 | 0.9 | 0.11 | 0.96 | 0.04 | 0.86 | 0.12 |
19074 | libgromacs_mpi.so.7.0.0 - pme_spread.cpp:277-290 [...] | .omp_outlined..2 | Innermost | 1.16 | 1.12 | 1.09 | 1.02 | 0.93 | 0.8 | 0.72 | 20.65 | 10.28 | 5.51 | 2.75 | 1.5 | 2.82 | 1.51 | 20.65 | 10.28 | 5.17 | 2.56 | 1.26 | 0.65 | 0.33 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 12 | 17.38 | 3.5 | 1 | 8 | 1 | 1 | 1.07 | 1.07 | 1.19 | 1.1 | 1.15 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 1 | 0 | 1.01 | 0 | 1.02 | 0 | 0.99 | 0.01 | 0.98 | 0.02 |
18815 | libgromacs_mpi.so.7.0.0 - pme_gather.cpp:81-348 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | Outermost | 0.94 | 0.92 | 0.88 | 0.85 | 0.77 | 0.65 | 0.56 | 16.79 | 8.5 | 4.56 | 2.37 | 1.19 | 2.33 | 1.21 | 16.79 | 8.43 | 4.19 | 2.13 | 1.04 | 0.52 | 0.26 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 10 | 22.08 | 3.88 | 1 | 6.64 | 1 | 1.01 | 1.09 | 1.12 | 1.14 | 1.13 | 1.2 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 1 | 0 | 0.99 | 0.01 | 1.01 | 0 | 1.01 | 0 | 1.01 | 0 |
1280 | libgromacs_mpi.so.7.0.0 - kernel_prune.cpp:115-167 [...] | nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Innermost | 0.91 | 0.88 | 0.89 | 0.85 | 0.81 | 0.66 | 0.63 | 16.09 | 8.25 | 4.31 | 2.22 | 1.26 | 0.85 | 0.48 | 16.09 | 8.11 | 4.2 | 2.15 | 1.1 | 0.53 | 0.29 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 100 | 98.84 | 1 | 1 | 1 | 1 | 1.02 | 1.03 | 1.03 | 1.16 | 1.2 | 1.26 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0.01 | 0.96 | 0.04 | 0.94 | 0.05 | 0.91 | 0.07 | 0.95 | 0.03 | 0.87 | 0.08 |
18363 | libgromacs_mpi.so.7.0.0 - bonded.cpp:1151-1170 [...] | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*... | Single | 0.83 | 0.78 | 0.77 | 0.72 | 0.68 | 0.59 | 0.52 | 14.81 | 7.97 | 4.69 | 2.4 | 1.6 | 1.21 | 0.89 | 14.81 | 7.13 | 3.66 | 1.82 | 0.91 | 0.48 | 0.24 | 1 | 2 | 4 | 8 | 16 | 24 | 46 | 79.95 | 88.53 | 1 | 1 | 1 | 1 | 1.12 | 1.28 | 1.33 | 1.76 | 1.92 | 2.7 | NA | NA | NA | NA | NA | 1 | 0 | 1.04 | 0 | 1.01 | 0 | 1.02 | 0 | 1.02 | 0 | 0.96 | 0.02 | 0.96 | 0.02 |
18650 | libgromacs_mpi.so.7.0.0 - pairs.cpp:863-893 [...] | void do_pairs_simple<gmx::SimdFloat, 8, float const*>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float const*, gmx::ArrayRef<float>, float) | Outermost | 0.63 | 0.6 | 0.61 | 0.55 | 0.52 | 0.46 | 0.41 | 11.27 | 6.44 | 4.04 | 2.25 | 1.38 | 0.96 | 0.71 | 11.27 | 5.54 | 2.9 | 1.39 | 0.7 | 0.37 | 0.19 | 1 | 2 | 4 | 8 | 16 | 23 | 46 | 66.2 | 72.4 | 1.28 | 1 | 1.22 | 1 | 1.16 | 1.39 | 1.62 | 1.97 | 1.88 | 2.73 | NA | NA | NA | NA | NA | 1 | 0 | 1.02 | 0 | 0.97 | 0.02 | 1.01 | 0 | 1.01 | 0 | 0.95 | 0.02 | 0.93 | 0.03 |
16789 | libgromacs_mpi.so.7.0.0 - settle.cpp:423-649 [...] | void gmx::settleTemplateWrapper<gmx::SimdFloat, gmx::SimdFBool, 8, float const*>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, bool, float (*) [3], bool*) | Outermost | 0.57 | 0.56 | 0.53 | 0.49 | 0.43 | 0.4 | 0.35 | 10.2 | 5.62 | 3.2 | 1.61 | 0.91 | 0.63 | 0.37 | 10.2 | 5.16 | 2.5 | 1.23 | 0.58 | 0.32 | 0.16 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 85.34 | 98.23 | 1 | 1 | 1 | 1 | 1.09 | 1.28 | 1.31 | 1.57 | 1.5 | 1.76 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0.01 | 1.02 | 0 | 1.04 | 0 | 1.1 | 0 | 1 | 0 | 1 | 0 |
16504 | 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>) | Innermost | 0.55 | 0.6 | 0.68 | 0.76 | 0.66 | 0.63 | 0.61 | 9.76 | 6.03 | 4.06 | 2.76 | 1.78 | 1.21 | 1.13 | 9.76 | 5.55 | 3.23 | 1.92 | 0.89 | 0.51 | 0.28 | 1 | 2 | 4 | 8 | 16 | 23 | 45 | 100 | 100 | 1 | 1 | 1 | 1 | 1.09 | 1.26 | 1.44 | 2 | 1.7 | 2.82 | NA | NA | NA | NA | NA | 1 | 0 | 0.88 | 0.07 | 0.76 | 0.17 | 0.64 | 0.28 | 0.69 | 0.21 | 0.6 | 0.25 | 0.54 | 0.28 |
2018 | libgromacs_mpi.so.7.0.0 - pme_spread.cpp:104-145 [...] | .omp_outlined.#0x931c04 | Innermost | 0.45 | 0.46 | 0.45 | 0.39 | 0.38 | 0.31 | 0.29 | 7.96 | 4.32 | 2.29 | 1.06 | 0.63 | 1.16 | 0.66 | 7.96 | 4.22 | 2.11 | 0.97 | 0.52 | 0.25 | 0.13 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 16.03 | 16.99 | 2.71 | 1 | 7.49 | 1 | 1.02 | 1.09 | 1.09 | 1.21 | 1.15 | 1.25 | NA | NA | NA | NA | NA | 1 | 0 | 0.94 | 0.03 | 0.94 | 0.03 | 1.03 | 0 | 0.96 | 0.02 | 0.99 | 0 | 0.96 | 0.01 |
19177 | libgromacs_mpi.so.7.0.0 - fft5d.cpp:947-949 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.43 | 0.38 | 0.39 | 0.34 | 0.29 | 0.25 | 0.21 | 7.57 | 3.53 | 1.92 | 0.94 | 0.43 | 0.89 | 0.44 | 7.57 | 3.52 | 1.84 | 0.85 | 0.39 | 0.2 | 0.1 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | NA | NA | 1 | NA | NA | 1 | 1 | 1.04 | 1.11 | 1.1 | 1.1 | 1.13 | NA | NA | NA | NA | NA | 1 | 0 | 1.08 | 0 | 1.03 | 0 | 1.11 | 0 | 1.21 | 0 | 1.18 | 0 | 1.18 | 0 |
18372 | libgromacs_mpi.so.7.0.0 - bonded.cpp:2066-2126 [...] | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*,... | Single | 0.33 | 0.32 | 0.3 | 0.29 | 0.28 | 0.25 | 0.23 | 5.8 | 3.54 | 2.09 | 1.2 | 0.72 | 0.56 | 0.41 | 5.8 | 2.96 | 1.43 | 0.73 | 0.38 | 0.2 | 0.1 | 1 | 2 | 4 | 8 | 16 | 23 | 42 | 42.93 | 53.52 | 3.63 | 1 | 1.19 | 1 | 1.2 | 1.46 | 1.67 | 1.95 | 2 | 2.56 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0.01 | 1.01 | 0 | 0.99 | 0 | 0.95 | 0.01 | 0.91 | 0.02 | 0.91 | 0.02 |
779 | 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 | 0.33 | 0.35 | 0.32 | 0.32 | 0.29 | 0.26 | 0.23 | 5.89 | 3.58 | 2.02 | 1.15 | 0.61 | 0.44 | 0.22 | 5.89 | 3.17 | 1.53 | 0.8 | 0.39 | 0.21 | 0.11 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 86.76 | 95.51 | 1 | 1 | 1 | 1 | 1.13 | 1.32 | 1.44 | 1.61 | 1.57 | 1.57 | NA | NA | NA | NA | NA | 1 | 0 | 0.93 | 0.02 | 0.96 | 0.01 | 0.92 | 0.03 | 0.94 | 0.02 | 0.88 | 0.03 | 0.84 | 0.04 |
16505 | 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 | 0.3 | 0.29 | 0.3 | 0.35 | 0.28 | 0.26 | 0.25 | 5.38 | 3.04 | 1.66 | 1.12 | 0.73 | 0.54 | 0.45 | 5.38 | 2.67 | 1.4 | 0.88 | 0.37 | 0.21 | 0.12 | 1 | 2 | 4 | 8 | 16 | 23 | 46 | 26.32 | 19.74 | 1.08 | 1.02 | 5.89 | 1 | 1.14 | 1.19 | 1.29 | 1.97 | 1.86 | 2.81 | NA | NA | NA | NA | NA | 1 | 0 | 1.01 | 0 | 0.96 | 0.01 | 0.76 | 0.08 | 0.91 | 0.03 | 0.8 | 0.05 | 0.7 | 0.07 |
783 | 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 | 0.3 | 0.3 | 0.32 | 0.29 | 0.25 | 0.21 | 0.19 | 5.35 | 3.13 | 1.99 | 1.05 | 0.66 | 0.48 | 0.37 | 5.35 | 2.72 | 1.5 | 0.72 | 0.34 | 0.17 | 0.09 | 1 | 2 | 4 | 8 | 16 | 24 | 42 | 87.9 | 95.76 | 1 | 1 | 1 | 1 | 1.15 | 1.33 | 1.46 | 1.94 | 2.09 | 2.85 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0 | 0.89 | 0.03 | 0.93 | 0.02 | 0.98 | 0 | 0.98 | 0 | 0.93 | 0.01 |
16486 | libgromacs_mpi.so.7.0.0 - lincs.cpp:798-810 [...] | .omp_outlined..36 | Single | 0.28 | 0.3 | 0.33 | 0.33 | 0.3 | 0.27 | 0.27 | 5.01 | 3.14 | 2.01 | 1.06 | 0.8 | 0.6 | 0.47 | 5.01 | 2.75 | 1.59 | 0.83 | 0.4 | 0.22 | 0.13 | 1 | 2 | 4 | 8 | 16 | 24 | 43 | 80.81 | 98.48 | 1 | 1 | 1 | 1 | 1.14 | 1.26 | 1.29 | 2 | 2.07 | 2.61 | NA | NA | NA | NA | NA | 1 | 0 | 0.91 | 0.03 | 0.79 | 0.07 | 0.75 | 0.08 | 0.78 | 0.07 | 0.71 | 0.08 | 0.6 | 0.11 |
3347 | libgromacs_mpi.so.7.0.0 - pairlist_simd_4xm.h:136-193 [...] | .omp_outlined..8 | Innermost | 0.27 | 0.27 | 0.25 | 0.25 | 0.2 | 0.17 | 0.16 | 4.72 | 2.55 | 1.23 | 0.75 | 0.34 | 0.24 | 0.17 | 4.72 | 2.48 | 1.2 | 0.63 | 0.27 | 0.14 | 0.07 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 69.18 | 62.59 | 1.03 | 1.03 | 1.08 | 1 | 1.03 | 1.03 | 1.19 | 1.26 | 1.33 | 1.7 | NA | NA | NA | NA | NA | 1 | 0 | 0.95 | 0.01 | 0.98 | 0 | 0.94 | 0.02 | 1.09 | 0 | 1.05 | 0 | 1.05 | 0 |
3334 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:152-3450 [...] | .omp_outlined..8 | InBetween | 0.27 | 0.32 | 0.32 | 0.35 | 0.41 | 0.4 | 0.36 | 4.88 | 3.1 | 1.7 | 1 | 0.66 | 0.5 | 0.3 | 4.88 | 2.9 | 1.54 | 0.88 | 0.55 | 0.32 | 0.17 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 7.89 | 23.4 | 23.33 | 1 | 1.42 | 1 | 1.07 | 1.1 | 1.14 | 1.2 | 1.16 | 1.36 | NA | NA | NA | NA | NA | 1 | 0 | 0.84 | 0.05 | 0.79 | 0.07 | 0.69 | 0.11 | 0.55 | 0.18 | 0.48 | 0.21 | 0.45 | 0.2 |
18842 | libgromacs_mpi.so.7.0.0 - pme_grid.cpp:303-309 [...] | copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int) | Innermost | 0.25 | 0.28 | 0.27 | 0.25 | 0.24 | 0.17 | 0.15 | 4.4 | 2.66 | 1.32 | 0.71 | 0.41 | 0.63 | 0.36 | 4.41 | 2.53 | 1.26 | 0.64 | 0.32 | 0.14 | 0.07 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 100 | 100 | 1 | 1 | 1 | 1 | 1.05 | 1.05 | 1.11 | 1.28 | 1.13 | 1.38 | NA | NA | NA | NA | NA | 1 | 0 | 0.87 | 0.04 | 0.88 | 0.03 | 0.86 | 0.03 | 0.86 | 0.03 | 0.98 | 0 | 0.98 | 0 |
3348 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:3407-3409 [...] | .omp_outlined..8 | Innermost | 0.21 | 0.2 | 0.2 | 0.19 | 0.08 | 0.09 | 0.04 | 3.69 | 2 | 1.03 | 0.55 | 0.25 | 0.19 | 0.09 | 3.69 | 1.85 | 0.96 | 0.48 | 0.1 | 0.07 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 32 | 0 | 12.5 | 1.17 | 1 | 8 | 1 | 1.08 | 1.07 | 1.15 | 2.5 | 1.9 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.96 | 0.01 | 0.96 | 0.01 | 2.31 | 0 | 1.65 | 0 | 2.88 | 0 |
19006 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:234-234 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Single | 0.21 | 0.21 | 0.2 | 0.19 | 0.18 | 0.16 | 0.13 | 3.75 | 1.97 | 1.05 | 0.54 | 0.33 | 0.58 | 0.3 | 3.75 | 1.95 | 0.97 | 0.49 | 0.25 | 0.13 | 0.06 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 80 | 97.5 | 1 | 1 | 1 | 1 | 1.01 | 1.08 | 1.1 | 1.32 | 1.16 | 1.25 | NA | NA | NA | NA | NA | 1 | 0 | 0.96 | 0.01 | 0.97 | 0.01 | 0.96 | 0.01 | 0.94 | 0.01 | 0.9 | 0.02 | 0.98 | 0 |
777 | libgromacs_mpi.so.7.0.0 - kernel_outer.h:353-648 [...] | nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*) | InBetween | 0.21 | 0.25 | 0.28 | 0.34 | 0.32 | 0.34 | 0.35 | 3.82 | 2.28 | 1.39 | 1.05 | 0.57 | 0.41 | 0.27 | 3.82 | 2.28 | 1.34 | 0.85 | 0.43 | 0.27 | 0.16 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 58.02 | 63.5 | 1.96 | 1 | 1.03 | 1 | 1 | 1.04 | 1.24 | 1.33 | 1.14 | 1.29 | NA | NA | NA | NA | NA | 1 | 0 | 0.84 | 0.04 | 0.71 | 0.08 | 0.56 | 0.15 | 0.56 | 0.14 | 0.44 | 0.19 | 0.37 | 0.22 |
16482 | libgromacs_mpi.so.7.0.0 - lincs.cpp:919-931 [...] | .omp_outlined..36 | Innermost | 0.19 | 0.19 | 0.19 | 0.23 | 0.18 | 0.19 | 0.17 | 3.4 | 1.91 | 1.2 | 0.78 | 0.49 | 0.42 | 0.33 | 3.4 | 1.79 | 0.92 | 0.58 | 0.25 | 0.15 | 0.08 | 1 | 2 | 4 | 8 | 16 | 24 | 45 | 75.64 | 92.23 | 1 | 1 | 1 | 1 | 1.07 | 1.32 | 1.34 | 1.96 | 2.1 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.95 | 0.01 | 0.92 | 0.01 | 0.73 | 0.06 | 0.85 | 0.03 | 0.71 | 0.06 | 0.66 | 0.06 |
16502 | 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>) | InBetween | 0.18 | 0.18 | 0.19 | 0.22 | 0.2 | 0.19 | 0.19 | 3.21 | 1.83 | 1.18 | 0.81 | 0.51 | 0.42 | 0.31 | 3.21 | 1.64 | 0.92 | 0.55 | 0.26 | 0.15 | 0.09 | 1 | 2 | 4 | 8 | 16 | 23 | 42 | 0 | 18.84 | 4.22 | 1 | 6.21 | 1 | 1.12 | 1.28 | 1.5 | 1.96 | 2 | 2.38 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0 | 0.87 | 0.02 | 0.73 | 0.06 | 0.77 | 0.05 | 0.67 | 0.06 | 0.56 | 0.08 |
19110 | libgromacs_mpi.so.7.0.0 - pme_spread.cpp:353-353 | .omp_outlined..2 | Innermost | 0.18 | 0.18 | 0.17 | 0.2 | 0.22 | 0.15 | 0.15 | 3.2 | 1.73 | 0.84 | 0.57 | 0.34 | 0.58 | 0.38 | 3.2 | 1.68 | 0.83 | 0.49 | 0.29 | 0.12 | 0.07 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 100 | 1 | 1 | 1 | 1 | 1.04 | 1.01 | 1.16 | 1.17 | 1.18 | 1.36 | NA | NA | NA | NA | NA | 1 | 0 | 0.95 | 0.01 | 0.96 | 0.01 | 0.82 | 0.04 | 0.69 | 0.07 | 0.83 | 0.02 | 0.71 | 0.04 |
780 | 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 | 0.17 | 0.15 | 0.15 | 0.14 | 0.15 | 0.12 | 0.12 | 3 | 1.37 | 0.9 | 0.55 | 0.94 | 0.6 | 0.41 | 3 | 1.34 | 0.71 | 0.35 | 0.2 | 0.1 | 0.06 | 1 | 2 | 4 | 8 | 8 | 10 | 18 | 97.1 | 98.68 | 1 | 1 | 1 | 1 | 1.02 | 1.27 | 1.57 | 2.35 | 1.94 | 2.16 | NA | NA | NA | NA | NA | 1 | 0 | 1.12 | 0 | 1.06 | 0 | 1.07 | 0 | 0.94 | 0.01 | 0.94 | 0.01 | 0.78 | 0.03 |
16485 | libgromacs_mpi.so.7.0.0 - lincs.cpp:1087-1089 [...] | .omp_outlined..36 | Innermost | 0.16 | 0.16 | 0.18 | 0.21 | 0.19 | 0.18 | 0.15 | 2.79 | 1.58 | 1.17 | 0.74 | 0.42 | 0.36 | 0.27 | 2.79 | 1.51 | 0.86 | 0.52 | 0.25 | 0.14 | 0.07 | 1 | 2 | 4 | 8 | 16 | 23 | 44 | 12.5 | 15.63 | 1.13 | 1 | 7.16 | 1 | 1.05 | 1.38 | 1.42 | 1.68 | 1.89 | 2.7 | NA | NA | NA | NA | NA | 1 | 0 | 0.92 | 0.01 | 0.81 | 0.03 | 0.67 | 0.07 | 0.7 | 0.06 | 0.62 | 0.07 | 0.62 | 0.06 |
1956 | libgromacs_mpi.so.7.0.0 - atomdata.cpp:226-233 | copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | Single | 0.14 | 0.17 | 0.2 | 0.27 | 0.27 | 0.25 | 0.23 | 2.51 | 1.58 | 1.05 | 0.71 | 0.45 | 0.34 | 0.19 | 2.51 | 1.56 | 0.97 | 0.67 | 0.37 | 0.2 | 0.11 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 0 | 13.89 | 1.85 | 1 | 7.11 | 1 | 1.01 | 1.08 | 1.06 | 1.25 | 1.31 | 1.36 | NA | NA | NA | NA | NA | 1 | 0 | 0.8 | 0.03 | 0.65 | 0.07 | 0.47 | 0.14 | 0.42 | 0.16 | 0.39 | 0.15 | 0.36 | 0.15 |
773 | 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 | 0.13 | 0.12 | 0.13 | 0.11 | 0.09 | 0.08 | 2.35 | 1.25 | 0.75 | 0.56 | 0.85 | 0.53 | 0.3 | 2.35 | 1.18 | 0.56 | 0.33 | 0.15 | 0.07 | 0.04 | 1 | 2 | 4 | 8 | 8 | 10 | 18 | 94.02 | 97.57 | 1 | 1 | 1 | 1 | 1.07 | 1.34 | 1.7 | 2.83 | 2.3 | 2.31 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 1.05 | 0 | 0.89 | 0.01 | 0.98 | 0 | 1.05 | 0 | 0.92 | 0.01 |
18441 | libgromacs_mpi.so.7.0.0 - functions.h:164-321 [...] | std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, flo... | Single | 0.12 | 0.13 | 0.13 | 0.1 | 0.1 | 0.09 | 0.07 | 2.19 | 1.33 | 0.89 | 0.38 | 0.27 | 0.22 | 0.15 | 2.19 | 1.17 | 0.63 | 0.25 | 0.13 | 0.07 | 0.03 | 1 | 2 | 4 | 8 | 15 | 23 | 39 | 46.99 | 23.19 | 1.59 | 1.53 | 6.01 | 1 | 1.14 | 1.41 | 1.52 | 1.93 | 2.2 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.94 | 0.01 | 0.87 | 0.02 | 1.09 | 0 | 1.05 | 0 | 0.98 | 0 | 1.14 | 0 |
2052 | libgromacs_mpi.so.7.0.0 - md_support.cpp:139-157 [...] | .omp_outlined.#0x867d00 | Innermost | 0.12 | 0.11 | 0.12 | 0.11 | 0.1 | 0.08 | 0.08 | 2.15 | 1.16 | 0.58 | 0.32 | 0.16 | 0.12 | 0.09 | 2.15 | 1.03 | 0.56 | 0.28 | 0.13 | 0.06 | 0.04 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 27.27 | 16.29 | 1.44 | 1 | 6.69 | 1 | 1.13 | 1.05 | 1.14 | 1.23 | 1.5 | 1.8 | NA | NA | NA | NA | NA | 1 | 0 | 1.04 | 0 | 0.96 | 0 | 0.96 | 0 | 1.03 | 0 | 1.12 | 0 | 0.84 | 0.01 |
18846 | 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 | 0.12 | 0.15 | 0.13 | 0.13 | 0.12 | 0.09 | 0.09 | 2.13 | 1.47 | 0.7 | 0.37 | 0.23 | 0.35 | 0.2 | 2.13 | 1.34 | 0.64 | 0.33 | 0.16 | 0.08 | 0.04 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 100 | 100 | 1 | 1 | 1 | 1 | 1.1 | 1.09 | 1.12 | 1.44 | 1.17 | 1.18 | NA | NA | NA | NA | NA | 1 | 0 | 0.79 | 0.03 | 0.83 | 0.02 | 0.81 | 0.03 | 0.83 | 0.02 | 0.83 | 0.02 | 0.83 | 0.02 |
2188 | libgromacs_mpi.so.7.0.0 - atomdata.cpp:1173-1179 [...] | .omp_outlined..25 | Innermost | 0.1 | 0.12 | 0.15 | 0.2 | 0.2 | 0.21 | 0.21 | 1.86 | 1.15 | 0.79 | 0.53 | 0.38 | 0.27 | 0.16 | 1.86 | 1.08 | 0.7 | 0.49 | 0.27 | 0.17 | 0.09 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 9.09 | 14.77 | 1.15 | 1 | 6.67 | 1 | 1.06 | 1.13 | 1.08 | 1.41 | 1.23 | 1.33 | NA | NA | NA | NA | NA | 1 | 0 | 0.86 | 0.02 | 0.66 | 0.05 | 0.47 | 0.11 | 0.43 | 0.11 | 0.34 | 0.14 | 0.32 | 0.14 |
18348 | libgromacs_mpi.so.7.0.0 - vec.h:335-443 [...] | dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*) | Single | 0.1 | 0.1 | 0.09 | 0.09 | 0.09 | 0.07 | 0.07 | 1.73 | 1.04 | 0.62 | 0.41 | 0.24 | 0.17 | 0.12 | 1.73 | 0.95 | 0.44 | 0.23 | 0.12 | 0.06 | 0.03 | 1 | 2 | 4 | 8 | 14 | 22 | 39 | 23.08 | 21.15 | 1.75 | 1.47 | 6.22 | 1 | 1.09 | 1.41 | 1.78 | 1.85 | 2.13 | 2.4 | NA | NA | NA | NA | NA | 1 | 0 | 0.91 | 0.01 | 0.98 | 0 | 0.94 | 0.01 | 0.9 | 0.01 | 0.9 | 0.01 | 0.9 | 0.01 |
18991 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:499-511 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Single | 0.09 | 0.09 | 0.08 | 0.07 | 0.08 | 0.06 | 0.06 | 1.68 | 0.81 | 0.45 | 0.22 | 0.14 | 0.23 | 0.18 | 1.68 | 0.79 | 0.39 | 0.19 | 0.11 | 0.05 | 0.03 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 95.56 | 100 | 1 | 1 | 1 | 1 | 1.03 | 1.15 | 1.16 | 1.27 | 1.15 | 1.64 | NA | NA | NA | NA | NA | 1 | 0 | 1.06 | 0 | 1.08 | 0 | 1.11 | 0 | 0.95 | 0 | 1.05 | 0 | 0.88 | 0.01 |
3346 | libgromacs_mpi.so.7.0.0 - pairlist_simd_4xm.h:204-258 [...] | .omp_outlined..8 | Innermost | 0.09 | 0.09 | 0.08 | 0.08 | 0.1 | 0.07 | 0.07 | 1.67 | 0.81 | 0.42 | 0.25 | 0.19 | 0.17 | 0.08 | 1.67 | 0.78 | 0.4 | 0.2 | 0.13 | 0.06 | 0.03 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 72.99 | 64.34 | 1.01 | 1.02 | 1.05 | 1 | 1.04 | 1.05 | 1.25 | 1.46 | 2.13 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1.07 | 0 | 1.04 | 0 | 1.04 | 0 | 0.8 | 0.02 | 0.87 | 0.01 | 0.87 | 0.01 |
16873 | libgromacs_mpi.so.7.0.0 - impl_arm_sve_util_float.h:218-230 [...] | .omp_outlined..19#0x889adc | Outermost | 0.08 | 0.07 | 0.07 | 0.07 | 0.09 | 0.06 | 0.07 | 1.36 | 0.63 | 0.44 | 0.23 | 0.22 | 0.1 | 0.07 | 1.36 | 0.61 | 0.35 | 0.17 | 0.12 | 0.05 | 0.03 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 91.17 | 91.33 | 1.17 | 1 | 1 | 1 | 1.03 | 1.26 | 1.35 | 1.83 | 1.67 | 1.75 | NA | NA | NA | NA | NA | 1 | 0 | 1.11 | 0 | 0.97 | 0 | 1 | 0 | 0.71 | 0.03 | 0.85 | 0.01 | 0.71 | 0.02 |
18992 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:98-522 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Outermost | 0.08 | 0.07 | 0.08 | 0.07 | 0.07 | 0.05 | 0.05 | 1.44 | 0.68 | 0.42 | 0.22 | 0.14 | 0.21 | 0.11 | 1.44 | 0.67 | 0.37 | 0.17 | 0.09 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 14.85 | 32.06 | 8.34 | 1 | 1.43 | 1 | 1.01 | 1.14 | 1.29 | 1.56 | 1.24 | 1.22 | NA | NA | NA | NA | NA | 1 | 0 | 1.07 | 0 | 0.97 | 0 | 1.06 | 0 | 1 | 0 | 1.13 | 0 | 1.13 | 0 |
16978 | libgromacs_mpi.so.7.0.0 - update.cpp:1638-1641 [...] | .omp_outlined..14 | Single | 0.08 | 0.07 | 0.07 | 0.07 | 0.06 | 0.06 | 0.05 | 1.41 | 0.63 | 0.37 | 0.2 | 0.13 | 0.11 | 0.06 | 1.41 | 0.61 | 0.34 | 0.17 | 0.08 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 47 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1.05 | 1.12 | 1.18 | 1.63 | 1.83 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1.16 | 0 | 1.04 | 0 | 1.04 | 0 | 1.1 | 0 | 1.1 | 0 | 1.1 | 0 |
16824 | libgromacs_mpi.so.7.0.0 - settle.cpp:418-674 [...] | void gmx::settleTemplateWrapper<gmx::SimdFloat, gmx::SimdFBool, 8, float const*>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, bool, float (*) [3], bool*) | Outermost | 0.07 | 0.06 | 0.07 | 0.06 | 0.04 | 0.05 | 0.04 | 1.3 | 0.6 | 0.34 | 0.18 | 0.09 | 0.11 | 0.06 | 1.3 | 0.58 | 0.31 | 0.14 | 0.06 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 47 | 83.22 | 96.03 | 1 | 1 | 1 | 1 | 1.03 | 1.1 | 1.29 | 1.5 | 2.2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1.12 | 0 | 1.05 | 0 | 1.16 | 0 | 1.35 | 0 | 1.02 | 0 | 1.02 | 0 |
16874 | libgromacs_mpi.so.7.0.0 - impl_arm_sve_util_float.h:218-218 | .omp_outlined..19#0x889adc | Innermost | 0.06 | 0.05 | 0.05 | 0.05 | 0.05 | 0.04 | 0.03 | 1.01 | 0.5 | 0.36 | 0.21 | 0.15 | 0.08 | 0.07 | 1.01 | 0.44 | 0.26 | 0.13 | 0.07 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 50 | 100 | 1 | 1 | 1 | 1 | 1.16 | 1.44 | 1.62 | 2.14 | 1.6 | 3.5 | NA | NA | NA | NA | NA | 1 | 0 | 1.15 | 0 | 0.97 | 0 | 0.97 | 0 | 0.9 | 0 | 1.05 | 0 | 0.79 | 0.01 |
2398 | libgromacs_mpi.so.7.0.0 - kernel_common.cpp:56-56 | clearForceBuffer(nbnxn_atomdata_t*, int) | Single | 0.06 | 0.07 | 0.08 | 0.11 | 0.11 | 0.1 | 0.13 | 1.01 | 0.68 | 0.45 | 0.33 | 0.17 | 0.16 | 0.13 | 1.01 | 0.66 | 0.38 | 0.27 | 0.14 | 0.08 | 0.06 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 0 | 100 | 1 | 1 | 1 | 1 | 1.05 | 1.18 | 1.22 | 1.21 | 1.45 | 1.63 | NA | NA | NA | NA | NA | 1 | 0 | 0.77 | 0.02 | 0.66 | 0.03 | 0.47 | 0.06 | 0.45 | 0.06 | 0.39 | 0.06 | 0.26 | 0.1 |
5055 | libgromacs_mpi.so.7.0.0 - threaded_force_buffer.cpp:200-202 [...] | .omp_outlined..17 | Innermost | 0.06 | 0.06 | 0.06 | 0.07 | 0.07 | 0.07 | 0.05 | 1.12 | 0.62 | 0.34 | 0.26 | 0.2 | 0.14 | 0.1 | 1.11 | 0.58 | 0.29 | 0.19 | 0.09 | 0.05 | 0.02 | 1 | 2 | 4 | 8 | 16 | 22 | 39 | 12.5 | 20.31 | 1 | 1 | 5.87 | 1 | 1.07 | 1.17 | 1.37 | 2.22 | 1.75 | 2.5 | NA | NA | NA | NA | NA | 1 | 0 | 0.96 | 0 | 0.96 | 0 | 0.73 | 0.02 | 0.77 | 0.02 | 0.69 | 0.02 | 0.87 | 0.01 |
18648 | libgromacs_mpi.so.7.0.0 - pairs.cpp:76-824 [...] | 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>, ... | Outermost | 0.06 | 0.05 | 0.06 | 0.05 | 0.05 | 0.04 | 0.04 | 1.13 | 0.59 | 0.41 | 0.22 | 0.16 | 0.1 | 0.08 | 1.13 | 0.5 | 0.29 | 0.14 | 0.06 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 14 | 22 | 33 | 20.31 | 21.29 | 1.35 | 1.24 | 6.5 | 1 | 1.18 | 1.46 | 1.57 | 2.29 | 2 | 2.67 | NA | NA | NA | NA | NA | 1 | 0 | 1.13 | 0 | 0.97 | 0 | 1.01 | 0 | 1.18 | 0 | 0.88 | 0 | 0.88 | 0 |
16862 | libgromacs_mpi.so.7.0.0 - vec.h:292-292 | setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*) | Single | 0.06 | 0.06 | 0.09 | 0.11 | 0.11 | 0.11 | 0.11 | 0.99 | 0.58 | 0.47 | 0.33 | 0.21 | 0.19 | 0.11 | 0.99 | 0.58 | 0.42 | 0.27 | 0.14 | 0.09 | 0.05 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 0 | 100 | 1 | 1 | 1 | 1 | 1 | 1.15 | 1.22 | 1.5 | 1.58 | 1.57 | NA | NA | NA | NA | NA | 1 | 0 | 0.85 | 0.01 | 0.59 | 0.04 | 0.46 | 0.06 | 0.44 | 0.06 | 0.34 | 0.07 | 0.31 | 0.08 |
19009 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:522-531 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Single | 0.06 | 0.06 | 0.05 | 0.05 | 0.05 | 0.04 | 0.04 | 1.12 | 0.55 | 0.28 | 0.16 | 0.09 | 0.16 | 0.1 | 1.13 | 0.52 | 0.26 | 0.13 | 0.07 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 95 | 95.63 | 1 | 1 | 1 | 1 | 1.08 | 1.12 | 1.23 | 1.29 | 1.23 | 1.67 | NA | NA | NA | NA | NA | 1 | 0 | 1.09 | 0 | 1.09 | 0 | 1.09 | 0 | 1.01 | 0 | 1.18 | 0 | 0.88 | 0 |
19008 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:534-543 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Single | 0.06 | 0.06 | 0.06 | 0.06 | 0.05 | 0.04 | 0.04 | 1.12 | 0.58 | 0.31 | 0.21 | 0.1 | 0.17 | 0.09 | 1.12 | 0.55 | 0.29 | 0.15 | 0.07 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 95 | 95.63 | 1 | 1 | 1 | 1 | 1.07 | 1.07 | 1.4 | 1.43 | 1.21 | 1.29 | NA | NA | NA | NA | NA | 1 | 0 | 1.02 | 0 | 0.97 | 0 | 0.93 | 0 | 1 | 0 | 1.17 | 0 | 0.88 | 0 |
18516 | libgromacs_mpi.so.7.0.0 - functions.h:164-164 [...] | 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) | Single | 0.06 | 0.06 | 0.05 | 0.05 | 0.05 | 0.04 | 0.04 | 1.03 | 0.68 | 0.35 | 0.21 | 0.12 | 0.12 | 0.08 | 1.03 | 0.56 | 0.24 | 0.13 | 0.07 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 14 | 22 | 35 | 37.84 | 24.83 | 1.45 | 1.3 | 5.35 | 1 | 1.21 | 1.46 | 1.62 | 1.5 | 2.4 | 2.67 | NA | NA | NA | NA | NA | 1 | 0 | 0.92 | 0 | 1.07 | 0 | 0.99 | 0 | 0.92 | 0 | 1.07 | 0 | 0.8 | 0.01 |
19005 | libgromacs_mpi.so.7.0.0 - pme_solve.cpp:555-561 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Single | 0.06 | 0.06 | 0.06 | 0.06 | 0.05 | 0.04 | 0.04 | 1.14 | 0.59 | 0.3 | 0.18 | 0.1 | 0.14 | 0.11 | 1.14 | 0.54 | 0.28 | 0.15 | 0.07 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 60 | 65 | 1 | 1 | 1 | 1 | 1.11 | 1.07 | 1.2 | 1.43 | 1.17 | 1.38 | NA | NA | NA | NA | NA | 1 | 0 | 1.06 | 0 | 1.02 | 0 | 0.95 | 0 | 1.02 | 0 | 1.19 | 0 | 0.89 | 0 |
16484 | libgromacs_mpi.so.7.0.0 - lincs.cpp:1085-1089 [...] | .omp_outlined..36 | Outermost | 0.05 | 0.05 | 0.05 | 0.06 | 0.06 | 0.05 | 0.04 | 0.82 | 0.53 | 0.36 | 0.21 | 0.18 | 0.12 | 0.07 | 0.82 | 0.47 | 0.25 | 0.15 | 0.08 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 23 | 41 | 0 | 23.75 | 1 | 1 | 4.9 | 1 | 1.13 | 1.44 | 1.4 | 2.25 | 2.4 | 2.33 | NA | NA | NA | NA | NA | 1 | 0 | 0.87 | 0.01 | 0.82 | 0.01 | 0.68 | 0.02 | 0.64 | 0.02 | 0.64 | 0.02 | 0.64 | 0.01 |
3349 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:3392-3396 [...] | .omp_outlined..8 | Innermost | 0.04 | 0.04 | 0.04 | 0.05 | 0.16 | 0.14 | 0.13 | 0.69 | 0.35 | 0.21 | 0.18 | 0.31 | 0.21 | 0.12 | 0.69 | 0.34 | 0.19 | 0.13 | 0.21 | 0.11 | 0.06 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 0 | 20.83 | 1.17 | 1 | 5.6 | 1 | 1.03 | 1.11 | 1.38 | 1.48 | 1.4 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 1.01 | 0 | 0.91 | 0 | 0.66 | 0.02 | 0.21 | 0.13 | 0.2 | 0.11 | 0.18 | 0.11 |
16779 | libgromacs_mpi.so.7.0.0 - settle.cpp:469-471 [...] | void gmx::settleTemplateWrapper<gmx::SimdFloat, gmx::SimdFBool, 8, float const*>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, bool, float (*) [3], bool*) | Innermost | 0.04 | 0.04 | 0.04 | 0.04 | 0.03 | 0.03 | 0.03 | 0.64 | 0.38 | 0.21 | 0.16 | 0.09 | 0.06 | 0.04 | 0.64 | 0.36 | 0.19 | 0.1 | 0.04 | 0.03 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 43 | 62.5 | 81.25 | 1.25 | 1 | 1.25 | 1 | 1.06 | 1.11 | 1.78 | 2.25 | 1.5 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.89 | 0 | 0.84 | 0.01 | 0.8 | 0.01 | 1 | 0 | 0.67 | 0.01 | 1 | 0 |
5131 | libgromacs_mpi.so.7.0.0 - stl_algobase.h:924-924 | gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies() | Innermost | 0.04 | 0.04 | 0.04 | 0.05 | 0.05 | 0.04 | 0.04 | 0.66 | 0.37 | 0.24 | 0.17 | 0.11 | 0.09 | 0.06 | 0.67 | 0.34 | 0.2 | 0.12 | 0.06 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 15 | 22 | 39 | 0 | 100 | 1 | 1 | 1 | 1 | 1.09 | 1.2 | 1.42 | 1.57 | 2.25 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0 | 0.84 | 0.01 | 0.7 | 0.02 | 0.7 | 0.02 | 0.7 | 0.01 | 0.52 | 0.02 |
18647 | libgromacs_mpi.so.7.0.0 - pairs.cpp:76-670 [...] | 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 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.51 | 0.22 | 0.16 | 0.12 | 0.08 | 0.07 | 0.04 | 0.51 | 0.22 | 0.11 | 0.06 | 0.03 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 20 | 33 | 13.21 | 19.1 | 1.98 | 1.73 | 6.64 | 1 | 1 | 1.45 | 2 | 2.67 | 2.33 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1.16 | 0 | 1.16 | 0 | 1.06 | 0 | 1.06 | 0 | 0.8 | 0 | 0.8 | 0 |
18451 | 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 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.5 | 0.33 | 0.15 | 0.13 | 0.05 | 0.07 | 0.03 | 0.5 | 0.26 | 0.11 | 0.06 | 0.03 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 15 | 22 | 35 | 25 | 21.25 | 1.6 | 1 | 6.2 | 1 | 1.32 | 1.36 | 2.17 | 1.67 | 3.5 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.96 | 0 | 1.14 | 0 | 1.04 | 0 | 1.04 | 0 | 0.78 | 0 | 0.78 | 0 |
3343 | libgromacs_mpi.so.7.0.0 - pairlist_simd_4xm.h:268-272 [...] | .omp_outlined..8 | InBetween | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.53 | 0.24 | 0.14 | 0.09 | 0.04 | 0.06 | 0.03 | 0.53 | 0.24 | 0.12 | 0.06 | 0.03 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 42 | 0 | 18.06 | 1 | 1 | 6.69 | 1 | 1 | 1.17 | 1.5 | 1.33 | 3 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 1.1 | 0 | 1.1 | 0 | 1.1 | 0 | 1.1 | 0 | 0.83 | 0 | 0.83 | 0 |
3330 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:607-1420 [...] | .omp_outlined..8 | InBetween | 0.03 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.58 | 0.33 | 0.2 | 0.1 | 0.06 | 0.04 | 0.03 | 0.58 | 0.31 | 0.15 | 0.07 | 0.03 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 39 | 0 | 15.63 | 1 | 1 | 7.16 | 1 | 1.06 | 1.33 | 1.43 | 2 | 2 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.94 | 0 | 0.97 | 0 | 1.04 | 0 | 1.21 | 0 | 0.91 | 0 | 0.91 | 0 |
1279 | libgromacs_mpi.so.7.0.0 - kernel_prune.cpp:76-176 [...] | nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Outermost | 0.03 | 0.03 | 0.04 | 0.04 | 0.05 | 0.05 | 0.05 | 0.6 | 0.27 | 0.19 | 0.17 | 0.09 | 0.09 | 0.06 | 0.6 | 0.26 | 0.17 | 0.11 | 0.07 | 0.04 | 0.02 | 1 | 2 | 4 | 8 | 16 | 24 | 48 | 32.8 | 41.54 | 1.55 | 1 | 1.44 | 1 | 1.04 | 1.12 | 1.55 | 1.29 | 1.8 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1.15 | 0 | 0.88 | 0 | 0.68 | 0.01 | 0.54 | 0.02 | 0.47 | 0.03 | 0.47 | 0.03 |
15830 | libgromacs_mpi.so.7.0.0 - calcvir.cpp:61-67 [...] | calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3]) [clone .1] [clone .extracted] | Single | 0.03 | 0.04 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.52 | 0.38 | 0.14 | 0.1 | 0.08 | 0.05 | 0.04 | 0.52 | 0.33 | 0.13 | 0.07 | 0.04 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 44 | 0 | 12.95 | 1 | 1 | 8 | 1 | 1.19 | 1.08 | 1.43 | 2.67 | 1.67 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.79 | 0.01 | 1 | 0 | 0.93 | 0 | 0.81 | 0.01 | 0.81 | 0 | 0.81 | 0 |
18996 | 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 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.46 | 0.22 | 0.1 | 0.07 | 0.04 | 0.08 | 0.05 | 0.46 | 0.2 | 0.09 | 0.05 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 80 | 97.5 | 1 | 1 | 1 | 1 | 1.16 | 1.11 | 1.4 | 1.33 | 1.33 | 1.67 | NA | NA | NA | NA | NA | 1 | 0 | 1.15 | 0 | 1.28 | 0 | 1.15 | 0 | 0.96 | 0 | 1.44 | 0 | 0.72 | 0.01 |
18374 | libgromacs_mpi.so.7.0.0 - bonded.cpp:2179-2256 [...] | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*... | Outermost | 0.03 | 0.03 | 0.03 | 0.02 | 0.03 | 0.03 | 0.02 | 0.55 | 0.26 | 0.21 | 0.1 | 0.2 | 0.11 | 0.06 | 0.56 | 0.24 | 0.15 | 0.06 | 0.04 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 7 | 9 | 15 | 48.08 | 55.63 | 1.68 | 1 | 1.33 | 1 | 1.08 | 1.4 | 1.67 | 2.22 | 1.57 | 1.5 | NA | NA | NA | NA | NA | 1 | 0 | 1.17 | 0 | 0.93 | 0 | 1.17 | 0 | 0.88 | 0 | 0.88 | 0 | 0.88 | 0 |
4263 | libgromacs_mpi.so.7.0.0 - localtopology.cpp:505-513 [...] | int assignInteractionsForAtom<true>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float> const>, Int... | Innermost | 0.02 | 0 | 0 | 0 | 0 | 0 | 0 | 0.36 | | | | | | | 0.36 | | | | | | | 1 | | | | | | | 61.9 | 76.64 | 1 | 1 | 1.38 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | 1 | 0 | | | | | | | | | | | | |
15821 | libgromacs_mpi.so.7.0.0 - pme_grid.cpp:537-539 | .omp_outlined..3#0x923ef8 | Innermost | 0.02 | 0.03 | 0.02 | 0.02 | 0.03 | 0.02 | 0.01 | 0.28 | 0.29 | 0.14 | 0.1 | 0.06 | 0.07 | 0.05 | 0.28 | 0.27 | 0.11 | 0.06 | 0.04 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 8 | 16 | 100 | 100 | 1 | 1 | 1 | 1 | 1.12 | 1.27 | 1.67 | 2 | 1.4 | 1.67 | NA | NA | NA | NA | NA | 1 | 0 | 0.52 | 0.01 | 0.64 | 0.01 | 0.58 | 0.01 | 0.44 | 0.02 | 0.88 | 0 | 0.44 | 0.01 |
16900 | libgromacs_mpi.so.7.0.0 - sim_util.cpp:150-152 [...] | .omp_outlined..19 | Single | 0.02 | 0.01 | 0.01 | 0.02 | 0.02 | 0.02 | 0.02 | 0.28 | 0.13 | 0.1 | 0.05 | 0.08 | 0.04 | 0.04 | 0.28 | 0.12 | 0.07 | 0.04 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 45 | 11.11 | 19.44 | 1.33 | 1.14 | 5.57 | 1 | 1.08 | 1.43 | 1.25 | 2.67 | 2 | 4 | NA | NA | NA | NA | NA | 1 | 0 | 1.17 | 0 | 1 | 0 | 0.88 | 0 | 0.58 | 0.01 | 0.88 | 0 | 0.44 | 0.01 |
4252 | libgromacs_mpi.so.7.0.0 - localtopology.cpp:748-750 [...] | 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:... | Innermost | 0.02 | 0 | 0 | 0 | 0 | 0 | 0 | 0.3 | | | | | | | 0.3 | | | | | | | 1 | | | | | | | 0 | 23.03 | 1 | 1 | 5.5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | 1 | 0 | | | | | | | | | | | | |
781 | 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 | 0.01 | 0.02 | 0.02 | 0.34 | 0.2 | 0.14 | 0.08 | 0.12 | 0.08 | 0.06 | 0.34 | 0.19 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 6 | 9 | 15 | 94.53 | 97.74 | 1 | 1 | 1 | 1 | 1.05 | 1.56 | 2 | 2.4 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.89 | 0 | 0.94 | 0 | 1.06 | 0 | 1.06 | 0 | 1.06 | 0 | 0.53 | 0.01 |
16876 | libgromacs_mpi.so.7.0.0 - update.cpp:361-387 [...] | .omp_outlined..19#0x889adc | Single | 0.02 | 0.02 | 0.02 | 0.02 | 0.03 | 0.02 | 0.02 | 0.4 | 0.24 | 0.13 | 0.11 | 0.05 | 0.04 | 0.02 | 0.39 | 0.21 | 0.12 | 0.06 | 0.04 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 42 | 78.57 | 83.41 | 1 | 1 | 1 | 1 | 1.2 | 1.08 | 1.83 | 1.25 | 1.33 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.93 | 0 | 0.81 | 0 | 0.81 | 0 | 0.61 | 0.01 | 0.61 | 0.01 | 0.61 | 0.01 |
16783 | libgromacs_mpi.so.7.0.0 - settle.cpp:601-604 [...] | void gmx::settleTemplateWrapper<gmx::SimdFloat, gmx::SimdFBool, 8, float const*>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, bool, float (*) [3], bool*) | Innermost | 0.02 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.4 | 0.31 | 0.19 | 0.1 | 0.05 | 0.04 | 0.03 | 0.4 | 0.29 | 0.15 | 0.06 | 0.03 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 43 | 77.78 | 83.33 | 1.2 | 1 | 1.2 | 1 | 1.07 | 1.27 | 1.67 | 1.67 | 2 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.69 | 0.01 | 0.67 | 0.01 | 0.83 | 0 | 0.83 | 0 | 0.63 | 0.01 | 0.63 | 0.01 |
18852 | libgromacs_mpi.so.7.0.0 - pme_grid.cpp:440-442 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Single | 0.02 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 0.01 | 0.3 | 0.18 | 0.12 | 0.06 | 0.03 | 0.04 | 0.04 | 0.3 | 0.15 | 0.09 | 0.03 | 0.01 | 0.01 | 0 | 1 | 2 | 4 | 8 | 16 | 8 | 15 | 100 | 100 | 1 | 1 | 1 | 1 | 1.2 | 1.33 | 2 | 3 | 1.33 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.83 | 0 | 1.25 | 0 | 1.88 | 0 | 0.94 | 0 | 1 | 0 |
3306 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:244-3490 [...] | .omp_outlined..8 | InBetween | 0.02 | 0.02 | 0.03 | 0.02 | 0.04 | 0.03 | 0.03 | 0.29 | 0.2 | 0.16 | 0.07 | 0.09 | 0.07 | 0.04 | 0.29 | 0.18 | 0.13 | 0.05 | 0.05 | 0.03 | 0.01 | 1 | 2 | 4 | 8 | 16 | 23 | 47 | 22.27 | 35.22 | 3.87 | 1 | 1.33 | 1 | 1.11 | 1.23 | 1.4 | 1.8 | 1.75 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.81 | 0 | 0.56 | 0.01 | 0.72 | 0.01 | 0.36 | 0.03 | 0.3 | 0.02 | 0.45 | 0.02 |
4247 | libgromacs_mpi.so.7.0.0 - localtopology.cpp:737-787 [...] | void make_exclusions_zone<true>(gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef<MolblockIndices const>, std::vector<gmx_moltype_t, std::allocator<gmx_moltype_t> > const&, gmx:... | InBetween | 0.01 | 0 | 0 | 0 | 0 | 0 | 0 | 0.1 | | | | | | | 0.1 | | | | | | | 1 | | | | | | | 0 | 21.2 | 1 | 1 | 5.75 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | 1 | 0 | | | | | | | | | | | | |
5052 | libgromacs_mpi.so.7.0.0 - threaded_force_buffer.cpp:171-211 [...] | .omp_outlined..17 | Outermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.1 | 0.06 | 0.04 | 0.05 | 0.03 | 0.03 | 0.03 | 0.1 | 0.06 | 0.03 | 0.03 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 12 | 21 | 35 | 16.67 | 18.75 | 6 | 1 | 8 | 1 | 1.2 | 1.33 | 1.67 | 1.5 | 3 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.83 | 0 | 0.83 | 0 | 0.42 | 0.01 | 0.63 | 0 | 0.31 | 0.01 | 0.16 | 0.01 |
18993 | 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 | 0.12 | 0.05 | 0.05 | 0.03 | 0.05 | 0.02 | 0.19 | 0.11 | 0.05 | 0.02 | 0.01 | 0.01 | 0 | 1 | 2 | 4 | 8 | 16 | 8 | 13 | 81.82 | 84.09 | 1 | 1 | 1 | 1 | 1.09 | 1 | 2.5 | 3 | 1.67 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.86 | 0 | 0.95 | 0 | 1.19 | 0 | 1.19 | 0 | 0.59 | 0 | 1 | 0 |
3367 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:607-1420 [...] | .omp_outlined..8 | InBetween | 0.01 | 0.01 | 0.02 | 0.02 | 0.01 | 0.02 | 0.02 | 0.11 | 0.08 | 0.09 | 0.09 | 0.03 | 0.05 | 0.03 | 0.11 | 0.09 | 0.08 | 0.06 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 40 | 0 | 14.58 | 1 | 1 | 7.53 | 1 | 1 | 1.13 | 1.5 | 1.5 | 2.5 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.61 | 0 | 0.34 | 0.01 | 0.23 | 0.02 | 0.34 | 0.01 | 0.34 | 0.01 | 0.17 | 0.02 |
18649 | libgromacs_mpi.so.7.0.0 - pbc_simd.h:119-121 [...] | void do_pairs_simple<gmx::SimdFloat, 8, float const*>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float const*, gmx::ArrayRef<float>, float) | Innermost | 0.01 | 0.02 | 0.01 | 0.01 | 0.02 | 0.01 | 0.01 | 0.21 | 0.22 | 0.1 | 0.05 | 0.05 | 0.03 | 0.02 | 0.21 | 0.15 | 0.06 | 0.03 | 0.02 | 0.01 | 0 | 1 | 2 | 4 | 8 | 14 | 18 | 24 | 66.67 | 75 | 1.67 | 1 | 1.43 | 1 | 1.47 | 1.67 | 1.67 | 2.5 | 3 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.7 | 0.01 | 0.88 | 0 | 0.88 | 0 | 0.66 | 0.01 | 0.66 | 0 | 1 | 0 |
3308 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:1991-1995 [...] | .omp_outlined..8 | Innermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.23 | 0.12 | 0.06 | 0.04 | 0.02 | 0.03 | 0.01 | 0.23 | 0.12 | 0.05 | 0.03 | 0.01 | 0 | 0 | 1 | 2 | 4 | 8 | 15 | 20 | 24 | 0 | 21.88 | 1 | 1 | 4.92 | 1 | 1 | 1.2 | 1.33 | 2 | 3 | 1 | NA | NA | NA | NA | NA | 1 | 0 | 0.96 | 0 | 1.15 | 0 | 0.96 | 0 | 1.44 | 0 | 1 | 0 | 1 | 0 |
3353 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:281-282 [...] | .omp_outlined..8 | Innermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.02 | 0.02 | 0.01 | 0.15 | 0.08 | 0.06 | 0.03 | 0.04 | 0.04 | 0.02 | 0.15 | 0.07 | 0.06 | 0.02 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 23 | 38 | 0 | 12.5 | 1.2 | 1 | 8 | 1 | 1.14 | 1 | 1.5 | 2 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1.07 | 0 | 0.63 | 0 | 0.94 | 0 | 0.47 | 0.01 | 0.47 | 0.01 | 0.23 | 0.01 |
3309 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:1981-1985 [...] | .omp_outlined..8 | Innermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.16 | 0.11 | 0.07 | 0.04 | 0.02 | 0.03 | 0.01 | 0.16 | 0.1 | 0.05 | 0.03 | 0.01 | 0.01 | 0 | 1 | 2 | 4 | 8 | 15 | 17 | 33 | 0 | 21.88 | 1 | 1 | 4.92 | 1 | 1.1 | 1.4 | 1.33 | 2 | 3 | 1 | NA | NA | NA | NA | NA | 1 | 0 | 0.8 | 0 | 0.8 | 0 | 0.67 | 0 | 1 | 0 | 0.5 | 0.01 | 1 | 0 |
18859 | libgromacs_mpi.so.7.0.0 - pme_grid.cpp:502-504 | unwrap_periodic_pmegrid(gmx_pme_t*, float*) | Single | 0.01 | 0 | 0 | 0 | 0 | 0 | 0 | 0.09 | | | | | | | 0.09 | | | | | | | 1 | | | | | | | 100 | 100 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | 1 | 0 | | | | | | | | | | | | |
18450 | libgromacs_mpi.so.7.0.0 - bonded.cpp:1913-2011 [...] | std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, floa... | Outermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.24 | 0.13 | 0.06 | 0.05 | 0.04 | 0.03 | 0.03 | 0.24 | 0.11 | 0.05 | 0.02 | 0.01 | 0.01 | 0 | 1 | 2 | 4 | 8 | 12 | 18 | 21 | 4 | 22.5 | 3.86 | 1 | 5.54 | 1 | 1.18 | 1.5 | 2.5 | 2 | 3 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 1.09 | 0 | 1.2 | 0 | 1.5 | 0 | 1.5 | 0 | 0.75 | 0 | 1 | 0 |
4260 | libgromacs_mpi.so.7.0.0 - localtopology.cpp:416-576 [...] | int assignInteractionsForAtom<true>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float> const>, Int... | Outermost | 0.01 | 0 | 0 | 0 | 0 | 0 | 0 | 0.15 | | | | | | | 0.15 | | | | | | | 1 | | | | | | | 0 | 19.74 | 9.75 | 1 | 6.37 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | 1 | 0 | | | | | | | | | | | | |
3354 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:272-276 [...] | .omp_outlined..8 | Innermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.02 | 0.02 | 0.02 | 0.12 | 0.08 | 0.08 | 0.04 | 0.04 | 0.04 | 0.02 | 0.12 | 0.08 | 0.05 | 0.03 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 23 | 44 | 0 | 12.5 | 1.25 | 1 | 8 | 1 | 1.14 | 1.6 | 1.33 | 2 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.75 | 0 | 0.6 | 0 | 0.5 | 0.01 | 0.38 | 0.01 | 0.38 | 0.01 | 0.19 | 0.02 |
18377 | libgromacs_mpi.so.7.0.0 - functions.h:0-0 [...] | float (anonymous namespace)::idihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef<float const>, t_fcdata*, t_disresdata*, t_oriresdata*, in... | Single | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.21 | 0.12 | 0.07 | 0.05 | 0.07 | 0.04 | 0.04 | 0.21 | 0.11 | 0.06 | 0.03 | 0.01 | 0.01 | 0 | 1 | 2 | 4 | 8 | 7 | 9 | 15 | 10 | 19.58 | 2.69 | 1 | 7.07 | 1 | 1.09 | 1.4 | 1.67 | 2.33 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.95 | 0 | 0.88 | 0 | 0.88 | 0 | 1.31 | 0 | 0.66 | 0 | 1 | 0 |
3305 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:244-3252 [...] | .omp_outlined..8 | InBetween | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.02 | 0.01 | 0.15 | 0.09 | 0.08 | 0.04 | 0.06 | 0.05 | 0.03 | 0.15 | 0.09 | 0.07 | 0.03 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 14 | 24 | 35 | 10 | 16.25 | 1.55 | 1 | 7.53 | 1 | 1 | 1.33 | 1.33 | 3 | 2.5 | 3 | NA | NA | NA | NA | NA | 1 | 0 | 0.83 | 0 | 0.54 | 0 | 0.63 | 0 | 0.47 | 0.01 | 0.47 | 0.01 | 0.23 | 0.01 |
16780 | libgromacs_mpi.so.7.0.0 - settle.cpp:474-476 [...] | void gmx::settleTemplateWrapper<gmx::SimdFloat, gmx::SimdFBool, 8, float const*>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, bool, float (*) [3], bool*) | Innermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.26 | 0.15 | 0.08 | 0.04 | 0.03 | 0.02 | 0.02 | 0.26 | 0.12 | 0.06 | 0.02 | 0.02 | 0.01 | 0 | 1 | 2 | 4 | 6 | 14 | 20 | 29 | 66.67 | 75 | 1.67 | 1 | 1.43 | 1 | 1.25 | 1.33 | 2 | 1.5 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 1.08 | 0 | 1.08 | 0 | 1.63 | 0 | 0.81 | 0 | 0.81 | 0 | 1 | 0 |
18847 | libgromacs_mpi.so.7.0.0 - pme_grid.cpp:395-404 | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Outermost | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.15 | 0.09 | 0.05 | 0.03 | 0.02 | 0.03 | 0.02 | 0.15 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 0 | 1 | 2 | 4 | 8 | 12 | 8 | 12 | 5.59 | 22.09 | 2.14 | 1 | 8 | 1 | 1.13 | 1.25 | 1.5 | 2 | 1.5 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.83 | 0 | 0.94 | 0 | 0.94 | 0 | 0.94 | 0 | 0.47 | 0.01 | 1 | 0 |
16476 | libgromacs_mpi.so.7.0.0 - lincs.cpp:1215-1223 | .omp_outlined..36 | Single | 0.01 | 0.01 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 0.2 | 0.15 | 0.1 | 0.07 | 0.04 | 0.04 | 0.04 | 0.2 | 0.12 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 14 | 18 | 33 | 4.55 | 13.64 | 1.12 | 1 | 8 | 1 | 1.25 | 1.11 | 1.75 | 2 | 2 | 4 | NA | NA | NA | NA | NA | 1 | 0 | 0.83 | 0 | 0.56 | 0.01 | 0.63 | 0.01 | 0.63 | 0 | 0.63 | 0 | 0.31 | 0.01 |
2346 | 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 .23] [clone .extracted] | Single | 0.01 | 0.01 | 0.01 | 0.02 | 0.02 | 0.02 | 0.02 | 0.16 | 0.14 | 0.09 | 0.06 | 0.04 | 0.05 | 0.04 | 0.16 | 0.12 | 0.06 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 23 | 42 | 0 | 25 | 1 | 1 | 4 | 1 | 1.27 | 1.5 | 1.5 | 2 | 2.5 | 4 | NA | NA | NA | NA | NA | 1 | 0 | 0.67 | 0 | 0.67 | 0 | 0.5 | 0.01 | 0.5 | 0.01 | 0.5 | 0.01 | 0.25 | 0.01 |
2049 | libgromacs_mpi.so.7.0.0 - mdatoms.cpp:327-497 [...] | .omp_outlined.#0x869790 | InBetween | 0.01 | 0.01 | 0.02 | 0.02 | 0.02 | 0.02 | 0.04 | 0.11 | 0.1 | 0.09 | 0.09 | 0.05 | 0.04 | 0.04 | 0.11 | 0.09 | 0.07 | 0.05 | 0.03 | 0.02 | 0.02 | 1 | 2 | 4 | 8 | 16 | 23 | 47 | 25.93 | 20.6 | 2.87 | 1 | 7.61 | 1 | 1.11 | 1.29 | 1.8 | 1.67 | 2 | 2 | NA | NA | NA | NA | NA | 1 | 0 | 0.61 | 0 | 0.39 | 0.01 | 0.27 | 0.01 | 0.23 | 0.02 | 0.17 | 0.02 | 0.09 | 0.04 |
3333 | libgromacs_mpi.so.7.0.0 - pairlist.cpp:3271-3340 [...] | .omp_outlined..8 | Innermost | 0.01 | 0.01 | 0.02 | 0.02 | 0.03 | 0.03 | 0.03 | 0.24 | 0.17 | 0.11 | 0.05 | 0.06 | 0.05 | 0.05 | 0.24 | 0.13 | 0.09 | 0.04 | 0.04 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 24 | 47 | 0 | 13.39 | 2.25 | 1 | 7.81 | 1 | 1.31 | 1.22 | 1.25 | 1.5 | 1.67 | 2.5 | NA | NA | NA | NA | NA | 1 | 0 | 0.92 | 0 | 0.67 | 0.01 | 0.75 | 0.01 | 0.38 | 0.02 | 0.38 | 0.02 | 0.38 | 0.02 |
4137 | libgromacs_mpi.so.7.0.0 - domdec_specatomcomm.cpp:225-227 [...] | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], float (*) [3], float (*) [3], bool) | Innermost | 0 | 0 | 0.02 | 0.04 | 0.04 | 0.04 | 0.04 | | | 0.13 | 0.15 | 0.13 | 0.09 | 0.06 | | | 0.09 | 0.1 | 0.05 | 0.03 | 0.02 | | | 3 | 7 | 15 | 23 | 46 | 0 | 14.29 | 1.15 | 1 | 8 | 0 | 0 | 1.18 | 1.36 | 2.17 | 2.25 | 2 | NA | NA | NA | NA | NA | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
2025 | libgromacs_mpi.so.7.0.0 - pme_redistribute.cpp:96-103 | .omp_outlined.#0x92c348 | Single | 0 | 0.18 | 0.17 | 0.17 | 0.15 | 0.13 | 0.11 | | 1.72 | 0.95 | 0.51 | 0.3 | 0.53 | 0.28 | | 1.67 | 0.82 | 0.42 | 0.2 | 0.11 | 0.05 | | 2 | 4 | 8 | 16 | 8 | 16 | 33.33 | 20.83 | 2.38 | 1 | 7.24 | 0 | 1.03 | 1.16 | 1.21 | 1.5 | 1.26 | 1.4 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4253 | libgromacs_mpi.so.7.0.0 - localtopology.cpp:737-787 [...] | 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 | 0.01 | 0.01 | | 0.08 | 0.04 | 0.04 | 0.04 | 0.02 | 0.02 | | 0.07 | 0.04 | 0.02 | 0.01 | 0.01 | 0.01 | | 2 | 4 | 8 | 12 | 24 | 42 | 0 | 20.83 | 1 | 1 | 5.67 | 0 | 1.14 | 1 | 2 | 2 | 2 | 2 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4130 | libgromacs_mpi.so.7.0.0 - domdec_specatomcomm.cpp:314-316 [...] | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], float (*) [3], float (*) [3], bool) | Innermost | 0 | 0.02 | 0 | 0 | 0 | 0 | 0 | | 0.26 | | | | | | | 0.21 | | | | | | | 2 | | | | | | 0 | 14.29 | 1.15 | 1 | 8 | 0 | 1.24 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | | | 1 | 0 | | | | | | | | | | |
4279 | libgromacs_mpi.so.7.0.0 - ga2la.h:112-114 [...] | int assignInteractionsForAtom<false>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float> const>, In... | InBetween | 0 | 0.03 | 0.03 | 0.04 | 0.04 | 0.03 | 0.04 | | 0.31 | 0.18 | 0.17 | 0.11 | 0.09 | 0.06 | | 0.25 | 0.15 | 0.1 | 0.05 | 0.03 | 0.02 | | 2 | 4 | 8 | 16 | 23 | 39 | 3.17 | 17.26 | 5.31 | 1.61 | 6.8 | 0 | 1.24 | 1.2 | 1.7 | 2.2 | 2.25 | 2 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
19168 | libgromacs_mpi.so.7.0.0 - fft5d.cpp:818-820 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0 | 0.4 | 0.47 | 0.43 | 0.3 | 0.33 | 0.2 | | 3.94 | 2.38 | 1.16 | 0.48 | 1.16 | 0.44 | | 3.65 | 2.23 | 1.09 | 0.4 | 0.27 | 0.09 | | 2 | 4 | 8 | 16 | 8 | 16 | NA | NA | 1 | NA | NA | 0 | 1.08 | 1.07 | 1.06 | 1.2 | 1.1 | 1.22 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4395 | libgromacs_mpi.so.7.0.0 - hashedmap.h:292-293 | 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 | | | | | | 17 | 23 | 0 | 25 | 1 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | NA | NA | NA | NA | NA | | | | | | | | | | | 1 | 0 | 1 | 0 |
3886 | 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*) | Single | 0 | 0.01 | 0.03 | 0.05 | 0.06 | 0.08 | 0.08 | | 0.16 | 0.19 | 0.16 | 0.13 | 0.14 | 0.11 | | 0.08 | 0.13 | 0.12 | 0.08 | 0.06 | 0.04 | | 1 | 3 | 7 | 15 | 23 | 47 | NA | NA | 1 | NA | NA | 0 | 1 | 1.12 | 1.14 | 1.63 | 1.75 | 2.2 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
18975 | 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 | 0.13 | 0.13 | 0.14 | 0.09 | 0.11 | 0.09 | | 1.22 | 0.63 | 0.39 | 0.18 | 0.43 | 0.21 | | 1.19 | 0.6 | 0.35 | 0.12 | 0.09 | 0.04 | | 2 | 4 | 8 | 16 | 8 | 16 | 0 | 14.29 | 2.29 | 1 | 7.11 | 0 | 1.03 | 1.05 | 1.11 | 1.5 | 1.19 | 1.31 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4141 | libgromacs_mpi.so.7.0.0 - domdec_specatomcomm.cpp:225-227 [...] | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], float (*) [3], float (*) [3], bool) | Innermost | 0 | 0 | 0.02 | 0.04 | 0.04 | 0.04 | 0.05 | | | 0.15 | 0.13 | 0.12 | 0.08 | 0.09 | | | 0.1 | 0.09 | 0.05 | 0.03 | 0.02 | | | 3 | 7 | 15 | 23 | 47 | 0 | 14.29 | 1.15 | 1 | 8 | 0 | 0 | 1.15 | 1.18 | 2.4 | 2 | 3 | NA | NA | NA | NA | NA | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
18960 | 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 | 0.09 | 0.08 | | | | | | 0.14 | 0.09 | | | | | | 0.07 | 0.04 | | | | | | 24 | 48 | 12.5 | 20.31 | 1.12 | 1.29 | 5.76 | 0 | 0 | 0 | 0 | 0 | 1.56 | 1.8 | NA | NA | NA | NA | NA | | | | | | | | | | | 1 | 0 | 1 | 0 |
3900 | libgromacs_mpi.so.7.0.0 - domdec.cpp:428-432 [...] | dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*) | Single | 0 | 0.03 | 0.06 | 0.11 | 0.16 | 0.14 | 0.16 | | 0.3 | 0.31 | 0.36 | 0.29 | 0.21 | 0.14 | | 0.26 | 0.27 | 0.27 | 0.22 | 0.12 | 0.07 | | 2 | 4 | 8 | 16 | 24 | 48 | 11.11 | 15.28 | 1.12 | 1 | 7.24 | 0 | 1.15 | 1.15 | 1.33 | 1.32 | 1.4 | 1.4 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
3893 | 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*) | Single | 0 | 0.01 | 0.01 | 0.01 | 0.02 | 0.02 | 0.02 | | 0.13 | 0.22 | 0.22 | 0.11 | 0.08 | 0.09 | | 0.06 | 0.06 | 0.03 | 0.02 | 0.02 | 0.01 | | 1 | 1 | 1 | 7 | 10 | 13 | 0 | 14.29 | 1.22 | 1 | 8 | 0 | 1 | 1 | 1 | 1.83 | 1.6 | 2.25 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4258 | libgromacs_mpi.so.7.0.0 - localtopology.cpp:748-761 [...] | 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 | 0.02 | 0.02 | 0.02 | 0.02 | 0.01 | 0.01 | | 0.15 | 0.11 | 0.06 | 0.05 | 0.03 | 0.02 | | 0.15 | 0.08 | 0.04 | 0.03 | 0.01 | 0 | | 2 | 4 | 8 | 16 | 21 | 29 | 0 | 21.25 | 1 | 1 | 5.69 | 0 | 1 | 1.38 | 1.5 | 1.67 | 3 | 2 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4282 | libgromacs_mpi.so.7.0.0 - localtopology.cpp:505-530 [...] | 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 | 0.01 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | | 0.15 | 0.09 | 0.06 | 0.06 | 0.05 | 0.04 | | 0.1 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | | 2 | 4 | 8 | 15 | 20 | 36 | 0 | 12.5 | 1 | 1 | 8 | 0 | 1.5 | 1.29 | 1.5 | 3 | 2.5 | 4 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
18969 | 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 | 0.08 | 0.1 | | | | | | 0.3 | 0.24 | | | | | | 0.06 | 0.05 | | | | | | 8 | 16 | 0 | 13.98 | 1.8 | 1 | 7.38 | 0 | 0 | 0 | 0 | 0 | 1.2 | 1.33 | NA | NA | NA | NA | NA | | | | | | | | | | | 1 | 0 | 1 | 0 |
18970 | libgromacs_mpi.so.7.0.0 - pme_redistribute.cpp:431-444 [...] | dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef<gmx::BasicVector<float> >, bool) | Single | 0 | 0.11 | 0.1 | 0.13 | 0.15 | 0 | 0 | | 1.17 | 0.58 | 0.43 | 0.27 | | | | 1.01 | 0.48 | 0.33 | 0.21 | | | | 2 | 4 | 8 | 16 | | | 10.56 | 19.1 | 1.59 | 1.47 | 6.51 | 0 | 1.17 | 1.21 | 1.3 | 1.29 | 0 | 0 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | | | | |