Loop id | Source Location | Source Function | Level | Exclusive coverage run_0 (%) | Inclusive coverage run_0 (%) | Max Exclusive Time Over Threads run_0 (s) | Max Inclusive Time Over Threads run_0 (s) | Exclusive Time w.r.t. Wall Time run_0 (s) | Inclusive Time w.r.t. Wall Time run_0 (s) | Nb Threads run_0 | Vectorization Ratio (%) | Vector Length Use (%) | Speedup If No Scalar Integer | Speedup If FP Vectorized | Speedup If Fully Vectorized | Speedup If Perfect Load Balancing run_0 | Stride 0 | Stride 1 | Stride n | Stride Unknown | Stride Indirect |
---|
1865 | libgromacs.so.9.0.0 - kernel_common.cpp:56-76 [...] | clearForceBuffer(nbnxn_atomdata_t*, int) | Single | 7.63 | 7.63 | 7.99 | 7.99 | 6.20 | 6.20 | 192 | 70.59 | 38.97 | 1 | 1 | 2 | 1.41 | NA | NA | NA | NA | NA |
831 | libgromacs.so.9.0.0 - simd_kernel.h:476-476 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 2.98 | 2.98 | 2.82 | 2.82 | 2.42 | 2.42 | 192 | 89.12 | 82.65 | 1 | 1 | 1.06 | 1.28 | 2 | 0 | 1 | 2 | 4 |
17645 | libgromacs.so.9.0.0 - fft5d.cpp:853-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 2.29 | 2.29 | 2.18 | 2.18 | 1.86 | 1.86 | 192 | 0 | 12.5 | 1 | 1 | 8 | 1.29 | 1 | 0 | 0 | 5 | 0 |
1601 | libgromacs.so.9.0.0 - atomdata.cpp:1073-1075 [...] | .omp_outlined..30 | Innermost | 1.91 | 1.91 | 2.47 | 2.47 | 1.55 | 1.55 | 192 | 100 | 100 | 1 | 1 | 1 | 1.75 | 0 | 1 | 0 | 0 | 1 |
1604 | libgromacs.so.9.0.0 - atomdata.cpp:1086-1088 [...] | .omp_outlined..30 | Innermost | 1.62 | 1.62 | 2.33 | 2.33 | 1.31 | 1.31 | 192 | 100 | 100 | 1 | 1 | 1 | 1.94 | 0 | 1 | 0 | 0 | 1 |
829 | libgromacs.so.9.0.0 - simd_kernel.h:497-497 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 1.18 | 1.18 | 1.40 | 1.40 | 0.96 | 0.96 | 192 | 88.34 | 82.68 | 1 | 1 | 1.07 | 1.61 | 2 | 0 | 1 | 2 | 4 |
17651 | libgromacs.so.9.0.0 - fft5d.cpp:787-789 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.72 | 0.72 | 0.82 | 0.82 | 0.58 | 0.58 | 192 | 0 | 12.5 | 1 | 1 | 8 | 1.56 | 1 | 2 | 0 | 0 | 0 |
17652 | libgromacs.so.9.0.0 - fft5d.cpp:787-789 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.71 | 0.71 | 0.82 | 0.82 | 0.58 | 0.58 | 192 | 0 | 12.5 | 1 | 1 | 8 | 1.55 | 1 | 2 | 0 | 0 | 0 |
17268 | libgromacs.so.9.0.0 - pme_gather.cpp:103-348 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | Outermost | 0.68 | 0.68 | 0.72 | 0.72 | 0.55 | 0.55 | 192 | 65.71 | 37.54 | 1.42 | 1.07 | 1.34 | 1.43 | NA | NA | NA | NA | NA |
838 | libgromacs.so.9.0.0 - simd_kernel.h:476-476 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.48 | 0.48 | 0.46 | 0.46 | 0.39 | 0.39 | 192 | 87.82 | 84.2 | 1 | 1 | 1.07 | 1.3 | 2 | 0 | 1 | 5 | 1 |
1387 | libgromacs.so.9.0.0 - pme_spread.cpp:104-145 [...] | .omp_outlined.#0xc1c150 | Innermost | 0.36 | 0.36 | 0.40 | 0.40 | 0.29 | 0.29 | 192 | 15.38 | 9.78 | 1.54 | 2.28 | 8.46 | 1.5 | 1 | 4 | 1 | 2 | 6 |
17311 | libgromacs.so.9.0.0 - pme_grid.cpp:402-404 | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Innermost | 0.32 | 0.32 | 0.43 | 0.43 | 0.26 | 0.26 | 192 | 100 | 50 | 1 | 1 | 1.33 | 1.82 | 0 | 2 | 0 | 0 | 0 |
17551 | libgromacs.so.9.0.0 - pme_spread.cpp:358-400 [...] | .omp_outlined..2 | InBetween | 0.23 | 0.23 | 0.27 | 0.27 | 0.19 | 0.19 | 192 | 80.17 | 21.69 | 1.46 | 1.29 | 3.37 | 1.62 | NA | NA | NA | NA | NA |
15410 | libgromacs.so.9.0.0 - update.cpp:498-501 [...] | .omp_outlined..70 | Single | 0.22 | 0.22 | 0.28 | 0.28 | 0.18 | 0.18 | 192 | 84.62 | 86.54 | 1.11 | 1 | 1.1 | 1.69 | 2 | 5 | 0 | 0 | 0 |
1315 | libgromacs.so.9.0.0 - atomdata.cpp:226-233 | copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | Single | 0.22 | 0.22 | 0.49 | 0.49 | 0.18 | 0.18 | 163 | 0 | 6.25 | 1.32 | 1 | 11.38 | 2.58 | 0 | 1 | 2 | 1 | 1 |
15258 | libgromacs.so.9.0.0 - settle.cpp:425-425 [...] | gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float, gmx::ArrayRefWithPadding<gmx::BasicVector<flo... | Single | 0.22 | 0.22 | 0.27 | 0.27 | 0.18 | 0.18 | 192 | 99.81 | 95.96 | 1.01 | 1 | 1 | 1.69 | 1 | 0 | 3 | 0 | 37 |
14949 | libgromacs.so.9.0.0 - lincs.cpp:425-440 [...] | gmx::lincs_update_atoms_ind(gmx::ArrayRef<int const>, gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float, gmx::ArrayRef<float const>, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>, flo... | Single | 0.22 | 0.22 | 0.30 | 0.30 | 0.18 | 0.18 | 192 | 27.78 | 11.11 | 1 | 1.16 | 5.33 | 1.87 | 0 | 1 | 0 | 5 | 2 |
17558 | libgromacs.so.9.0.0 - pme_spread.cpp:277-975 [...] | .omp_outlined..2 | InBetween | 0.21 | 0.21 | 0.30 | 0.30 | 0.17 | 0.17 | 192 | 8.66 | 8.02 | 1 | 2.41 | 6.98 | 1.93 | NA | NA | NA | NA | NA |
1602 | libgromacs.so.9.0.0 - atomdata.cpp:1083-1088 [...] | .omp_outlined..30 | InBetween | 0.21 | 1.92 | 0.54 | 2.93 | 0.17 | 1.56 | 191 | 33.81 | 40.8 | 1.5 | 1 | 1.19 | 3.51 | 0 | 2.5 | 0 | 1.5 | 0 |
17429 | libgromacs.so.9.0.0 - pme_redistribute.cpp:345-367 [...] | do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>) | Innermost | 0.21 | 0.21 | 15.10 | 15.10 | 0.17 | 0.17 | 2 | 0 | 6.91 | 1.33 | 1 | 6.89 | 1.03 | 2 | 3.5 | 1 | 1 | 0.5 |
836 | libgromacs.so.9.0.0 - simd_kernel.h:497-497 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.18 | 0.18 | 0.24 | 0.24 | 0.15 | 0.15 | 192 | 88.67 | 85.3 | 1 | 1 | 1.04 | 1.8 | 2 | 0 | 1 | 3 | 3 |
1418 | libgromacs.so.9.0.0 - sim_util.cpp:475-475 [...] | .omp_outlined.#0xb33af0 | Single | 0.18 | 0.18 | 0.41 | 0.41 | 0.15 | 0.15 | 192 | 50 | 9.38 | 2 | 1 | 6.86 | 3.05 | 1 | 0 | 1 | 0 | 0 |
15384 | libgromacs.so.9.0.0 - update.cpp:1703-1706 [...] | .omp_outlined..65 | Single | 0.18 | 0.18 | 0.20 | 0.20 | 0.15 | 0.15 | 192 | 0 | 8.33 | 1 | 1 | 5.65 | 1.55 | 2 | 0 | 2 | 0 | 0 |
14981 | libgromacs.so.9.0.0 - pme_spread.cpp:641-641 | .omp_outlined..4#0xc1ead0 | Innermost | 0.17 | 0.17 | 0.24 | 0.24 | 0.14 | 0.14 | 192 | 100 | 25 | 1 | 1 | 2.4 | 1.97 | 0 | 2 | 0 | 0 | 0 |
2665 | libgromacs.so.9.0.0 - simd_prune_kernel.cpp:144-204 [...] | void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Innermost | 0.16 | 0.16 | 0.20 | 0.20 | 0.13 | 0.13 | 192 | 95.45 | 89.2 | 1.05 | 1 | 1 | 1.7 | 1 | 1 | 0 | 2 | 0 |
14945 | libgromacs.so.9.0.0 - lincs.cpp:290-292 | gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>) | Innermost | 0.16 | 0.16 | 0.22 | 0.22 | 0.13 | 0.13 | 192 | 0 | 6.25 | 1 | 3.37 | 16 | 1.87 | 0 | 2 | 0 | 0 | 1 |
1394 | libgromacs.so.9.0.0 - pme_redistribute.cpp:96-103 | .omp_outlined.#0xc13800 | Innermost | 0.13 | 0.13 | 0.17 | 0.17 | 0.11 | 0.11 | 192 | 0 | 6.25 | 3 | 1 | 8 | 1.76 | 0 | 2 | 1 | 0 | 0 |
4227 | libgromacs.so.9.0.0 - threaded_force_buffer.cpp:78-78 [...] | gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies() | Single | 0.12 | 0.12 | 0.21 | 0.21 | 0.10 | 0.10 | 192 | 100 | 50 | 1 | 1 | 2 | 2.43 | 0 | 1 | 0 | 0 | 1 |
832 | libgromacs.so.9.0.0 - impl_x86_avx_512_simd_float.h:70-461 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.11 | 0.11 | 0.13 | 0.13 | 0.09 | 0.09 | 192 | 87 | 81.1 | 1 | 1 | 1.08 | 1.67 | 3 | 1 | 0 | 6 | 1 |
827 | libgromacs.so.9.0.0 - simd_kernel.h:518-518 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.11 | 0.11 | 0.15 | 0.15 | 0.09 | 0.09 | 192 | 96.81 | 86.37 | 1 | 1 | 1.09 | 1.93 | 2 | 0 | 1 | 2 | 3 |
14943 | libgromacs.so.9.0.0 - lincs.cpp:284-295 [...] | gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>) | InBetween | 0.11 | 0.26 | 0.17 | 0.31 | 0.09 | 0.21 | 192 | 9.09 | 10.23 | 2 | 3.08 | 14.45 | 2.16 | NA | NA | NA | NA | NA |
14921 | libgromacs.so.9.0.0 - lincs.cpp:845-857 [...] | .omp_outlined..37 | Single | 0.11 | 0.11 | 0.17 | 0.17 | 0.09 | 0.09 | 192 | 77.46 | 66.73 | 1.02 | 1 | 1.2 | 2.17 | 1 | 5 | 4 | 0 | 11 |
1605 | libgromacs.so.9.0.0 - atomdata.cpp:1171-1175 [...] | .omp_outlined..30 | Innermost | 0.10 | 0.10 | 0.15 | 0.15 | 0.08 | 0.08 | 192 | 29.17 | 15.36 | 2.88 | 1 | 9.52 | 2 | 1 | 1 | 0.5 | 0 | 0.5 |
830 | libgromacs.so.9.0.0 - impl_x86_avx_512_simd_float.h:70-461 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.09 | 0.09 | 0.12 | 0.12 | 0.07 | 0.07 | 192 | 87.87 | 82.37 | 1 | 1 | 1.07 | 1.83 | 3 | 1 | 0 | 6 | 1 |
1603 | libgromacs.so.9.0.0 - atomdata.cpp:1086-1088 [...] | .omp_outlined..30 | Innermost | 0.09 | 0.09 | 0.19 | 0.19 | 0.07 | 0.07 | 192 | 100 | 100 | 1 | 1 | 1 | 2.89 | 0 | 1 | 0 | 0 | 1 |
14979 | libgromacs.so.9.0.0 - pme_spread.cpp:639-641 | .omp_outlined..4#0xc1ead0 | Innermost | 0.09 | 0.09 | 0.17 | 0.17 | 0.07 | 0.07 | 192 | 0 | 6.25 | 1 | 1 | 9.6 | 2.57 | 0 | 2 | 0 | 0 | 0 |
16793 | libgromacs.so.9.0.0 - bonded.cpp:1151-1185 [...] | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*... | Outermost | 0.09 | 0.10 | 0.14 | 0.14 | 0.07 | 0.08 | 192 | 88.99 | 57.26 | 1.01 | 1.06 | 1.29 | 2.27 | 2 | 0 | 3 | 0.5 | 6 |
1600 | libgromacs.so.9.0.0 - atomdata.cpp:1073-1075 [...] | .omp_outlined..30 | Innermost | 0.08 | 0.08 | 0.18 | 0.18 | 0.06 | 0.06 | 190 | 100 | 100 | 1 | 1 | 1 | 3.22 | 0 | 1 | 0 | 0 | 1 |
17550 | libgromacs.so.9.0.0 - pme_spread.cpp:445-447 | .omp_outlined..2 | Innermost | 0.07 | 0.07 | 0.15 | 0.15 | 0.06 | 0.06 | 191 | 100 | 25 | 1 | 1 | 4 | 2.81 | 0 | 2 | 0 | 0 | 0 |
826 | libgromacs.so.9.0.0 - simd_kernel.h:273-545 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Outermost | 0.07 | 4.54 | 0.09 | 4.51 | 0.06 | 3.69 | 192 | 68.67 | 41.67 | 1.27 | 1.03 | 1.39 | 1.86 | NA | NA | NA | NA | NA |
16804 | libgromacs.so.9.0.0 - 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*,... | Outermost | 0.06 | 0.08 | 0.12 | 0.13 | 0.05 | 0.06 | 192 | 96.8 | 93.68 | 1.03 | 1 | 1.03 | 2.83 | 3 | 0 | 2 | 2 | 0 |
17640 | libgromacs.so.9.0.0 - fft5d.cpp:916-918 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.06 | 0.06 | 0.09 | 0.09 | 0.04 | 0.04 | 192 | 0 | 12.5 | 1 | 1 | 8 | 2.32 | 2 | 0 | 0 | 1 | 0 |
14920 | libgromacs.so.9.0.0 - lincs.cpp:1135-1137 [...] | .omp_outlined..37 | Innermost | 0.06 | 0.06 | 0.08 | 0.08 | 0.04 | 0.04 | 192 | 22.22 | 10.42 | 1 | 1.12 | 5.33 | 1.95 | 1 | 3 | 0 | 1 | 0 |
14916 | libgromacs.so.9.0.0 - lincs.cpp:966-992 [...] | .omp_outlined..37 | Innermost | 0.05 | 0.05 | 0.08 | 0.08 | 0.04 | 0.04 | 190 | 68.57 | 58.39 | 1.02 | 1 | 1.35 | 2.19 | 1 | 4 | 4 | 0 | 9 |
17639 | libgromacs.so.9.0.0 - fft5d.cpp:916-918 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.05 | 0.05 | 0.10 | 0.10 | 0.04 | 0.04 | 192 | 0 | 12.5 | 1 | 1 | 8 | 2.8 | 1 | 1 | 0 | 1 | 0 |
4158 | libgromacs.so.9.0.0 - threaded_force_buffer.cpp:209-211 [...] | .omp_outlined..17 | Innermost | 0.05 | 0.05 | 0.12 | 0.12 | 0.04 | 0.04 | 187 | 40 | 12.5 | 1 | 2.12 | 9.6 | 3.31 | 1 | 1 | 0 | 0 | 1 |
17569 | libgromacs.so.9.0.0 - pme_spread.cpp:188-199 [...] | .omp_outlined..2 | InBetween | 0.05 | 0.07 | 0.08 | 0.09 | 0.04 | 0.05 | 190 | 0 | 11.46 | 1 | 1 | 14.22 | 2.43 | NA | NA | NA | NA | NA |
19956 | libgromacs.so.9.0.0 - event.cpp:71-73 | tMPI_Event_wait(tMPI_Event_t*) | Single | 0.05 | 0.05 | 4.42 | 4.42 | 0.04 | 0.04 | 2 | NA | NA | 1 | NA | NA | 1.33 | 1 | 0 | 0 | 0 | 0 |
4159 | libgromacs.so.9.0.0 - threaded_force_buffer.cpp:209-211 [...] | .omp_outlined..17 | Innermost | 0.04 | 0.04 | 0.14 | 0.14 | 0.04 | 0.04 | 167 | 40 | 12.5 | 1 | 1.85 | 9.47 | 3.72 | 1 | 1 | 0 | 0 | 1 |
1744 | libgromacs.so.9.0.0 - pairlist.cpp:162-4104 [...] | .omp_outlined..9#0x665650 | InBetween | 0.04 | 0.13 | 0.06 | 0.15 | 0.03 | 0.11 | 192 | 8.33 | 10.16 | 3.31 | 2.49 | 6.5 | 2.08 | NA | NA | NA | NA | NA |
1599 | libgromacs.so.9.0.0 - atomdata.cpp:1070-1075 [...] | .omp_outlined..30 | InBetween | 0.04 | 2.02 | 0.12 | 2.67 | 0.03 | 1.64 | 175 | 36.67 | 42.29 | 1.39 | 1 | 1.17 | 3.81 | 0 | 1.5 | 0 | 1.5 | 0 |
1750 | libgromacs.so.9.0.0 - pairlist_simd_2xmm.h:130-174 [...] | .omp_outlined..9#0x665650 | Innermost | 0.04 | 0.04 | 0.06 | 0.06 | 0.03 | 0.03 | 192 | 77.24 | 43.84 | 1.06 | 1.18 | 1.49 | 2.1 | 2 | 0 | 0 | 1.5 | 0 |
1380 | libgromacs.so.9.0.0 - pme_spread.cpp:172-174 | .omp_outlined.#0xc1c150 | Innermost | 0.04 | 0.04 | 0.08 | 0.08 | 0.03 | 0.03 | 189 | 0 | 6.25 | 1 | 1 | 6.4 | 2.99 | 0 | 2 | 0 | 0 | 1 |
1596 | libgromacs.so.9.0.0 - atomdata.cpp:1137-1143 [...] | .omp_outlined..28 | Innermost | 0.04 | 0.04 | 0.13 | 0.13 | 0.03 | 0.03 | 188 | 0 | 6.25 | 1 | 1.08 | 8.42 | 4.82 | 0 | 2 | 0 | 1 | 0 |
4157 | libgromacs.so.9.0.0 - threaded_force_buffer.cpp:207-211 [...] | .omp_outlined..17 | InBetween | 0.04 | 0.13 | 0.09 | 0.20 | 0.03 | 0.10 | 164 | 0 | 9.38 | 1.5 | 1 | 13.71 | 3.01 | 0.5 | 0 | 2.75 | 0.5 | 0 |
17100 | libgromacs.so.9.0.0 - pairs.cpp:873-911 [...] | do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<bool const>, gmx::ArrayRef<un... | Outermost | 0.03 | 0.05 | 0.06 | 0.09 | 0.03 | 0.04 | 189 | 84.33 | 45.45 | 1.02 | 1.09 | 1.66 | 2.37 | 2.5 | 0 | 2 | 1 | 3 |
15298 | libgromacs.so.9.0.0 - sim_util.cpp:151-151 [...] | .omp_outlined..73 | Single | 0.03 | 0.03 | 0.06 | 0.06 | 0.02 | 0.02 | 178 | 28.57 | 11.61 | 1.33 | 1.23 | 5.57 | 2.75 | 2 | 0 | 2 | 0 | 0 |
14246 | libgromacs.so.9.0.0 - pme_grid.cpp:537-539 | .omp_outlined..3#0xc0a380 | Innermost | 0.03 | 0.03 | 0.10 | 0.10 | 0.02 | 0.02 | 100 | 0 | 6.25 | 1 | 1 | 16 | 2.63 | 0 | 2 | 0 | 0 | 0 |
15407 | libgromacs.so.9.0.0 - update.cpp:383-405 [...] | .omp_outlined..70 | Single | 0.03 | 0.03 | 0.06 | 0.06 | 0.02 | 0.02 | 184 | 100 | 78.57 | 1.03 | 1.31 | 1.08 | 2.92 | 1 | 1 | 5 | 0 | 1 |
17098 | libgromacs.so.9.0.0 - vec.h:141-345 [...] | do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<bool const>, gmx::ArrayRef<un... | Single | 0.03 | 0.03 | 0.06 | 0.06 | 0.02 | 0.02 | 185 | 17.21 | 9.67 | 1.65 | 1.29 | 6.75 | 2.98 | NA | NA | NA | NA | NA |
15259 | libgromacs.so.9.0.0 - settle.cpp:425-657 [...] | gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float, gmx::ArrayRefWithPadding<gmx::BasicVector<flo... | Single | 0.03 | 0.03 | 0.04 | 0.04 | 0.02 | 0.02 | 185 | 99.84 | 96.71 | 1.01 | 1 | 1 | 2.32 | 2 | 0 | 3 | 0 | 30 |
1756 | libgromacs.so.9.0.0 - pairlist.cpp:3518-3520 [...] | .omp_outlined..9#0x665650 | Innermost | 0.02 | 0.02 | 0.04 | 0.04 | 0.02 | 0.02 | 187 | 0 | 6.25 | 1.1 | 1.49 | 13.54 | 2.25 | 0 | 0 | 1 | 0 | 0 |
14987 | libgromacs.so.9.0.0 - pme_spread.cpp:695-695 | .omp_outlined..4#0xc1ead0 | Innermost | 0.02 | 0.02 | 0.10 | 0.10 | 0.02 | 0.02 | 64 | 100 | 25 | 1 | 1 | 4 | 2.02 | 0 | 2 | 0 | 0 | 0 |
17424 | libgromacs.so.9.0.0 - pme_redistribute.cpp:436-449 [...] | dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef<gmx::BasicVector<float> >, bool) | Single | 0.02 | 0.02 | 1.49 | 1.49 | 0.02 | 0.02 | 2 | 22.22 | 11.11 | 1.44 | 1.43 | 5.49 | 1.12 | 1 | 1 | 1 | 1.5 | 1 |
14976 | libgromacs.so.9.0.0 - pme_spread.cpp:633-641 | .omp_outlined..4#0xc1ead0 | InBetween | 0.02 | 0.28 | 0.05 | 0.37 | 0.01 | 0.23 | 173 | 0 | 11.67 | 1 | 1 | 5.12 | 3.3 | NA | NA | NA | NA | NA |
839 | libgromacs.so.9.0.0 - impl_x86_avx_512_simd_float.h:70-461 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.02 | 0.02 | 0.04 | 0.04 | 0.01 | 0.01 | 172 | 87.67 | 83.96 | 1 | 1 | 1.06 | 3.31 | 3 | 1 | 0 | 7 | 0 |
14919 | libgromacs.so.9.0.0 - lincs.cpp:1133-1137 [...] | .omp_outlined..37 | Outermost | 0.02 | 0.07 | 0.04 | 0.11 | 0.01 | 0.06 | 168 | 16.67 | 10.42 | 2 | 2.57 | 10.88 | 3.27 | NA | NA | NA | NA | NA |
16805 | libgromacs.so.9.0.0 - bonded.cpp:2072-2087 | 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 | 0.02 | 0.02 | 0.04 | 0.04 | 0.01 | 0.01 | 159 | 13.13 | 9.32 | 2.08 | 1 | 9.82 | 3.11 | 0 | 0 | 1 | 0.5 | 1 |
4164 | libgromacs.so.9.0.0 - threaded_force_buffer.cpp:182-186 [...] | .omp_outlined..17 | Innermost | 0.02 | 0.02 | 0.03 | 0.03 | 0.01 | 0.01 | 176 | 43.33 | 16.61 | 2.13 | 1 | 7.77 | 2.33 | 1 | 0.25 | 2.5 | 0 | 2 |
17101 | libgromacs.so.9.0.0 - pairs.cpp:879-904 [...] | do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<bool const>, gmx::ArrayRef<un... | Innermost | 0.02 | 0.02 | 0.04 | 0.04 | 0.01 | 0.01 | 171 | 0 | 7.92 | 1.22 | 1.16 | 7.33 | 3.12 | 0.5 | 0 | 1 | 1 | 1.5 |
837 | libgromacs.so.9.0.0 - impl_x86_avx_512_simd_float.h:70-461 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.02 | 0.02 | 0.04 | 0.04 | 0.01 | 0.01 | 171 | 87.96 | 84.76 | 1 | 1 | 1.04 | 3.12 | 3 | 1 | 0.67 | 5.33 | 1 |
1749 | libgromacs.so.9.0.0 - pairlist_simd_2xmm.h:185-229 [...] | .omp_outlined..9#0x665650 | Innermost | 0.02 | 0.02 | 0.03 | 0.03 | 0.01 | 0.01 | 181 | 75.73 | 35.48 | 1.15 | 1.34 | 1.79 | 2.94 | 1.67 | 0 | 0.33 | 1 | 0 |
17644 | libgromacs.so.9.0.0 - fft5d.cpp:849-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.01 | 2.31 | 0.03 | 2.20 | 0.01 | 1.88 | 171 | 0 | 9.6 | 1 | 1 | 5.23 | 2.95 | NA | NA | NA | NA | NA |
834 | libgromacs.so.9.0.0 - simd_kernel.h:518-518 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Innermost | 0.01 | 0.01 | 0.04 | 0.04 | 0.01 | 0.01 | 160 | 96.03 | 88.34 | 1 | 1 | 1.06 | 3.46 | 2 | 0 | 1 | 3 | 2 |
17445 | libgromacs.so.9.0.0 - pme_solve.cpp:533-542 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.01 | 0.01 | 0.03 | 0.03 | 0.01 | 0.01 | 162 | 6.67 | 7.5 | 1 | 5.44 | 8 | 3.12 | 0 | 3 | 0 | 0 | 0 |
3205 | libgromacs.so.9.0.0 - stl_iterator.h:1054-1182 [...] | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector<float>*, gmx::BasicVector<float>*, bool) | Innermost | 0.01 | 0.01 | 1.04 | 1.04 | 0.01 | 0.01 | 2 | 0 | 8.33 | 1 | 1 | 6.15 | 1.16 | 0 | 1 | 1 | 1 | 0 |
17444 | libgromacs.so.9.0.0 - pme_solve.cpp:233-233 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.01 | 0.01 | 0.03 | 0.03 | 0.01 | 0.01 | 160 | 96 | 96.25 | 1 | 1 | 1.07 | 2.77 | 1 | 3 | 0 | 0 | 0 |
17646 | libgromacs.so.9.0.0 - fft5d.cpp:853-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.01 | 0.01 | 0.05 | 0.05 | 0.01 | 0.01 | 83 | 0 | 12.5 | 1 | 1 | 8 | 2.85 | 0 | 0 | 0 | 2 | 0 |
17447 | libgromacs.so.9.0.0 - pme_solve.cpp:521-530 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.01 | 0.01 | 0.03 | 0.03 | 0.01 | 0.01 | 153 | 6.67 | 7.5 | 1 | 5.5 | 8 | 3.38 | 0 | 3 | 0 | 0 | 0 |
17450 | libgromacs.so.9.0.0 - pme_solve.cpp:498-510 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.01 | 0.01 | 0.03 | 0.03 | 0.01 | 0.01 | 152 | 3.85 | 7.93 | 1 | 3.06 | 7.26 | 3.49 | 0 | 6 | 0 | 0 | 0 |
14997 | libgromacs.so.9.0.0 - md_support.cpp:181-209 [...] | .omp_outlined..4 | Innermost | 0.01 | 0.01 | 0.03 | 0.03 | 0.01 | 0.01 | 153 | 38.46 | 21.63 | 1.06 | 1.29 | 2.2 | 3.14 | 1 | 2 | 1 | 1 | 0 |
833 | libgromacs.so.9.0.0 - simd_kernel.h:273-555 [...] | void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float c... | Outermost | 0.01 | 0.72 | 0.02 | 0.72 | 0.01 | 0.58 | 146 | 59.43 | 37.82 | 1.27 | 1.08 | 1.55 | 2.52 | NA | NA | NA | NA | NA |
16794 | libgromacs.so.9.0.0 - bonded.cpp:1157-1178 [...] | 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*... | Innermost | 0.01 | 0.01 | 0.03 | 0.03 | 0.01 | 0.01 | 150 | 0 | 7.23 | 1.33 | 1 | 9.41 | 3.12 | 0 | 1 | 1 | 0.5 | 0 |