Loop id | Source Location | Source Function | Level | Exclusive coverage 1x1 (%) | Exclusive coverage 1x2 (%) | Exclusive coverage 1x4 (%) | Exclusive coverage 1x8 (%) | Exclusive coverage 1x16 (%) | Exclusive coverage 1x32 (%) | Exclusive coverage 1x64 (%) | Exclusive coverage 1x192 (%) | Exclusive coverage 1x128 (%) | Inclusive coverage 1x1 (%) | Inclusive coverage 1x2 (%) | Inclusive coverage 1x4 (%) | Inclusive coverage 1x8 (%) | Inclusive coverage 1x16 (%) | Inclusive coverage 1x32 (%) | Inclusive coverage 1x64 (%) | Inclusive coverage 1x192 (%) | Inclusive coverage 1x128 (%) | Max Exclusive Time Over Threads 1x1 (s) | Max Exclusive Time Over Threads 1x2 (s) | Max Exclusive Time Over Threads 1x4 (s) | Max Exclusive Time Over Threads 1x8 (s) | Max Exclusive Time Over Threads 1x16 (s) | Max Exclusive Time Over Threads 1x32 (s) | Max Exclusive Time Over Threads 1x64 (s) | Max Exclusive Time Over Threads 1x192 (s) | Max Exclusive Time Over Threads 1x128 (s) | Max Inclusive Time Over Threads 1x1 (s) | Max Inclusive Time Over Threads 1x2 (s) | Max Inclusive Time Over Threads 1x4 (s) | Max Inclusive Time Over Threads 1x8 (s) | Max Inclusive Time Over Threads 1x16 (s) | Max Inclusive Time Over Threads 1x32 (s) | Max Inclusive Time Over Threads 1x64 (s) | Max Inclusive Time Over Threads 1x192 (s) | Max Inclusive Time Over Threads 1x128 (s) | Exclusive Time w.r.t. Wall Time 1x1 (s) | Exclusive Time w.r.t. Wall Time 1x2 (s) | Exclusive Time w.r.t. Wall Time 1x4 (s) | Exclusive Time w.r.t. Wall Time 1x8 (s) | Exclusive Time w.r.t. Wall Time 1x16 (s) | Exclusive Time w.r.t. Wall Time 1x32 (s) | Exclusive Time w.r.t. Wall Time 1x64 (s) | Exclusive Time w.r.t. Wall Time 1x192 (s) | Exclusive Time w.r.t. Wall Time 1x128 (s) | Inclusive Time w.r.t. Wall Time 1x1 (s) | Inclusive Time w.r.t. Wall Time 1x2 (s) | Inclusive Time w.r.t. Wall Time 1x4 (s) | Inclusive Time w.r.t. Wall Time 1x8 (s) | Inclusive Time w.r.t. Wall Time 1x16 (s) | Inclusive Time w.r.t. Wall Time 1x32 (s) | Inclusive Time w.r.t. Wall Time 1x64 (s) | Inclusive Time w.r.t. Wall Time 1x192 (s) | Inclusive Time w.r.t. Wall Time 1x128 (s) | Nb Threads 1x1 | Nb Threads 1x2 | Nb Threads 1x4 | Nb Threads 1x8 | Nb Threads 1x16 | Nb Threads 1x32 | Nb Threads 1x64 | Nb Threads 1x192 | Nb Threads 1x128 | 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 1x2 | Speedup If Perfect Load Balancing 1x4 | Speedup If Perfect Load Balancing 1x8 | Speedup If Perfect Load Balancing 1x16 | Speedup If Perfect Load Balancing 1x32 | Speedup If Perfect Load Balancing 1x64 | Speedup If Perfect Load Balancing 1x192 | Speedup If Perfect Load Balancing 1x128 | Stride 0 | Stride 1 | Stride n | Stride Unknown | Stride Indirect | (1x1) Efficiency | (1x1) Potential Speed-Up (%) | (1x2) Efficiency | (1x2) Potential Speed-Up (%) | (1x4) Efficiency | (1x4) Potential Speed-Up (%) | (1x8) Efficiency | (1x8) Potential Speed-Up (%) | (1x16) Efficiency | (1x16) Potential Speed-Up (%) | (1x32) Efficiency | (1x32) Potential Speed-Up (%) | (1x64) Efficiency | (1x64) Potential Speed-Up (%) | (1x192) Efficiency | (1x192) Potential Speed-Up (%) | (1x128) Efficiency | (1x128) Potential Speed-Up (%) |
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17641 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:853-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 1.42 | 1.37 | 1.49 | 2.03 | 3.10 | 4.42 | 7.45 | 8.84 | 8.75 | 1.42 | 1.37 | 1.49 | 2.03 | 3.10 | 4.42 | 7.45 | 8.84 | 8.75 | 11.83 | 6.39 | 3.53 | 2.85 | 2.64 | 2.31 | 3.12 | 3.90 | 3.91 | 11.83 | 6.39 | 3.53 | 2.85 | 2.64 | 2.31 | 3.12 | 3.90 | 3.91 | 11.83 | 6.08 | 3.48 | 2.62 | 2.45 | 2.17 | 2.78 | 3.25 | 3.29 | 11.83 | 6.08 | 3.48 | 2.62 | 2.45 | 2.17 | 2.78 | 3.25 | 3.29 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1.05 | 1.03 | 1.12 | 1.13 | 1.15 | 1.25 | 1.36 | 1.33 | 1 | 0 | 0 | 5 | 0 | 1 | 0 | 0.97 | 0.04 | 0.85 | 0.22 | 0.56 | 0.89 | 0.3 | 2.16 | 0.17 | 3.67 | 0.07 | 6.95 | 0.03 | 8.59 | 0.03 | 8.5 |
839 | libgromacs_mpi.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 | 36.61 | 34.41 | 32.79 | 30.62 | 25.28 | 20.94 | 14.30 | 7.64 | 7.30 | 36.61 | 34.41 | 32.79 | 30.62 | 25.28 | 20.94 | 14.30 | 7.64 | 7.30 | 305.21 | 167.90 | 95.10 | 48.71 | 24.03 | 12.15 | 6.17 | 3.36 | 3.33 | 305.21 | 167.90 | 95.10 | 48.71 | 24.03 | 12.15 | 6.17 | 3.36 | 3.33 | 305.22 | 152.55 | 76.69 | 39.43 | 19.98 | 10.26 | 5.35 | 2.80 | 2.75 | 305.22 | 152.55 | 76.69 | 39.43 | 19.98 | 10.26 | 5.35 | 2.80 | 2.75 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 89.12 | 82.65 | 1 | 1 | 1.06 | 1 | 1.1 | 1.25 | 1.27 | 1.26 | 1.28 | 1.29 | 1.35 | 1.36 | 2 | 0 | 1 | 2 | 4 | 1 | 0 | 1 | 0 | 0.99 | 0.17 | 0.97 | 1 | 0.95 | 1.15 | 0.93 | 1.48 | 0.89 | 1.54 | 0.85 | 1.14 | 0.87 | 0.97 |
1872 | libgromacs_mpi.so.9.0.0 - kernel_common.cpp:56-76 [...] | clearForceBuffer(nbnxn_atomdata_t*, int) | Single | 0.00 | 0.14 | 0.34 | 0.88 | 0.70 | 1.23 | 2.66 | 4.76 | 4.98 | 0.00 | 0.14 | 0.34 | 0.88 | 0.70 | 1.23 | 2.66 | 4.76 | 4.98 | | 0.65 | 0.85 | 1.21 | 0.70 | 1.07 | 1.48 | 2.61 | 2.79 | | 0.65 | 0.85 | 1.21 | 0.70 | 1.07 | 1.48 | 2.61 | 2.79 | | 0.61 | 0.80 | 1.14 | 0.56 | 0.60 | 0.99 | 1.75 | 1.88 | | 0.61 | 0.80 | 1.14 | 0.56 | 0.60 | 0.99 | 1.75 | 1.88 | | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 70.59 | 38.97 | 1 | 1 | 2 | 0 | 1.07 | 1.08 | 1.09 | 1.33 | 1.92 | 1.66 | 1.69 | 1.67 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
837 | libgromacs_mpi.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 | 14.29 | 13.55 | 13.04 | 11.95 | 9.88 | 8.28 | 5.65 | 3.01 | 2.92 | 14.29 | 13.55 | 13.04 | 11.95 | 9.88 | 8.28 | 5.65 | 3.01 | 2.92 | 119.15 | 82.15 | 46.01 | 23.95 | 13.71 | 7.51 | 4.79 | 2.63 | 2.60 | 119.15 | 82.15 | 46.01 | 23.95 | 13.71 | 7.51 | 4.79 | 2.63 | 2.60 | 119.15 | 60.08 | 30.49 | 15.40 | 7.81 | 4.06 | 2.11 | 1.10 | 1.10 | 119.15 | 60.08 | 30.49 | 15.40 | 7.81 | 4.06 | 2.11 | 1.10 | 1.10 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 88.34 | 82.68 | 1 | 1 | 1.07 | 1 | 1.37 | 1.52 | 1.6 | 1.84 | 2 | 2.53 | 2.69 | 2.66 | 2 | 0 | 1 | 2 | 4 | 1 | 0 | 0.99 | 0.11 | 0.98 | 0.3 | 0.97 | 0.39 | 0.95 | 0.46 | 0.92 | 0.68 | 0.88 | 0.67 | 0.84 | 0.47 | 0.85 | 0.45 |
17265 | libgromacs_mpi.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 | 4.56 | 5.63 | 5.65 | 5.08 | 4.15 | 3.67 | 3.32 | 2.35 | 2.42 | 4.56 | 5.63 | 5.65 | 5.08 | 4.15 | 3.67 | 3.32 | 2.35 | 2.42 | 38.02 | 27.36 | 14.93 | 7.47 | 4.09 | 2.12 | 1.42 | 1.12 | 1.19 | 38.02 | 27.36 | 14.93 | 7.47 | 4.09 | 2.12 | 1.42 | 1.12 | 1.19 | 38.02 | 24.97 | 13.22 | 6.55 | 3.28 | 1.80 | 1.24 | 0.86 | 0.91 | 38.02 | 24.97 | 13.22 | 6.55 | 3.28 | 1.80 | 1.24 | 0.86 | 0.91 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 65.71 | 37.54 | 1.42 | 1.07 | 1.34 | 1 | 1.1 | 1.14 | 1.17 | 1.31 | 1.28 | 1.27 | 1.47 | 1.47 | NA | NA | NA | NA | NA | 1 | 0 | 0.76 | 1.35 | 0.72 | 1.59 | 0.73 | 1.39 | 0.72 | 1.15 | 0.66 | 1.24 | 0.48 | 1.73 | 0.34 | 1.54 | 0.33 | 1.63 |
17308 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:402-404 | copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int) | Innermost | 0.13 | 0.28 | 0.42 | 0.74 | 0.35 | 0.36 | 1.42 | 1.69 | 1.85 | 0.13 | 0.28 | 0.42 | 0.74 | 0.35 | 0.36 | 1.42 | 1.69 | 1.85 | 1.12 | 1.25 | 1.04 | 1.03 | 0.65 | 0.77 | 0.73 | 0.94 | 0.90 | 1.12 | 1.25 | 1.04 | 1.03 | 0.65 | 0.77 | 0.73 | 0.94 | 0.90 | 1.12 | 1.24 | 0.99 | 0.95 | 0.27 | 0.18 | 0.53 | 0.62 | 0.70 | 1.12 | 1.24 | 0.99 | 0.95 | 0.27 | 0.18 | 0.53 | 0.62 | 0.70 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 100 | 50 | 1 | 1 | 1.33 | 1 | 1.01 | 1.07 | 1.12 | 2.49 | 4.75 | 1.54 | 1.72 | 1.45 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0.45 | 0.15 | 0.28 | 0.3 | 0.15 | 0.63 | 0.26 | 0.26 | 0.2 | 0.29 | 0.03 | 1.37 | 0.01 | 1.67 | 0.01 | 1.83 |
1611 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:1086-1088 [...] | .omp_outlined..30 | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.01 | 0.17 | 0.41 | 1.57 | 1.66 | 0.00 | 0.00 | 0.00 | 0.00 | 0.01 | 0.17 | 0.41 | 1.57 | 1.66 | | | | | 0.05 | 0.21 | 0.38 | 1.08 | 1.15 | | | | | 0.05 | 0.21 | 0.38 | 1.08 | 1.15 | | | | | 0.01 | 0.08 | 0.15 | 0.58 | 0.63 | | | | | 0.01 | 0.08 | 0.15 | 0.58 | 0.63 | | | | | 6 | 28 | 62 | 127 | 127 | 100 | 100 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 2.49 | 2.62 | 2.11 | 2.05 | 0 | 1 | 0 | 0 | 1 | | | | | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
846 | libgromacs_mpi.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 | 6.52 | 6.11 | 5.82 | 5.38 | 4.51 | 3.73 | 2.50 | 1.33 | 1.29 | 6.52 | 6.11 | 5.82 | 5.38 | 4.51 | 3.73 | 2.50 | 1.33 | 1.29 | 54.35 | 30.05 | 16.95 | 8.59 | 4.35 | 2.30 | 1.15 | 0.69 | 0.63 | 54.35 | 30.05 | 16.95 | 8.59 | 4.35 | 2.30 | 1.15 | 0.69 | 0.63 | 54.35 | 27.09 | 13.61 | 6.93 | 3.57 | 1.83 | 0.94 | 0.49 | 0.49 | 54.35 | 27.09 | 13.61 | 6.93 | 3.57 | 1.83 | 0.94 | 0.49 | 0.49 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 87.82 | 84.2 | 1 | 1 | 1.07 | 1 | 1.11 | 1.26 | 1.27 | 1.28 | 1.36 | 1.38 | 1.61 | 1.45 | 2 | 0 | 1 | 5 | 1 | 1 | 0 | 1 | 0 | 1 | 0.01 | 0.98 | 0.11 | 0.95 | 0.21 | 0.93 | 0.26 | 0.91 | 0.23 | 0.87 | 0.17 | 0.87 | 0.16 |
14950 | libgromacs_mpi.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 | 1.01 | 0.59 | 0.53 | 0.41 | 0.42 | 0.39 | 0.45 | 1.31 | 1.31 | 1.01 | 0.59 | 0.53 | 0.41 | 0.42 | 0.39 | 0.45 | 1.31 | 1.31 | 8.45 | 3.00 | 1.34 | 0.61 | 0.40 | 0.33 | 0.24 | 0.72 | 0.76 | 8.45 | 3.00 | 1.34 | 0.61 | 0.40 | 0.33 | 0.24 | 0.72 | 0.76 | 8.45 | 2.63 | 1.23 | 0.52 | 0.33 | 0.19 | 0.17 | 0.48 | 0.49 | 8.45 | 2.63 | 1.23 | 0.52 | 0.33 | 0.19 | 0.17 | 0.48 | 0.49 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 0 | 6.25 | 1 | 3.37 | 16 | 1 | 1.14 | 1.1 | 1.2 | 1.27 | 1.88 | 1.6 | 1.69 | 1.72 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 1.61 | 0 | 1.72 | 0 | 2.01 | 0 | 1.6 | 0 | 1.39 | 0 | 0.79 | 0.09 | 0.14 | 1.13 | 0.13 | 1.14 |
1395 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:104-145 [...] | .omp_outlined.#0xc138b0 | Innermost | 0.00 | 0.72 | 0.74 | 0.67 | 1.74 | 2.02 | 1.65 | 1.20 | 1.18 | 0.00 | 0.72 | 0.74 | 0.67 | 1.74 | 2.02 | 1.65 | 1.20 | 1.18 | | 3.26 | 1.75 | 0.91 | 2.00 | 1.13 | 0.69 | 0.63 | 0.67 | | 3.26 | 1.75 | 0.91 | 2.00 | 1.13 | 0.69 | 0.63 | 0.67 | | 3.17 | 1.73 | 0.86 | 1.38 | 0.99 | 0.62 | 0.44 | 0.45 | | 3.17 | 1.73 | 0.86 | 1.38 | 0.99 | 0.62 | 0.44 | 0.45 | | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 15.38 | 9.78 | 1.54 | 2.28 | 8.46 | 0 | 1.03 | 1.03 | 1.08 | 1.52 | 1.23 | 1.25 | 1.63 | 1.7 | 1 | 4 | 1 | 2 | 6 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
14948 | libgromacs_mpi.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 | 0.81 | 0.52 | 0.50 | 0.51 | 0.69 | 0.96 | 1.29 | 1.01 | 0.88 | 1.83 | 1.11 | 1.03 | 0.91 | 1.11 | 1.35 | 1.74 | 2.32 | 2.20 | 6.76 | 2.29 | 1.20 | 0.76 | 1.43 | 0.96 | 0.71 | 0.79 | 0.69 | 15.21 | 5.29 | 2.46 | 1.37 | 1.83 | 1.16 | 0.87 | 0.99 | 1.04 | 6.76 | 2.29 | 1.17 | 0.65 | 0.55 | 0.47 | 0.48 | 0.37 | 0.33 | 15.21 | 4.92 | 2.40 | 1.18 | 0.88 | 0.66 | 0.65 | 0.85 | 0.83 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 9.09 | 10.23 | 2 | 3.08 | 14.45 | 1 | 1 | 1.03 | 1.2 | 2.76 | 2.2 | 1.64 | 2.43 | 2.33 | NA | NA | NA | NA | NA | 1 | 0 | 1.48 | 0 | 1.44 | 0 | 1.3 | 0 | 0.78 | 0.16 | 0.45 | 0.53 | 0.22 | 1.01 | 0.14 | 0.86 | 0.16 | 0.74 |
1323 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:226-233 | copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | Single | 0.21 | 0.18 | 0.18 | 0.26 | 0.93 | 1.25 | 1.11 | 0.90 | 0.92 | 0.21 | 0.18 | 0.18 | 0.26 | 0.93 | 1.25 | 1.11 | 0.90 | 0.92 | 1.77 | 1.17 | 0.68 | 0.51 | 2.08 | 1.22 | 0.69 | 0.71 | 0.71 | 1.77 | 1.17 | 0.68 | 0.51 | 2.08 | 1.22 | 0.69 | 0.71 | 0.71 | 1.77 | 0.79 | 0.43 | 0.34 | 0.74 | 0.62 | 0.42 | 0.33 | 0.35 | 1.77 | 0.79 | 0.43 | 0.34 | 0.74 | 0.62 | 0.42 | 0.33 | 0.35 | 1 | 2 | 3 | 6 | 11 | 22 | 44 | 88 | 88 | 0 | 6.25 | 1.32 | 1 | 11.38 | 1 | 1.49 | 1.2 | 1.18 | 2.03 | 1.47 | 1.28 | 1.66 | 1.6 | 0 | 1 | 2 | 1 | 1 | 1 | 0 | 1.12 | 0 | 1.03 | 0 | 0.66 | 0.09 | 0.15 | 0.79 | 0.09 | 1.14 | 0.07 | 1.04 | 0.04 | 0.87 | 0.04 | 0.88 |
15263 | libgromacs_mpi.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 | 1.16 | 0.92 | 1.08 | 1.06 | 1.01 | 1.11 | 0.94 | 0.82 | 0.79 | 1.16 | 0.92 | 1.08 | 1.06 | 1.01 | 1.11 | 0.94 | 0.82 | 0.79 | 9.66 | 4.20 | 3.09 | 1.63 | 1.59 | 0.83 | 0.48 | 0.44 | 0.42 | 9.66 | 4.20 | 3.09 | 1.63 | 1.59 | 0.83 | 0.48 | 0.44 | 0.42 | 9.66 | 4.09 | 2.53 | 1.37 | 0.80 | 0.54 | 0.35 | 0.30 | 0.30 | 9.66 | 4.09 | 2.53 | 1.37 | 0.80 | 0.54 | 0.35 | 0.30 | 0.30 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 99.81 | 95.96 | 1.01 | 1 | 1 | 1 | 1.03 | 1.23 | 1.22 | 2.08 | 1.64 | 1.54 | 1.68 | 1.61 | 1 | 0 | 3 | 0 | 37 | 1 | 0 | 1.18 | 0 | 0.95 | 0.05 | 0.88 | 0.13 | 0.75 | 0.25 | 0.56 | 0.49 | 0.43 | 0.54 | 0.25 | 0.61 | 0.25 | 0.59 |
17547 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:358-400 [...] | .omp_outlined..2 | InBetween | 2.43 | 2.33 | 2.47 | 2.39 | 2.17 | 1.51 | 1.14 | 0.81 | 0.81 | 2.43 | 2.33 | 2.47 | 2.39 | 2.17 | 1.51 | 1.14 | 0.81 | 0.81 | 20.23 | 12.10 | 6.10 | 4.17 | 2.19 | 0.95 | 0.53 | 0.42 | 0.40 | 20.23 | 12.10 | 6.10 | 4.17 | 2.19 | 0.95 | 0.53 | 0.42 | 0.40 | 20.23 | 10.34 | 5.78 | 3.08 | 1.71 | 0.74 | 0.43 | 0.30 | 0.30 | 20.23 | 10.34 | 5.78 | 3.08 | 1.71 | 0.74 | 0.43 | 0.30 | 0.30 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 80.17 | 21.69 | 1.46 | 1.29 | 3.37 | 1 | 1.17 | 1.06 | 1.39 | 1.34 | 1.38 | 1.39 | 1.6 | 1.49 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0.05 | 0.87 | 0.31 | 0.82 | 0.43 | 0.74 | 0.57 | 0.85 | 0.22 | 0.74 | 0.3 | 0.53 | 0.38 | 0.52 | 0.39 |
14986 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:641-641 | .omp_outlined..4#0xc16230 | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.70 | 0.77 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.70 | 0.77 | | | | | | | | 0.44 | 0.49 | | | | | | | | 0.44 | 0.49 | | | | | | | | 0.26 | 0.29 | | | | | | | | 0.26 | 0.29 | | | | | | | | 128 | 128 | 100 | 25 | 1 | 1 | 2.4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.95 | 1.89 | 0 | 2 | 0 | 0 | 0 | | | | | | | | | | | | | | | 1 | 0 | 1 | 0 |
14954 | libgromacs_mpi.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 | 0.00 | 0.44 | 0.53 | 0.54 | 0.61 | 0.67 | 0.70 | 0.64 | 0.66 | 0.00 | 0.44 | 0.53 | 0.54 | 0.61 | 0.67 | 0.70 | 0.64 | 0.66 | | 2.08 | 1.60 | 0.85 | 0.74 | 0.47 | 0.36 | 0.45 | 0.50 | | 2.08 | 1.60 | 0.85 | 0.74 | 0.47 | 0.36 | 0.45 | 0.50 | | 1.96 | 1.24 | 0.69 | 0.48 | 0.33 | 0.26 | 0.24 | 0.25 | | 1.96 | 1.24 | 0.69 | 0.48 | 0.33 | 0.26 | 0.24 | 0.25 | | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 27.78 | 11.11 | 1 | 1.16 | 5.33 | 0 | 1.06 | 1.3 | 1.27 | 1.61 | 1.55 | 1.55 | 2.15 | 2.29 | 0 | 1 | 0 | 5 | 2 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
17554 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:277-975 [...] | .omp_outlined..2 | InBetween | 1.49 | 1.44 | 1.58 | 2.79 | 1.42 | 1.12 | 0.83 | 0.60 | 0.56 | 1.49 | 1.44 | 1.58 | 2.79 | 1.42 | 1.12 | 0.83 | 0.60 | 0.56 | 12.46 | 7.80 | 4.32 | 4.72 | 1.43 | 0.63 | 0.37 | 0.32 | 0.33 | 12.46 | 7.80 | 4.32 | 4.72 | 1.43 | 0.63 | 0.37 | 0.32 | 0.33 | 12.46 | 6.37 | 3.68 | 3.60 | 1.13 | 0.55 | 0.31 | 0.22 | 0.21 | 12.46 | 6.37 | 3.68 | 3.60 | 1.13 | 0.55 | 0.31 | 0.22 | 0.21 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 8.66 | 8.02 | 1 | 2.41 | 6.98 | 1 | 1.23 | 1.18 | 1.35 | 1.34 | 1.23 | 1.35 | 1.66 | 1.72 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0.03 | 0.85 | 0.24 | 0.43 | 1.58 | 0.69 | 0.44 | 0.71 | 0.33 | 0.63 | 0.31 | 0.44 | 0.34 | 0.46 | 0.31 |
15389 | libgromacs_mpi.so.9.0.0 - update.cpp:1703-1706 [...] | .omp_outlined..65 | Single | 0.11 | 0.13 | 0.14 | 0.21 | 0.49 | 0.77 | 0.61 | 0.56 | 0.55 | 0.11 | 0.13 | 0.14 | 0.21 | 0.49 | 0.77 | 0.61 | 0.56 | 0.55 | 0.95 | 0.61 | 0.36 | 0.31 | 0.68 | 0.47 | 0.30 | 0.30 | 0.31 | 0.95 | 0.61 | 0.36 | 0.31 | 0.68 | 0.47 | 0.30 | 0.30 | 0.31 | 0.95 | 0.59 | 0.32 | 0.28 | 0.39 | 0.38 | 0.23 | 0.21 | 0.21 | 0.95 | 0.59 | 0.32 | 0.28 | 0.39 | 0.38 | 0.23 | 0.21 | 0.21 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 0 | 8.33 | 1 | 1 | 5.65 | 1 | 1.04 | 1.14 | 1.17 | 1.85 | 1.35 | 1.46 | 1.62 | 1.68 | 2 | 0 | 2 | 0 | 0 | 1 | 0 | 0.81 | 0.03 | 0.74 | 0.03 | 0.43 | 0.12 | 0.15 | 0.41 | 0.08 | 0.71 | 0.06 | 0.57 | 0.04 | 0.54 | 0.04 | 0.53 |
1610 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:1086-1088 [...] | .omp_outlined..30 | Innermost | 0.00 | 0.00 | 0.03 | 0.13 | 0.26 | 0.23 | 0.55 | 0.55 | 0.59 | 0.00 | 0.00 | 0.03 | 0.13 | 0.26 | 0.23 | 0.55 | 0.55 | 0.59 | | | 0.13 | 0.27 | 0.39 | 0.24 | 0.42 | 0.58 | 0.72 | | | 0.13 | 0.27 | 0.39 | 0.24 | 0.42 | 0.58 | 0.72 | | | 0.08 | 0.16 | 0.20 | 0.11 | 0.21 | 0.20 | 0.22 | | | 0.08 | 0.16 | 0.20 | 0.11 | 0.21 | 0.20 | 0.22 | | | 3 | 7 | 14 | 28 | 63 | 126 | 125 | 100 | 100 | 1 | 1 | 1 | 0 | 0 | 1.29 | 1.47 | 1.76 | 2 | 2.26 | 3.22 | 3.6 | 0 | 1 | 0 | 0 | 1 | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
14984 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:639-641 | .omp_outlined..4#0xc16230 | Innermost | 0.00 | 0.07 | 0.11 | 0.15 | 0.23 | 0.26 | 0.26 | 0.53 | 0.57 | 0.00 | 0.07 | 0.11 | 0.15 | 0.23 | 0.26 | 0.26 | 0.53 | 0.57 | | 0.33 | 0.41 | 0.24 | 0.25 | 0.18 | 0.18 | 0.39 | 0.36 | | 0.33 | 0.41 | 0.24 | 0.25 | 0.18 | 0.18 | 0.39 | 0.36 | | 0.32 | 0.25 | 0.19 | 0.18 | 0.13 | 0.10 | 0.20 | 0.22 | | 0.32 | 0.25 | 0.19 | 0.18 | 0.13 | 0.10 | 0.20 | 0.22 | | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 0 | 6.25 | 1 | 1 | 9.6 | 0 | 1.03 | 1.64 | 1.28 | 1.43 | 1.53 | 2.09 | 2.25 | 1.9 | 0 | 2 | 0 | 0 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
844 | libgromacs_mpi.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 | 2.58 | 2.44 | 2.33 | 2.17 | 1.77 | 1.52 | 1.01 | 0.53 | 0.51 | 2.58 | 2.44 | 2.33 | 2.17 | 1.77 | 1.52 | 1.01 | 0.53 | 0.51 | 21.49 | 15.10 | 8.08 | 4.35 | 2.44 | 1.42 | 0.87 | 0.50 | 0.50 | 21.49 | 15.10 | 8.08 | 4.35 | 2.44 | 1.42 | 0.87 | 0.50 | 0.50 | 21.49 | 10.83 | 5.46 | 2.79 | 1.40 | 0.74 | 0.38 | 0.19 | 0.19 | 21.49 | 10.83 | 5.46 | 2.79 | 1.40 | 0.74 | 0.38 | 0.19 | 0.19 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 88.67 | 85.3 | 1 | 1 | 1.04 | 1 | 1.4 | 1.49 | 1.6 | 1.83 | 2.07 | 2.6 | 2.93 | 2.93 | 2 | 0 | 1 | 3 | 3 | 1 | 0 | 0.99 | 0.02 | 0.98 | 0.04 | 0.96 | 0.08 | 0.96 | 0.07 | 0.9 | 0.15 | 0.89 | 0.11 | 0.86 | 0.07 | 0.88 | 0.06 |
4234 | libgromacs_mpi.so.9.0.0 - threaded_force_buffer.cpp:78-78 [...] | gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies() | Single | 0.12 | 0.17 | 0.25 | 0.42 | 0.42 | 0.29 | 0.47 | 0.44 | 0.43 | 0.12 | 0.17 | 0.25 | 0.42 | 0.42 | 0.29 | 0.47 | 0.44 | 0.43 | 1.04 | 0.78 | 0.68 | 0.75 | 0.40 | 0.41 | 0.40 | 0.32 | 0.28 | 1.04 | 0.78 | 0.68 | 0.75 | 0.40 | 0.41 | 0.40 | 0.32 | 0.28 | 1.04 | 0.75 | 0.59 | 0.54 | 0.34 | 0.14 | 0.18 | 0.16 | 0.16 | 1.04 | 0.75 | 0.59 | 0.54 | 0.34 | 0.14 | 0.18 | 0.16 | 0.16 | 1 | 2 | 4 | 8 | 16 | 32 | 63 | 128 | 128 | 100 | 50 | 1 | 1 | 2 | 1 | 1.04 | 1.16 | 1.41 | 1.27 | 3.12 | 2.51 | 2.23 | 1.98 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0.69 | 0.05 | 0.44 | 0.14 | 0.24 | 0.32 | 0.19 | 0.34 | 0.23 | 0.22 | 0.09 | 0.43 | 0.05 | 0.42 | 0.05 | 0.41 |
1612 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:1171-1175 [...] | .omp_outlined..30 | Innermost | 0.00 | 0.01 | 0.03 | 0.04 | 0.11 | 0.18 | 0.24 | 0.37 | 0.36 | 0.00 | 0.01 | 0.03 | 0.04 | 0.11 | 0.18 | 0.24 | 0.37 | 0.36 | | 0.05 | 0.08 | 0.08 | 0.17 | 0.15 | 0.19 | 0.40 | 0.36 | | 0.05 | 0.08 | 0.08 | 0.17 | 0.15 | 0.19 | 0.40 | 0.36 | | 0.05 | 0.06 | 0.06 | 0.08 | 0.09 | 0.09 | 0.14 | 0.14 | | 0.05 | 0.06 | 0.06 | 0.08 | 0.09 | 0.09 | 0.14 | 0.14 | | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 29.17 | 15.36 | 2.88 | 1 | 9.52 | 0 | 1.22 | 1.28 | 1.51 | 2.2 | 1.87 | 2.4 | 3.32 | 2.99 | 1 | 1 | 0.5 | 0 | 0.5 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
16790 | libgromacs_mpi.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 | 1.04 | 0.86 | 0.78 | 0.73 | 0.63 | 0.59 | 0.45 | 0.35 | 0.35 | 1.09 | 0.92 | 0.84 | 0.79 | 0.70 | 0.63 | 0.48 | 0.37 | 0.36 | 8.63 | 3.97 | 2.01 | 1.38 | 0.78 | 0.39 | 0.26 | 0.22 | 0.26 | 9.10 | 4.22 | 2.10 | 1.46 | 0.86 | 0.40 | 0.27 | 0.24 | 0.27 | 8.63 | 3.83 | 1.83 | 0.95 | 0.50 | 0.29 | 0.17 | 0.13 | 0.13 | 9.10 | 4.08 | 1.96 | 1.02 | 0.55 | 0.31 | 0.18 | 0.13 | 0.14 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 88.99 | 57.26 | 1.01 | 1.06 | 1.29 | 1 | 1.04 | 1.11 | 1.49 | 1.65 | 1.45 | 1.72 | 1.92 | 2.23 | 2 | 0 | 3 | 0.5 | 6 | 1 | 0 | 1.13 | 0 | 1.18 | 0 | 1.14 | 0 | 1.08 | 0 | 0.93 | 0.04 | 0.8 | 0.09 | 0.52 | 0.17 | 0.51 | 0.17 |
840 | libgromacs_mpi.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 | 1.65 | 1.59 | 1.45 | 1.35 | 1.14 | 0.94 | 0.62 | 0.32 | 0.32 | 1.65 | 1.59 | 1.45 | 1.35 | 1.14 | 0.94 | 0.62 | 0.32 | 0.32 | 13.71 | 7.72 | 4.07 | 2.18 | 1.13 | 0.60 | 0.32 | 0.19 | 0.19 | 13.71 | 7.72 | 4.07 | 2.18 | 1.13 | 0.60 | 0.32 | 0.19 | 0.19 | 13.71 | 7.05 | 3.40 | 1.74 | 0.90 | 0.46 | 0.23 | 0.12 | 0.12 | 13.71 | 7.05 | 3.40 | 1.74 | 0.90 | 0.46 | 0.23 | 0.12 | 0.12 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 87 | 81.1 | 1 | 1 | 1.08 | 1 | 1.1 | 1.21 | 1.28 | 1.32 | 1.41 | 1.53 | 1.79 | 1.7 | 3 | 1 | 0 | 6 | 1 | 1 | 0 | 0.97 | 0.04 | 1.01 | 0 | 0.98 | 0.02 | 0.95 | 0.06 | 0.93 | 0.06 | 0.92 | 0.05 | 0.92 | 0.03 | 0.88 | 0.04 |
2672 | libgromacs_mpi.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 | 1.08 | 1.01 | 0.97 | 0.91 | 0.80 | 0.65 | 0.46 | 0.31 | 0.32 | 1.08 | 1.01 | 0.97 | 0.91 | 0.80 | 0.65 | 0.46 | 0.31 | 0.32 | 8.98 | 4.56 | 2.26 | 1.18 | 0.72 | 0.37 | 0.20 | 0.17 | 0.18 | 8.98 | 4.56 | 2.26 | 1.18 | 0.72 | 0.37 | 0.20 | 0.17 | 0.18 | 8.98 | 4.48 | 2.27 | 1.17 | 0.63 | 0.32 | 0.17 | 0.11 | 0.12 | 8.98 | 4.48 | 2.27 | 1.17 | 0.63 | 0.32 | 0.17 | 0.11 | 0.12 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 95.45 | 89.2 | 1.05 | 1 | 1 | 1 | 1.02 | 1.01 | 1.04 | 1.19 | 1.25 | 1.33 | 1.63 | 1.7 | 1 | 1 | 0 | 2 | 0 | 1 | 0 | 1 | -0 | 0.99 | 0.01 | 0.96 | 0.03 | 0.89 | 0.09 | 0.88 | 0.08 | 0.81 | 0.09 | 0.61 | 0.12 | 0.59 | 0.13 |
17546 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:445-447 | .omp_outlined..2 | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.30 | 0.31 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.30 | 0.31 | | | | | | | | 0.22 | 0.23 | | | | | | | | 0.22 | 0.23 | | | | | | | | 0.11 | 0.12 | | | | | | | | 0.11 | 0.12 | | | | | | | | 128 | 128 | 100 | 25 | 1 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.26 | 2.26 | 0 | 2 | 0 | 0 | 0 | | | | | | | | | | | | | | | 1 | 0 | 1 | 0 |
15415 | libgromacs_mpi.so.9.0.0 - update.cpp:498-501 [...] | .omp_outlined..70 | Single | 0.17 | 0.29 | 0.52 | 0.87 | 0.49 | 0.32 | 0.31 | 0.28 | 0.28 | 0.17 | 0.29 | 0.52 | 0.87 | 0.49 | 0.32 | 0.31 | 0.28 | 0.28 | 1.43 | 1.38 | 1.27 | 1.17 | 0.43 | 0.24 | 0.20 | 0.19 | 0.17 | 1.43 | 1.38 | 1.27 | 1.17 | 0.43 | 0.24 | 0.20 | 0.19 | 0.17 | 1.43 | 1.30 | 1.22 | 1.12 | 0.39 | 0.16 | 0.11 | 0.10 | 0.11 | 1.43 | 1.30 | 1.22 | 1.12 | 0.39 | 0.16 | 0.11 | 0.10 | 0.11 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 84.62 | 86.54 | 1.11 | 1 | 1.1 | 1 | 1.06 | 1.05 | 1.07 | 1.17 | 1.67 | 1.95 | 2.1 | 1.84 | 2 | 5 | 0 | 0 | 0 | 1 | 0 | 0.55 | 0.13 | 0.29 | 0.37 | 0.16 | 0.73 | 0.23 | 0.38 | 0.29 | 0.23 | 0.19 | 0.25 | 0.11 | 0.25 | 0.1 | 0.25 |
838 | libgromacs_mpi.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 | 1.37 | 1.21 | 1.22 | 1.12 | 0.95 | 0.79 | 0.52 | 0.27 | 0.26 | 1.37 | 1.21 | 1.22 | 1.12 | 0.95 | 0.79 | 0.52 | 0.27 | 0.26 | 11.41 | 7.40 | 4.20 | 2.44 | 1.48 | 0.80 | 0.43 | 0.27 | 0.27 | 11.41 | 7.40 | 4.20 | 2.44 | 1.48 | 0.80 | 0.43 | 0.27 | 0.27 | 11.41 | 5.35 | 2.84 | 1.45 | 0.75 | 0.39 | 0.19 | 0.10 | 0.10 | 11.41 | 5.35 | 2.84 | 1.45 | 0.75 | 0.39 | 0.19 | 0.10 | 0.10 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 87.87 | 82.37 | 1 | 1 | 1.07 | 1 | 1.39 | 1.49 | 1.73 | 2.06 | 2.23 | 2.51 | 3.11 | 3.15 | 3 | 1 | 0 | 6 | 1 | 1 | 0 | 1.07 | 0 | 1 | -0 | 0.98 | 0.02 | 0.95 | 0.05 | 0.92 | 0.06 | 0.92 | 0.04 | 0.91 | 0.02 | 0.93 | 0.02 |
17642 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:853-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.01 | 0.02 | 0.01 | 0.01 | 0.01 | 0.02 | 0.09 | 0.26 | 0.30 | 0.01 | 0.02 | 0.01 | 0.01 | 0.01 | 0.02 | 0.09 | 0.26 | 0.30 | 0.12 | 0.07 | 0.05 | 0.02 | 0.03 | 0.02 | 0.11 | 0.28 | 0.39 | 0.12 | 0.07 | 0.05 | 0.02 | 0.03 | 0.02 | 0.11 | 0.28 | 0.39 | 0.12 | 0.07 | 0.03 | 0.01 | 0.01 | 0.01 | 0.03 | 0.09 | 0.11 | 0.12 | 0.07 | 0.03 | 0.01 | 0.01 | 0.01 | 0.03 | 0.09 | 0.11 | 1 | 2 | 4 | 8 | 14 | 24 | 63 | 96 | 96 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1.07 | 1.48 | 1.74 | 2.12 | 1.85 | 3.31 | 2.53 | 2.92 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0.86 | 0 | 0.88 | 0 | 1.02 | -0 | 0.69 | 0 | 0.43 | 0.01 | 0.05 | 0.09 | 0.01 | 0.25 | 0.01 | 0.3 |
1388 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:172-174 | .omp_outlined.#0xc138b0 | Innermost | 0.00 | 0.15 | 0.16 | 0.19 | 0.25 | 0.45 | 0.37 | 0.24 | 0.23 | 0.00 | 0.15 | 0.16 | 0.19 | 0.25 | 0.45 | 0.37 | 0.24 | 0.23 | | 0.67 | 0.40 | 0.29 | 0.25 | 0.30 | 0.19 | 0.14 | 0.14 | | 0.67 | 0.40 | 0.29 | 0.25 | 0.30 | 0.19 | 0.14 | 0.14 | | 0.65 | 0.37 | 0.24 | 0.20 | 0.22 | 0.14 | 0.09 | 0.09 | | 0.65 | 0.37 | 0.24 | 0.20 | 0.22 | 0.14 | 0.09 | 0.09 | | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 0 | 6.25 | 1 | 1 | 6.4 | 0 | 1.03 | 1.09 | 1.22 | 1.29 | 1.47 | 1.48 | 1.81 | 1.84 | 0 | 2 | 0 | 0 | 1 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
17636 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:916-918 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.57 | 0.54 | 0.63 | 0.50 | 0.30 | 0.28 | 0.39 | 0.24 | 0.25 | 0.57 | 0.54 | 0.63 | 0.50 | 0.30 | 0.28 | 0.39 | 0.24 | 0.25 | 4.71 | 2.52 | 2.25 | 1.01 | 0.30 | 0.18 | 0.23 | 0.20 | 0.17 | 4.71 | 2.52 | 2.25 | 1.01 | 0.30 | 0.18 | 0.23 | 0.20 | 0.17 | 4.71 | 2.40 | 1.48 | 0.64 | 0.24 | 0.14 | 0.15 | 0.09 | 0.09 | 4.71 | 2.40 | 1.48 | 0.64 | 0.24 | 0.14 | 0.15 | 0.09 | 0.09 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1.05 | 1.54 | 1.62 | 1.33 | 1.43 | 1.73 | 2.68 | 2.09 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0.98 | 0.01 | 0.8 | 0.13 | 0.92 | 0.04 | 1.24 | 0 | 1.08 | 0 | 0.51 | 0.19 | 0.43 | 0.14 | 0.39 | 0.15 |
835 | libgromacs_mpi.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 | 1.01 | 0.99 | 0.97 | 0.84 | 0.75 | 0.59 | 0.43 | 0.23 | 0.22 | 1.01 | 0.99 | 0.97 | 0.84 | 0.75 | 0.59 | 0.43 | 0.23 | 0.22 | 8.42 | 5.35 | 2.66 | 1.43 | 0.84 | 0.41 | 0.29 | 0.17 | 0.16 | 8.42 | 5.35 | 2.66 | 1.43 | 0.84 | 0.41 | 0.29 | 0.17 | 0.16 | 8.42 | 4.38 | 2.26 | 1.08 | 0.59 | 0.29 | 0.16 | 0.08 | 0.08 | 8.42 | 4.38 | 2.26 | 1.08 | 0.59 | 0.29 | 0.16 | 0.08 | 0.08 | 1 | 2 | 4 | 8 | 16 | 32 | 60 | 110 | 112 | 96.81 | 86.37 | 1 | 1 | 1.09 | 1 | 1.22 | 1.19 | 1.36 | 1.49 | 1.54 | 1.91 | 1.99 | 1.93 | 2 | 0 | 1 | 2 | 3 | 1 | 0 | 0.96 | 0.04 | 0.93 | 0.07 | 0.98 | 0.02 | 0.89 | 0.08 | 0.92 | 0.05 | 0.83 | 0.07 | 0.79 | 0.05 | 0.81 | 0.04 |
17635 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:916-918 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.45 | 0.48 | 0.56 | 0.45 | 0.28 | 0.25 | 0.37 | 0.22 | 0.22 | 0.45 | 0.48 | 0.56 | 0.45 | 0.28 | 0.25 | 0.37 | 0.22 | 0.22 | 3.76 | 2.33 | 2.16 | 0.84 | 0.27 | 0.16 | 0.18 | 0.15 | 0.15 | 3.76 | 2.33 | 2.16 | 0.84 | 0.27 | 0.16 | 0.18 | 0.15 | 0.15 | 3.76 | 2.12 | 1.30 | 0.57 | 0.22 | 0.12 | 0.14 | 0.08 | 0.08 | 3.76 | 2.12 | 1.30 | 0.57 | 0.22 | 0.12 | 0.14 | 0.08 | 0.08 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1.1 | 1.67 | 1.51 | 1.3 | 1.43 | 1.47 | 2.16 | 2.11 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0.89 | 0.05 | 0.72 | 0.15 | 0.82 | 0.08 | 1.06 | 0 | 0.97 | 0.01 | 0.43 | 0.21 | 0.36 | 0.14 | 0.36 | 0.14 |
14926 | libgromacs_mpi.so.9.0.0 - lincs.cpp:845-857 [...] | .omp_outlined..37 | Single | 0.47 | 0.43 | 0.52 | 0.45 | 0.42 | 0.37 | 0.30 | 0.21 | 0.20 | 0.47 | 0.43 | 0.52 | 0.45 | 0.42 | 0.37 | 0.30 | 0.21 | 0.20 | 3.88 | 1.90 | 1.45 | 0.64 | 0.55 | 0.25 | 0.15 | 0.13 | 0.11 | 3.88 | 1.90 | 1.45 | 0.64 | 0.55 | 0.25 | 0.15 | 0.13 | 0.11 | 3.88 | 1.89 | 1.22 | 0.58 | 0.33 | 0.18 | 0.11 | 0.08 | 0.08 | 3.88 | 1.89 | 1.22 | 0.58 | 0.33 | 0.18 | 0.11 | 0.08 | 0.08 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 77.46 | 66.73 | 1.02 | 1 | 1.2 | 1 | 1.01 | 1.2 | 1.13 | 1.74 | 1.47 | 1.49 | 1.9 | 1.71 | 1 | 5 | 4 | 0 | 11 | 1 | 0 | 1.03 | 0 | 0.8 | 0.11 | 0.83 | 0.08 | 0.73 | 0.11 | 0.66 | 0.13 | 0.54 | 0.14 | 0.39 | 0.13 | 0.4 | 0.12 |
1425 | libgromacs_mpi.so.9.0.0 - sim_util.cpp:475-475 [...] | .omp_outlined.#0xb2b860 | Single | 0.00 | 0.07 | 0.08 | 0.13 | 0.29 | 0.38 | 0.30 | 0.20 | 0.20 | 0.00 | 0.07 | 0.08 | 0.13 | 0.29 | 0.38 | 0.30 | 0.20 | 0.20 | | 0.30 | 0.21 | 0.18 | 0.31 | 0.23 | 0.16 | 0.15 | 0.14 | | 0.30 | 0.21 | 0.18 | 0.31 | 0.23 | 0.16 | 0.15 | 0.14 | | 0.30 | 0.18 | 0.17 | 0.23 | 0.19 | 0.11 | 0.08 | 0.08 | | 0.30 | 0.18 | 0.17 | 0.23 | 0.19 | 0.11 | 0.08 | 0.08 | | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 50 | 9.38 | 2 | 1 | 6.86 | 0 | 1.02 | 1.21 | 1.11 | 1.43 | 1.35 | 1.59 | 2.26 | 2.08 | 1 | 0 | 1 | 0 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
16801 | libgromacs_mpi.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 | 0.96 | 0.85 | 0.85 | 0.75 | 0.62 | 0.52 | 0.37 | 0.20 | 0.20 | 1.09 | 0.99 | 0.96 | 0.88 | 0.73 | 0.59 | 0.43 | 0.24 | 0.23 | 8.02 | 3.87 | 1.99 | 1.06 | 0.58 | 0.34 | 0.19 | 0.12 | 0.15 | 9.09 | 4.52 | 2.27 | 1.24 | 0.65 | 0.38 | 0.21 | 0.14 | 0.16 | 8.02 | 3.79 | 1.98 | 0.97 | 0.49 | 0.26 | 0.14 | 0.07 | 0.08 | 9.09 | 4.38 | 2.25 | 1.13 | 0.58 | 0.29 | 0.16 | 0.09 | 0.09 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 96.8 | 93.68 | 1.03 | 1 | 1.03 | 1 | 1.02 | 1.02 | 1.13 | 1.24 | 1.46 | 1.48 | 1.73 | 2.11 | 3 | 0 | 2 | 2 | 0 | 1 | 0 | 1.06 | 0 | 1.02 | 0 | 1.04 | 0 | 1.03 | 0 | 0.98 | 0.01 | 0.9 | 0.04 | 0.84 | 0.03 | 0.81 | 0.04 |
834 | libgromacs_mpi.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 | 0.84 | 0.86 | 0.79 | 0.72 | 0.59 | 0.51 | 0.34 | 0.19 | 0.18 | 55.90 | 52.70 | 50.37 | 46.69 | 38.65 | 32.11 | 21.91 | 11.67 | 11.22 | 6.97 | 4.02 | 2.15 | 1.34 | 0.69 | 0.49 | 0.21 | 0.13 | 0.13 | 466.01 | 240.27 | 119.70 | 59.69 | 30.07 | 15.09 | 7.74 | 4.25 | 4.23 | 6.97 | 3.81 | 1.85 | 0.93 | 0.46 | 0.25 | 0.13 | 0.07 | 0.07 | 466.01 | 233.65 | 117.80 | 60.14 | 30.56 | 15.74 | 8.19 | 4.28 | 4.23 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 68.67 | 41.67 | 1.27 | 1.03 | 1.39 | 1 | 1.06 | 1.17 | 1.49 | 1.57 | 2.1 | 1.81 | 2.16 | 2.14 | NA | NA | NA | NA | NA | 1 | 0 | 0.92 | 0.07 | 0.94 | 0.04 | 0.94 | 0.04 | 0.94 | 0.04 | 0.86 | 0.07 | 0.86 | 0.05 | 0.8 | 0.04 | 0.8 | 0.04 |
14251 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:537-539 | .omp_outlined..3#0xc01c30 | Innermost | 0.02 | 0.03 | 0.04 | 0.03 | 0.03 | 0.03 | 0.14 | 0.17 | 0.18 | 0.02 | 0.03 | 0.04 | 0.03 | 0.03 | 0.03 | 0.14 | 0.17 | 0.18 | 0.16 | 0.16 | 0.09 | 0.04 | 0.04 | 0.06 | 0.14 | 0.16 | 0.14 | 0.16 | 0.16 | 0.09 | 0.04 | 0.04 | 0.06 | 0.14 | 0.16 | 0.14 | 0.16 | 0.14 | 0.09 | 0.03 | 0.02 | 0.02 | 0.05 | 0.06 | 0.07 | 0.16 | 0.14 | 0.09 | 0.03 | 0.02 | 0.02 | 0.05 | 0.06 | 0.07 | 1 | 2 | 4 | 8 | 15 | 27 | 58 | 96 | 91 | 0 | 6.25 | 1 | 1 | 16 | 1 | 1.19 | 1.12 | 1.33 | 1.88 | 3.27 | 2.67 | 2.22 | 1.62 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0.59 | 0.01 | 0.47 | 0.02 | 0.58 | 0.01 | 0.48 | 0.01 | 0.3 | 0.02 | 0.05 | 0.13 | 0.02 | 0.16 | 0.02 | 0.18 |
4165 | libgromacs_mpi.so.9.0.0 - threaded_force_buffer.cpp:209-211 [...] | .omp_outlined..17 | Innermost | 0.00 | 0.04 | 0.11 | 0.12 | 0.17 | 0.15 | 0.17 | 0.15 | 0.14 | 0.00 | 0.04 | 0.11 | 0.12 | 0.17 | 0.15 | 0.17 | 0.15 | 0.14 | | 0.20 | 0.37 | 0.30 | 0.23 | 0.18 | 0.16 | 0.17 | 0.14 | | 0.20 | 0.37 | 0.30 | 0.23 | 0.18 | 0.16 | 0.17 | 0.14 | | 0.20 | 0.25 | 0.16 | 0.14 | 0.07 | 0.06 | 0.06 | 0.05 | | 0.20 | 0.25 | 0.16 | 0.14 | 0.07 | 0.06 | 0.06 | 0.05 | | 2 | 4 | 8 | 16 | 32 | 64 | 126 | 127 | 40 | 12.5 | 1 | 2.12 | 9.6 | 0 | 1.01 | 1.49 | 1.98 | 1.79 | 2.61 | 2.82 | 3.52 | 3.04 | 1 | 1 | 0 | 0 | 1 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
14921 | libgromacs_mpi.so.9.0.0 - lincs.cpp:966-992 [...] | .omp_outlined..37 | Innermost | 0.21 | 0.21 | 0.20 | 0.19 | 0.20 | 0.21 | 0.16 | 0.13 | 0.12 | 0.21 | 0.21 | 0.20 | 0.19 | 0.20 | 0.21 | 0.16 | 0.13 | 0.12 | 1.79 | 1.00 | 0.50 | 0.26 | 0.23 | 0.18 | 0.11 | 0.08 | 0.09 | 1.79 | 1.00 | 0.50 | 0.26 | 0.23 | 0.18 | 0.11 | 0.08 | 0.09 | 1.79 | 0.93 | 0.46 | 0.24 | 0.16 | 0.10 | 0.06 | 0.05 | 0.05 | 1.79 | 0.93 | 0.46 | 0.24 | 0.16 | 0.10 | 0.06 | 0.05 | 0.05 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 68.57 | 58.39 | 1.02 | 1 | 1.35 | 1 | 1.07 | 1.09 | 1.14 | 1.55 | 1.93 | 2 | 2.07 | 2.16 | 1 | 4 | 4 | 0 | 9 | 1 | 0 | 0.96 | 0.01 | 0.98 | 0 | 0.93 | 0.01 | 0.72 | 0.06 | 0.55 | 0.09 | 0.45 | 0.09 | 0.3 | 0.09 | 0.3 | 0.09 |
1757 | libgromacs_mpi.so.9.0.0 - pairlist_simd_2xmm.h:130-174 [...] | .omp_outlined..9#0x65dd70 | Innermost | 0.48 | 0.46 | 0.43 | 0.42 | 0.34 | 0.30 | 0.20 | 0.11 | 0.10 | 0.48 | 0.46 | 0.43 | 0.42 | 0.34 | 0.30 | 0.20 | 0.11 | 0.10 | 3.99 | 2.09 | 1.12 | 0.57 | 0.33 | 0.19 | 0.11 | 0.08 | 0.08 | 3.99 | 2.09 | 1.12 | 0.57 | 0.33 | 0.19 | 0.11 | 0.08 | 0.08 | 3.99 | 2.05 | 1.01 | 0.54 | 0.27 | 0.15 | 0.07 | 0.04 | 0.04 | 3.99 | 2.05 | 1.01 | 0.54 | 0.27 | 0.15 | 0.07 | 0.04 | 0.04 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 77.24 | 43.84 | 1.06 | 1.18 | 1.49 | 1 | 1.02 | 1.12 | 1.08 | 1.3 | 1.41 | 1.57 | 2.23 | 2.42 | 2 | 0 | 0 | 1.5 | 0 | 1 | 0 | 0.97 | 0.01 | 0.99 | 0 | 0.92 | 0.03 | 0.92 | 0.03 | 0.86 | 0.04 | 0.83 | 0.03 | 0.77 | 0.03 | 0.79 | 0.02 |
17097 | libgromacs_mpi.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 | 0.57 | 0.51 | 0.48 | 0.45 | 0.36 | 0.31 | 0.20 | 0.11 | 0.11 | 0.77 | 0.70 | 0.64 | 0.58 | 0.47 | 0.39 | 0.26 | 0.14 | 0.14 | 4.73 | 2.33 | 1.21 | 0.68 | 0.34 | 0.20 | 0.13 | 0.07 | 0.08 | 6.46 | 3.17 | 1.61 | 0.81 | 0.43 | 0.22 | 0.14 | 0.09 | 0.09 | 4.73 | 2.26 | 1.11 | 0.57 | 0.29 | 0.15 | 0.08 | 0.04 | 0.04 | 6.46 | 3.12 | 1.49 | 0.75 | 0.37 | 0.19 | 0.10 | 0.05 | 0.05 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 128 | 84.33 | 45.45 | 1.02 | 1.09 | 1.66 | 1 | 1.03 | 1.09 | 1.21 | 1.26 | 1.45 | 1.85 | 2.16 | 2.17 | 2.5 | 0 | 2 | 1 | 3 | 1 | 0 | 1.05 | 0 | 1.06 | 0 | 1.03 | 0 | 1.03 | 0 | 0.97 | 0.01 | 0.98 | 0 | 0.94 | 0.01 | 0.89 | 0.01 |
1751 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:162-4104 [...] | .omp_outlined..9#0x65dd70 | InBetween | 0.44 | 0.43 | 0.39 | 0.35 | 0.28 | 0.24 | 0.17 | 0.09 | 0.08 | 1.62 | 1.56 | 1.49 | 1.40 | 1.13 | 0.97 | 0.67 | 0.36 | 0.34 | 3.66 | 1.91 | 1.01 | 0.46 | 0.27 | 0.15 | 0.10 | 0.06 | 0.07 | 13.53 | 7.09 | 3.63 | 1.91 | 0.92 | 0.50 | 0.29 | 0.18 | 0.16 | 3.66 | 1.89 | 0.90 | 0.45 | 0.22 | 0.12 | 0.06 | 0.03 | 0.03 | 13.53 | 6.92 | 3.49 | 1.80 | 0.90 | 0.47 | 0.25 | 0.13 | 0.13 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 126 | 8.33 | 10.16 | 3.31 | 2.49 | 6.5 | 1 | 1.02 | 1.13 | 1.05 | 1.26 | 1.38 | 1.72 | 2.17 | 2.53 | NA | NA | NA | NA | NA | 1 | 0 | 0.97 | 0.01 | 1.01 | -0 | 1.02 | 0 | 1.02 | 0 | 0.97 | 0.01 | 0.92 | 0.01 | 0.84 | 0.01 | 0.93 | 0.01 |
15264 | libgromacs_mpi.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 | 0.11 | 0.10 | 0.10 | 0.11 | 0.11 | 0.12 | 0.11 | 0.09 | 0.09 | 0.11 | 0.10 | 0.10 | 0.11 | 0.11 | 0.12 | 0.11 | 0.09 | 0.09 | 0.95 | 0.53 | 0.29 | 0.17 | 0.18 | 0.11 | 0.08 | 0.06 | 0.07 | 0.95 | 0.53 | 0.29 | 0.17 | 0.18 | 0.11 | 0.08 | 0.06 | 0.07 | 0.95 | 0.44 | 0.24 | 0.15 | 0.09 | 0.06 | 0.04 | 0.03 | 0.03 | 0.95 | 0.44 | 0.24 | 0.15 | 0.09 | 0.06 | 0.04 | 0.03 | 0.03 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 127 | 127 | 99.84 | 96.71 | 1.01 | 1 | 1 | 1 | 1.22 | 1.2 | 1.2 | 2.09 | 2.01 | 2.12 | 2.03 | 2.26 | 2 | 0 | 3 | 0 | 30 | 1 | 0 | 1.09 | 0 | 0.98 | 0 | 0.82 | 0.02 | 0.66 | 0.04 | 0.5 | 0.06 | 0.35 | 0.07 | 0.22 | 0.07 | 0.21 | 0.07 |
14925 | libgromacs_mpi.so.9.0.0 - lincs.cpp:1135-1137 [...] | .omp_outlined..37 | Innermost | 0.19 | 0.15 | 0.14 | 0.27 | 0.20 | 0.12 | 0.10 | 0.08 | 0.08 | 0.19 | 0.15 | 0.14 | 0.27 | 0.20 | 0.12 | 0.10 | 0.08 | 0.08 | 1.57 | 0.73 | 0.34 | 0.41 | 0.23 | 0.10 | 0.07 | 0.07 | 0.06 | 1.57 | 0.73 | 0.34 | 0.41 | 0.23 | 0.10 | 0.07 | 0.07 | 0.06 | 1.57 | 0.69 | 0.33 | 0.34 | 0.16 | 0.06 | 0.04 | 0.03 | 0.03 | 1.57 | 0.69 | 0.33 | 0.34 | 0.16 | 0.06 | 0.04 | 0.03 | 0.03 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 126 | 127 | 22.22 | 10.42 | 1 | 1.12 | 5.33 | 1 | 1.07 | 1.06 | 1.22 | 1.57 | 1.91 | 2.23 | 2.75 | 2.24 | 1 | 3 | 0 | 1 | 0 | 1 | 0 | 1.14 | 0 | 1.19 | 0 | 0.57 | 0.12 | 0.62 | 0.08 | 0.86 | 0.02 | 0.65 | 0.04 | 0.4 | 0.05 | 0.41 | 0.05 |
17095 | libgromacs_mpi.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 | 0.40 | 0.38 | 0.36 | 0.31 | 0.26 | 0.22 | 0.14 | 0.08 | 0.08 | 0.40 | 0.38 | 0.36 | 0.31 | 0.26 | 0.22 | 0.14 | 0.08 | 0.08 | 3.33 | 1.71 | 0.88 | 0.42 | 0.23 | 0.14 | 0.08 | 0.06 | 0.05 | 3.33 | 1.71 | 0.88 | 0.42 | 0.23 | 0.14 | 0.08 | 0.06 | 0.05 | 3.33 | 1.67 | 0.85 | 0.40 | 0.20 | 0.11 | 0.05 | 0.03 | 0.03 | 3.33 | 1.67 | 0.85 | 0.40 | 0.20 | 0.11 | 0.05 | 0.03 | 0.03 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 127 | 127 | 17.21 | 9.67 | 1.65 | 1.29 | 6.75 | 1 | 1.02 | 1.04 | 1.09 | 1.2 | 1.45 | 1.55 | 2.26 | 2.03 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0 | 0.98 | 0.01 | 1.04 | 0 | 1.02 | -0 | 0.96 | 0.01 | 0.97 | 0.01 | 0.87 | 0.01 | 0.86 | 0.01 |
1608 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:1073-1075 [...] | .omp_outlined..30 | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.02 | 0.11 | 0.10 | 0.08 | 0.09 | 0.00 | 0.00 | 0.00 | 0.00 | 0.02 | 0.11 | 0.10 | 0.08 | 0.09 | | | | | 0.05 | 0.20 | 0.24 | 0.45 | 0.57 | | | | | 0.05 | 0.20 | 0.24 | 0.45 | 0.57 | | | | | 0.02 | 0.05 | 0.04 | 0.03 | 0.03 | | | | | 0.02 | 0.05 | 0.04 | 0.03 | 0.03 | | | | | 10 | 18 | 24 | 25 | 26 | 100 | 100 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1.89 | 2.22 | 2.87 | 3.43 | 3.95 | 0 | 1 | 0 | 0 | 1 | | | | | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
1763 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:3518-3520 [...] | .omp_outlined..9#0x65dd70 | Innermost | 0.33 | 0.30 | 0.30 | 0.28 | 0.23 | 0.20 | 0.13 | 0.07 | 0.07 | 0.33 | 0.30 | 0.30 | 0.28 | 0.23 | 0.20 | 0.13 | 0.07 | 0.07 | 2.72 | 1.39 | 0.81 | 0.39 | 0.27 | 0.14 | 0.08 | 0.05 | 0.05 | 2.72 | 1.39 | 0.81 | 0.39 | 0.27 | 0.14 | 0.08 | 0.05 | 0.05 | 2.72 | 1.35 | 0.71 | 0.35 | 0.18 | 0.10 | 0.05 | 0.02 | 0.03 | 2.72 | 1.35 | 0.71 | 0.35 | 0.18 | 0.10 | 0.05 | 0.02 | 0.03 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 125 | 127 | 0 | 6.25 | 1.1 | 1.49 | 13.54 | 1 | 1.04 | 1.15 | 1.14 | 1.59 | 1.57 | 1.68 | 2.47 | 2.34 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1.01 | -0 | 0.95 | 0.01 | 0.96 | 0.01 | 0.94 | 0.01 | 0.85 | 0.03 | 0.85 | 0.02 | 0.87 | 0.01 | 0.81 | 0.01 |
17568 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:199-199 | .omp_outlined..2 | Innermost | 0.00 | 0.02 | 0.05 | 0.09 | 0.09 | 0.14 | 0.09 | 0.06 | 0.06 | 0.00 | 0.02 | 0.05 | 0.09 | 0.09 | 0.14 | 0.09 | 0.06 | 0.06 | | 0.16 | 0.20 | 0.19 | 0.13 | 0.13 | 0.07 | 0.06 | 0.05 | | 0.16 | 0.20 | 0.19 | 0.13 | 0.13 | 0.07 | 0.06 | 0.05 | | 0.08 | 0.12 | 0.12 | 0.07 | 0.07 | 0.03 | 0.02 | 0.02 | | 0.08 | 0.12 | 0.12 | 0.07 | 0.07 | 0.03 | 0.02 | 0.02 | | 1 | 3 | 7 | 15 | 31 | 63 | 124 | 124 | 100 | 50 | 1 | 1 | 1.33 | 0 | 1 | 1.32 | 1.45 | 1.82 | 1.95 | 2.25 | 2.9 | 2.6 | 0 | 2 | 0 | 0 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
847 | libgromacs_mpi.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 | 0.24 | 0.26 | 0.23 | 0.20 | 0.18 | 0.16 | 0.10 | 0.06 | 0.05 | 0.24 | 0.26 | 0.23 | 0.20 | 0.18 | 0.16 | 0.10 | 0.06 | 0.05 | 2.03 | 1.32 | 0.65 | 0.35 | 0.20 | 0.11 | 0.08 | 0.06 | 0.05 | 2.03 | 1.32 | 0.65 | 0.35 | 0.20 | 0.11 | 0.08 | 0.06 | 0.05 | 2.03 | 1.15 | 0.55 | 0.26 | 0.15 | 0.08 | 0.04 | 0.02 | 0.02 | 2.03 | 1.15 | 0.55 | 0.26 | 0.15 | 0.08 | 0.04 | 0.02 | 0.02 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 122 | 120 | 87.67 | 83.96 | 1 | 1 | 1.06 | 1 | 1.15 | 1.2 | 1.38 | 1.43 | 1.58 | 2.3 | 3.11 | 2.61 | 3 | 1 | 0 | 7 | 0 | 1 | 0 | 0.88 | 0.03 | 0.92 | 0.02 | 0.96 | 0.01 | 0.87 | 0.02 | 0.8 | 0.03 | 0.81 | 0.02 | 0.76 | 0.01 | 0.79 | 0.01 |
17640 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:849-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | InBetween | 0.09 | 0.08 | 0.09 | 0.08 | 0.07 | 0.07 | 0.08 | 0.06 | 0.05 | 1.53 | 1.47 | 1.59 | 2.13 | 3.18 | 4.51 | 7.62 | 9.16 | 9.10 | 0.78 | 0.40 | 0.24 | 0.15 | 0.09 | 0.07 | 0.06 | 0.08 | 0.06 | 12.73 | 6.86 | 3.78 | 2.96 | 2.69 | 2.36 | 3.16 | 4.04 | 4.00 | 0.78 | 0.37 | 0.21 | 0.11 | 0.06 | 0.04 | 0.03 | 0.02 | 0.02 | 12.73 | 6.52 | 3.73 | 2.74 | 2.52 | 2.21 | 2.85 | 3.36 | 3.43 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 123 | 120 | 0 | 9.6 | 1 | 1 | 5.23 | 1 | 1.09 | 1.13 | 1.42 | 1.66 | 2.15 | 2.25 | 4.28 | 3.14 | NA | NA | NA | NA | NA | 1 | 0 | 1.05 | -0 | 0.9 | 0.01 | 0.89 | 0.01 | 0.85 | 0.01 | 0.69 | 0.02 | 0.41 | 0.05 | 0.3 | 0.04 | 0.3 | 0.04 |
1756 | libgromacs_mpi.so.9.0.0 - pairlist_simd_2xmm.h:185-229 [...] | .omp_outlined..9#0x65dd70 | Innermost | 0.20 | 0.17 | 0.18 | 0.18 | 0.15 | 0.11 | 0.09 | 0.05 | 0.04 | 0.20 | 0.17 | 0.18 | 0.18 | 0.15 | 0.11 | 0.09 | 0.05 | 0.04 | 1.68 | 0.81 | 0.45 | 0.31 | 0.16 | 0.08 | 0.06 | 0.04 | 0.04 | 1.68 | 0.81 | 0.45 | 0.31 | 0.16 | 0.08 | 0.06 | 0.04 | 0.04 | 1.68 | 0.75 | 0.41 | 0.23 | 0.12 | 0.05 | 0.03 | 0.02 | 0.02 | 1.68 | 0.75 | 0.41 | 0.23 | 0.12 | 0.05 | 0.03 | 0.02 | 0.02 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 120 | 119 | 75.73 | 35.48 | 1.15 | 1.34 | 1.79 | 1 | 1.08 | 1.09 | 1.38 | 1.45 | 1.75 | 1.91 | 2.44 | 3.08 | 1.67 | 0 | 0.33 | 1 | 0 | 1 | 0 | 1.11 | 0 | 1.02 | -0 | 0.91 | 0.02 | 0.91 | 0.01 | 1 | 0 | 0.82 | 0.02 | 0.76 | 0.01 | 0.86 | 0.01 |
1603 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:1137-1143 [...] | .omp_outlined..28 | Innermost | 0.19 | 0.18 | 0.16 | 0.17 | 0.19 | 0.12 | 0.08 | 0.05 | 0.05 | 0.19 | 0.18 | 0.16 | 0.17 | 0.19 | 0.12 | 0.08 | 0.05 | 0.05 | 1.56 | 0.90 | 0.41 | 0.26 | 0.20 | 0.09 | 0.06 | 0.06 | 0.04 | 1.56 | 0.90 | 0.41 | 0.26 | 0.20 | 0.09 | 0.06 | 0.06 | 0.04 | 1.56 | 0.81 | 0.37 | 0.22 | 0.15 | 0.06 | 0.03 | 0.02 | 0.02 | 1.56 | 0.81 | 0.37 | 0.22 | 0.15 | 0.06 | 0.03 | 0.02 | 0.02 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 118 | 123 | 0 | 6.25 | 1 | 1.08 | 8.42 | 1 | 1.12 | 1.12 | 1.22 | 1.4 | 1.8 | 2.02 | 3.66 | 2.52 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0.97 | 0.01 | 1.06 | 0 | 0.88 | 0.02 | 0.65 | 0.07 | 0.86 | 0.02 | 0.8 | 0.02 | 0.72 | 0.01 | 0.71 | 0.01 |
845 | libgromacs_mpi.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 | 0.23 | 0.20 | 0.22 | 0.18 | 0.15 | 0.13 | 0.09 | 0.04 | 0.05 | 0.23 | 0.20 | 0.22 | 0.18 | 0.15 | 0.13 | 0.09 | 0.04 | 0.05 | 1.96 | 1.25 | 0.70 | 0.47 | 0.26 | 0.13 | 0.12 | 0.06 | 0.06 | 1.96 | 1.25 | 0.70 | 0.47 | 0.26 | 0.13 | 0.12 | 0.06 | 0.06 | 1.96 | 0.90 | 0.52 | 0.23 | 0.12 | 0.06 | 0.03 | 0.02 | 0.02 | 1.96 | 0.90 | 0.52 | 0.23 | 0.12 | 0.06 | 0.03 | 0.02 | 0.02 | 1 | 2 | 4 | 8 | 16 | 32 | 60 | 98 | 107 | 87.96 | 84.76 | 1 | 1 | 1.04 | 1 | 1.39 | 1.35 | 2.09 | 2.3 | 2.27 | 3.71 | 3.43 | 3.21 | 3 | 1 | 1 | 5 | 1 | 1 | 0 | 1.08 | 0 | 0.93 | 0.01 | 1.05 | 0 | 1.01 | -0 | 0.95 | 0.01 | 0.94 | 0.01 | 0.93 | 0 | 0.87 | 0.01 |
17440 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:233-233 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.21 | 0.19 | 0.19 | 0.18 | 0.14 | 0.11 | 0.08 | 0.04 | 0.04 | 0.21 | 0.19 | 0.19 | 0.18 | 0.14 | 0.11 | 0.08 | 0.04 | 0.04 | 1.77 | 0.91 | 0.50 | 0.26 | 0.16 | 0.08 | 0.06 | 0.04 | 0.03 | 1.77 | 0.91 | 0.50 | 0.26 | 0.16 | 0.08 | 0.06 | 0.04 | 0.03 | 1.77 | 0.86 | 0.44 | 0.23 | 0.11 | 0.05 | 0.03 | 0.02 | 0.02 | 1.77 | 0.86 | 0.44 | 0.23 | 0.11 | 0.05 | 0.03 | 0.02 | 0.02 | 1 | 2 | 4 | 8 | 16 | 32 | 63 | 120 | 119 | 96 | 96.25 | 1 | 1 | 1.07 | 1 | 1.06 | 1.16 | 1.18 | 1.54 | 1.6 | 2.11 | 3.06 | 2.37 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1.03 | 0 | 1.02 | -0 | 0.98 | 0 | 0.99 | 0 | 1.02 | -0 | 0.89 | 0.01 | 0.89 | 0 | 0.9 | 0 |
4164 | libgromacs_mpi.so.9.0.0 - threaded_force_buffer.cpp:207-211 [...] | .omp_outlined..17 | InBetween | 0.00 | 0.02 | 0.03 | 0.03 | 0.04 | 0.05 | 0.05 | 0.04 | 0.04 | 0.00 | 0.06 | 0.14 | 0.15 | 0.23 | 0.26 | 0.36 | 0.33 | 0.32 | | 0.08 | 0.08 | 0.06 | 0.07 | 0.08 | 0.08 | 0.09 | 0.08 | | 0.28 | 0.46 | 0.34 | 0.28 | 0.25 | 0.23 | 0.23 | 0.22 | | 0.07 | 0.07 | 0.04 | 0.03 | 0.02 | 0.02 | 0.01 | 0.02 | | 0.27 | 0.34 | 0.19 | 0.18 | 0.13 | 0.13 | 0.12 | 0.12 | | 2 | 4 | 8 | 15 | 29 | 52 | 95 | 107 | 0 | 9.38 | 1.5 | 1 | 13.71 | 0 | 1.21 | 1.17 | 1.66 | 2.28 | 3.46 | 3.64 | 5.34 | 4.82 | 0.5 | 0 | 2.75 | 0.5 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
17446 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:498-510 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.20 | 0.17 | 0.16 | 0.18 | 0.13 | 0.12 | 0.08 | 0.04 | 0.04 | 0.20 | 0.17 | 0.16 | 0.18 | 0.13 | 0.12 | 0.08 | 0.04 | 0.04 | 1.68 | 0.88 | 0.41 | 0.25 | 0.11 | 0.09 | 0.04 | 0.04 | 0.03 | 1.68 | 0.88 | 0.41 | 0.25 | 0.11 | 0.09 | 0.04 | 0.04 | 0.03 | 1.67 | 0.76 | 0.38 | 0.23 | 0.10 | 0.06 | 0.03 | 0.01 | 0.01 | 1.67 | 0.76 | 0.38 | 0.23 | 0.10 | 0.06 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 113 | 113 | 3.85 | 7.93 | 1 | 3.06 | 7.26 | 1 | 1.17 | 1.09 | 1.16 | 1.14 | 1.53 | 1.77 | 3.28 | 2.18 | 0 | 6 | 0 | 0 | 0 | 1 | 0 | 1.1 | 0 | 1.09 | 0 | 0.92 | 0.01 | 1.03 | -0 | 0.87 | 0.02 | 0.92 | 0.01 | 0.96 | 0 | 0.96 | 0 |
17441 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:533-542 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.19 | 0.17 | 0.15 | 0.16 | 0.11 | 0.10 | 0.07 | 0.04 | 0.04 | 0.19 | 0.17 | 0.15 | 0.16 | 0.11 | 0.10 | 0.07 | 0.04 | 0.04 | 1.55 | 0.76 | 0.38 | 0.26 | 0.14 | 0.08 | 0.05 | 0.04 | 0.04 | 1.55 | 0.76 | 0.38 | 0.26 | 0.14 | 0.08 | 0.05 | 0.04 | 0.04 | 1.55 | 0.74 | 0.35 | 0.20 | 0.09 | 0.05 | 0.03 | 0.01 | 0.01 | 1.55 | 0.74 | 0.35 | 0.20 | 0.09 | 0.05 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 114 | 117 | 6.67 | 7.5 | 1 | 5.44 | 8 | 1 | 1.04 | 1.1 | 1.32 | 1.68 | 1.72 | 2.26 | 2.58 | 3.26 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1.05 | 0 | 1.09 | 0 | 0.95 | 0.01 | 1.1 | 0 | 0.96 | 0 | 0.89 | 0.01 | 0.89 | 0 | 0.85 | 0.01 |
17443 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:521-530 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.17 | 0.16 | 0.16 | 0.16 | 0.12 | 0.10 | 0.08 | 0.04 | 0.04 | 0.17 | 0.16 | 0.16 | 0.16 | 0.12 | 0.10 | 0.08 | 0.04 | 0.04 | 1.41 | 0.75 | 0.39 | 0.27 | 0.12 | 0.09 | 0.05 | 0.03 | 0.03 | 1.41 | 0.75 | 0.39 | 0.27 | 0.12 | 0.09 | 0.05 | 0.03 | 0.03 | 1.41 | 0.72 | 0.38 | 0.20 | 0.10 | 0.05 | 0.03 | 0.01 | 0.01 | 1.41 | 0.72 | 0.38 | 0.20 | 0.10 | 0.05 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 63 | 118 | 117 | 6.67 | 7.5 | 1 | 5.5 | 8 | 1 | 1.05 | 1.05 | 1.38 | 1.35 | 1.93 | 1.9 | 2.3 | 2.68 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0.98 | 0 | 0.93 | 0.01 | 0.86 | 0.02 | 0.91 | 0.01 | 0.87 | 0.01 | 0.76 | 0.02 | 0.81 | 0.01 | 0.82 | 0.01 |
15002 | libgromacs_mpi.so.9.0.0 - md_support.cpp:181-209 [...] | .omp_outlined..4 | Innermost | 0.08 | 0.10 | 0.11 | 0.09 | 0.10 | 0.20 | 0.05 | 0.04 | 0.04 | 0.08 | 0.10 | 0.11 | 0.09 | 0.10 | 0.20 | 0.05 | 0.04 | 0.04 | 0.70 | 0.52 | 0.29 | 0.16 | 0.12 | 0.14 | 0.04 | 0.03 | 0.04 | 0.70 | 0.52 | 0.29 | 0.16 | 0.12 | 0.14 | 0.04 | 0.03 | 0.04 | 0.70 | 0.44 | 0.25 | 0.12 | 0.08 | 0.10 | 0.02 | 0.01 | 0.02 | 0.70 | 0.44 | 0.25 | 0.12 | 0.08 | 0.10 | 0.02 | 0.01 | 0.02 | 1 | 2 | 4 | 8 | 16 | 32 | 63 | 119 | 117 | 38.46 | 21.63 | 1.06 | 1.29 | 2.2 | 1 | 1.18 | 1.18 | 1.38 | 1.53 | 1.56 | 2.15 | 2.74 | 2.96 | 1 | 2 | 1 | 1 | 0 | 1 | 0 | 0.79 | 0.02 | 0.7 | 0.03 | 0.74 | 0.02 | 0.55 | 0.04 | 0.23 | 0.15 | 0.61 | 0.02 | 0.41 | 0.02 | 0.35 | 0.03 |
842 | libgromacs_mpi.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 | 0.14 | 0.14 | 0.12 | 0.13 | 0.11 | 0.08 | 0.06 | 0.03 | 0.03 | 0.14 | 0.14 | 0.12 | 0.13 | 0.11 | 0.08 | 0.06 | 0.03 | 0.03 | 1.19 | 0.78 | 0.35 | 0.23 | 0.14 | 0.07 | 0.06 | 0.04 | 0.04 | 1.19 | 0.78 | 0.35 | 0.23 | 0.14 | 0.07 | 0.06 | 0.04 | 0.04 | 1.19 | 0.62 | 0.28 | 0.17 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 1.19 | 0.62 | 0.28 | 0.17 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 56 | 100 | 96 | 96.03 | 88.34 | 1 | 1 | 1.06 | 1 | 1.27 | 1.23 | 1.42 | 1.62 | 1.91 | 2.55 | 2.92 | 3.13 | 2 | 0 | 1 | 3 | 2 | 1 | 0 | 0.96 | 0.01 | 1.05 | 0 | 0.89 | 0.01 | 0.82 | 0.02 | 0.94 | 0.01 | 0.81 | 0.01 | 0.77 | 0.01 | 0.87 | 0 |
14982 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:635-641 | .omp_outlined..4#0xc16230 | InBetween | 0.00 | 0.03 | 0.02 | 0.02 | 0.03 | 0.03 | 0.03 | 0.03 | 0.03 | 0.00 | 0.12 | 0.17 | 0.24 | 0.36 | 0.44 | 0.59 | 1.27 | 1.38 | | 0.12 | 0.06 | 0.04 | 0.04 | 0.03 | 0.03 | 0.03 | 0.03 | | 0.59 | 0.56 | 0.34 | 0.36 | 0.29 | 0.32 | 0.63 | 0.68 | | 0.12 | 0.05 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | 0.01 | | 0.52 | 0.39 | 0.30 | 0.28 | 0.22 | 0.22 | 0.46 | 0.52 | | 2 | 4 | 8 | 16 | 31 | 55 | 107 | 114 | 0 | 11.27 | 1 | 1 | 6.55 | 0 | 1.02 | 1.37 | 1.5 | 1.8 | 2.27 | 2.41 | 2.42 | 2.45 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
16802 | libgromacs_mpi.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 | 0.13 | 0.13 | 0.12 | 0.13 | 0.11 | 0.07 | 0.06 | 0.03 | 0.03 | 0.13 | 0.13 | 0.12 | 0.13 | 0.11 | 0.07 | 0.06 | 0.03 | 0.03 | 1.07 | 0.65 | 0.30 | 0.19 | 0.15 | 0.06 | 0.04 | 0.03 | 0.03 | 1.07 | 0.65 | 0.30 | 0.19 | 0.15 | 0.06 | 0.04 | 0.03 | 0.03 | 1.07 | 0.60 | 0.27 | 0.16 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 1.07 | 0.60 | 0.27 | 0.16 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 61 | 109 | 110 | 13.13 | 9.32 | 2.08 | 1 | 9.82 | 1 | 1.09 | 1.09 | 1.19 | 1.77 | 1.81 | 1.98 | 2.5 | 3.17 | 0 | 0 | 1 | 0.5 | 1 | 1 | 0 | 0.9 | 0.01 | 0.98 | 0 | 0.82 | 0.02 | 0.75 | 0.03 | 0.93 | 0 | 0.78 | 0.01 | 0.72 | 0.01 | 0.78 | 0.01 |
16899 | libgromacs_mpi.so.9.0.0 - 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 | 0.15 | 0.14 | 0.12 | 0.13 | 0.11 | 0.09 | 0.06 | 0.03 | 0.03 | 0.15 | 0.14 | 0.12 | 0.13 | 0.11 | 0.09 | 0.06 | 0.03 | 0.03 | 1.26 | 0.65 | 0.33 | 0.20 | 0.12 | 0.09 | 0.05 | 0.03 | 0.02 | 1.26 | 0.65 | 0.33 | 0.20 | 0.12 | 0.09 | 0.05 | 0.03 | 0.02 | 1.26 | 0.63 | 0.29 | 0.16 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 1.26 | 0.63 | 0.29 | 0.16 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 63 | 110 | 113 | 21.89 | 9.76 | 1.31 | 1.58 | 6.13 | 1 | 1.04 | 1.14 | 1.3 | 1.48 | 2.33 | 2.18 | 3.06 | 2.25 | 2 | 0 | 0 | 5.67 | 0.67 | 1 | 0 | 1 | 0 | 1.09 | 0 | 0.97 | 0 | 0.92 | 0.01 | 0.94 | 0.01 | 0.86 | 0.01 | 0.88 | 0 | 0.89 | 0 |
14924 | libgromacs_mpi.so.9.0.0 - lincs.cpp:1133-1137 [...] | .omp_outlined..37 | Outermost | 0.12 | 0.11 | 0.08 | 0.10 | 0.07 | 0.05 | 0.04 | 0.03 | 0.03 | 0.31 | 0.27 | 0.22 | 0.37 | 0.27 | 0.16 | 0.14 | 0.11 | 0.11 | 1.04 | 0.53 | 0.20 | 0.16 | 0.09 | 0.05 | 0.04 | 0.03 | 0.03 | 2.61 | 1.26 | 0.55 | 0.54 | 0.33 | 0.16 | 0.11 | 0.09 | 0.09 | 1.04 | 0.50 | 0.18 | 0.13 | 0.06 | 0.02 | 0.01 | 0.01 | 0.01 | 2.61 | 1.19 | 0.51 | 0.47 | 0.21 | 0.08 | 0.05 | 0.04 | 0.04 | 1 | 2 | 4 | 8 | 16 | 32 | 55 | 110 | 100 | 16.67 | 10.42 | 2 | 2.57 | 10.88 | 1 | 1.07 | 1.12 | 1.29 | 1.73 | 2.63 | 2.88 | 2.67 | 2.59 | NA | NA | NA | NA | NA | 1 | 0 | 1.04 | -0 | 1.41 | 0 | 1.02 | -0 | 1.13 | 0 | 1.43 | 0 | 1.22 | 0 | 0.75 | 0.01 | 0.8 | 0.01 |
17098 | libgromacs_mpi.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 | 0.21 | 0.19 | 0.16 | 0.13 | 0.10 | 0.08 | 0.06 | 0.03 | 0.03 | 0.21 | 0.19 | 0.16 | 0.13 | 0.10 | 0.08 | 0.06 | 0.03 | 0.03 | 1.73 | 0.99 | 0.57 | 0.31 | 0.22 | 0.06 | 0.07 | 0.03 | 0.04 | 1.73 | 0.99 | 0.57 | 0.31 | 0.22 | 0.06 | 0.07 | 0.03 | 0.04 | 1.73 | 0.86 | 0.37 | 0.17 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | 1.73 | 0.86 | 0.37 | 0.17 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 63 | 115 | 107 | 0 | 7.92 | 1.22 | 1.16 | 7.33 | 1 | 1.15 | 1.55 | 1.86 | 2.8 | 1.71 | 3.46 | 2.89 | 3.42 | 0.5 | 0 | 1 | 1 | 1.5 | 1 | 0 | 1 | -0 | 1.16 | 0 | 1.26 | 0 | 1.32 | 0 | 1.42 | 0 | 1.31 | 0 | 1.28 | 0 | 1.23 | 0 |
841 | libgromacs_mpi.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 | 0.13 | 0.11 | 0.12 | 0.11 | 0.09 | 0.07 | 0.05 | 0.03 | 0.03 | 9.87 | 9.28 | 8.86 | 8.19 | 6.83 | 5.69 | 3.82 | 2.02 | 1.96 | 1.13 | 0.51 | 0.29 | 0.22 | 0.11 | 0.07 | 0.06 | 0.03 | 0.03 | 82.26 | 42.40 | 21.10 | 10.48 | 5.33 | 2.73 | 1.40 | 0.81 | 0.83 | 1.13 | 0.48 | 0.27 | 0.14 | 0.07 | 0.03 | 0.02 | 0.01 | 0.01 | 82.26 | 41.14 | 20.73 | 10.55 | 5.40 | 2.79 | 1.43 | 0.74 | 0.74 | 1 | 2 | 4 | 8 | 16 | 32 | 62 | 109 | 111 | 59.43 | 37.82 | 1.27 | 1.08 | 1.55 | 1 | 1.06 | 1.07 | 1.67 | 1.59 | 2.25 | 2.91 | 2.88 | 3.17 | NA | NA | NA | NA | NA | 1 | 0 | 1.17 | 0 | 1.03 | -0 | 1.02 | -0 | 1.02 | -0 | 1.04 | -0 | 0.86 | 0.01 | 0.88 | 0 | 0.82 | 0.01 |
836 | libgromacs_mpi.so.9.0.0 - simd_kernel.h:510-513 [...] | 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 | 0.13 | 0.10 | 0.11 | 0.09 | 0.08 | 0.06 | 0.05 | 0.02 | 0.02 | 0.13 | 0.10 | 0.11 | 0.09 | 0.08 | 0.06 | 0.05 | 0.02 | 0.02 | 1.13 | 0.49 | 0.33 | 0.15 | 0.09 | 0.07 | 0.05 | 0.03 | 0.03 | 1.13 | 0.49 | 0.33 | 0.15 | 0.09 | 0.07 | 0.05 | 0.03 | 0.03 | 1.13 | 0.43 | 0.27 | 0.11 | 0.06 | 0.03 | 0.02 | 0.01 | 0.01 | 1.13 | 0.43 | 0.27 | 0.11 | 0.06 | 0.03 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 31 | 55 | 84 | 84 | 94.9 | 85.01 | 1 | 1 | 1.06 | 1 | 1.15 | 1.26 | 1.43 | 1.66 | 2.14 | 2.91 | 2.47 | 2.88 | 3 | 1 | 1 | 2 | 3 | 1 | 0 | 1.31 | 0 | 1.05 | 0 | 1.27 | 0 | 1.17 | 0 | 1.11 | 0 | 0.97 | 0 | 0.98 | 0 | 0.98 | 0 |
3323 | libgromacs_mpi.so.9.0.0 - localtopology.cpp:749-751 [...] | 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 | 0.03 | 0.02 | 0.03 | 0.03 | 0.02 | 0.04 | 0.03 | 0.02 | 0.02 | 0.03 | 0.02 | 0.03 | 0.03 | 0.02 | 0.04 | 0.03 | 0.02 | 0.02 | 0.25 | 0.13 | 0.08 | 0.05 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.25 | 0.13 | 0.08 | 0.05 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.25 | 0.11 | 0.06 | 0.03 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 0.25 | 0.11 | 0.06 | 0.03 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 55 | 91 | 89 | 0 | 10.94 | 1 | 1 | 11.15 | 1 | 1.21 | 1.36 | 1.48 | 1.66 | 1.79 | 2.27 | 2.45 | 2.65 | NA | NA | NA | NA | NA | 1 | 0 | 1.16 | -0 | 0.99 | 0 | 0.9 | 0 | 0.82 | 0 | 0.43 | 0.02 | 0.37 | 0.02 | 0.24 | 0.02 | 0.27 | 0.01 |
1764 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:3503-3505 [...] | .omp_outlined..9#0x65dd70 | Innermost | 0.10 | 0.10 | 0.10 | 0.08 | 0.06 | 0.06 | 0.04 | 0.02 | 0.02 | 0.10 | 0.10 | 0.10 | 0.08 | 0.06 | 0.06 | 0.04 | 0.02 | 0.02 | 0.86 | 0.47 | 0.25 | 0.12 | 0.09 | 0.04 | 0.03 | 0.03 | 0.04 | 0.86 | 0.47 | 0.25 | 0.12 | 0.09 | 0.04 | 0.03 | 0.03 | 0.04 | 0.86 | 0.43 | 0.23 | 0.11 | 0.05 | 0.03 | 0.02 | 0.01 | 0.01 | 0.86 | 0.43 | 0.23 | 0.11 | 0.05 | 0.03 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 61 | 89 | 87 | 0 | 6.25 | 1.1 | 1.49 | 13.54 | 1 | 1.11 | 1.14 | 1.19 | 1.86 | 1.72 | 2.48 | 3.12 | 4.63 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | -0 | 0.95 | 0.01 | 0.99 | 0 | 1.12 | 0 | 0.95 | 0 | 0.89 | 0 | 0.89 | 0 | 0.9 | 0 |
15303 | libgromacs_mpi.so.9.0.0 - sim_util.cpp:151-151 [...] | .omp_outlined..73 | Single | 0.02 | 0.01 | 0.02 | 0.02 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.01 | 0.02 | 0.02 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.14 | 0.05 | 0.05 | 0.04 | 0.06 | 0.04 | 0.04 | 0.02 | 0.03 | 0.14 | 0.05 | 0.05 | 0.04 | 0.06 | 0.04 | 0.04 | 0.02 | 0.03 | 0.14 | 0.05 | 0.05 | 0.02 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 0.14 | 0.05 | 0.05 | 0.02 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 30 | 50 | 91 | 91 | 28.57 | 11.61 | 1.33 | 1.23 | 5.57 | 1 | 1.11 | 1.22 | 2.32 | 2.95 | 2.84 | 3.33 | 2.66 | 3.43 | 2 | 0 | 2 | 0 | 0 | 1 | 0 | 1.55 | 0 | 0.77 | 0 | 0.88 | 0 | 0.41 | 0.02 | 0.27 | 0.02 | 0.21 | 0.02 | 0.14 | 0.02 | 0.16 | 0.02 |
17436 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:233-560 [...] | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Outermost | 0.09 | 0.10 | 0.08 | 0.08 | 0.06 | 0.05 | 0.03 | 0.02 | 0.02 | 1.06 | 0.98 | 0.92 | 0.90 | 0.71 | 0.61 | 0.42 | 0.21 | 0.21 | 0.75 | 0.42 | 0.25 | 0.13 | 0.07 | 0.04 | 0.03 | 0.02 | 0.03 | 8.80 | 4.48 | 2.24 | 1.21 | 0.63 | 0.35 | 0.21 | 0.13 | 0.11 | 0.75 | 0.42 | 0.19 | 0.10 | 0.05 | 0.03 | 0.01 | 0.01 | 0.01 | 8.80 | 4.32 | 2.16 | 1.16 | 0.56 | 0.30 | 0.16 | 0.08 | 0.08 | 1 | 2 | 4 | 8 | 16 | 32 | 56 | 94 | 94 | 42.63 | 28.56 | 2.17 | 1.03 | 1.34 | 1 | 1.01 | 1.29 | 1.36 | 1.5 | 1.88 | 2.68 | 3.05 | 3.83 | NA | NA | NA | NA | NA | 1 | 0 | 0.88 | 0.01 | 0.97 | 0 | 0.95 | 0 | 1.02 | -0 | 0.9 | 0.01 | 0.91 | 0 | 0.86 | 0 | 0.77 | 0 |
16803 | libgromacs_mpi.so.9.0.0 - 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 | 0.07 | 0.07 | 0.08 | 0.06 | 0.04 | 0.04 | 0.03 | 0.02 | 0.02 | 0.09 | 0.09 | 0.09 | 0.07 | 0.05 | 0.05 | 0.04 | 0.02 | 0.02 | 0.60 | 0.37 | 0.21 | 0.24 | 0.17 | 0.08 | 0.06 | 0.04 | 0.04 | 0.73 | 0.42 | 0.26 | 0.32 | 0.19 | 0.11 | 0.08 | 0.04 | 0.05 | 0.60 | 0.33 | 0.18 | 0.08 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | 0.73 | 0.39 | 0.22 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 23 | 35 | 56 | 54 | 97.33 | 94.4 | 1.03 | 1 | 1.02 | 1 | 1.12 | 1.17 | 3.29 | 5.23 | 3.49 | 3.13 | 2.91 | 3.55 | 3 | 0 | 2 | 2.5 | 0 | 1 | 0 | 0.91 | 0.01 | 0.83 | 0.01 | 0.98 | 0 | 1.1 | -0 | 0.99 | 0 | 0.8 | 0.01 | 0.69 | 0.01 | 0.78 | 0 |
15412 | libgromacs_mpi.so.9.0.0 - update.cpp:383-405 [...] | .omp_outlined..70 | Single | 0.02 | 0.05 | 0.08 | 0.13 | 0.09 | 0.05 | 0.03 | 0.02 | 0.02 | 0.02 | 0.05 | 0.08 | 0.13 | 0.09 | 0.05 | 0.03 | 0.02 | 0.02 | 0.20 | 0.26 | 0.23 | 0.20 | 0.09 | 0.05 | 0.03 | 0.02 | 0.02 | 0.20 | 0.26 | 0.23 | 0.20 | 0.09 | 0.05 | 0.03 | 0.02 | 0.02 | 0.20 | 0.23 | 0.20 | 0.16 | 0.07 | 0.02 | 0.01 | 0.01 | 0.01 | 0.20 | 0.23 | 0.20 | 0.16 | 0.07 | 0.02 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 30 | 53 | 84 | 99 | 100 | 78.57 | 1.03 | 1.31 | 1.08 | 1 | 1.13 | 1.17 | 1.29 | 1.47 | 2.16 | 3.2 | 2.32 | 2.65 | 1 | 1 | 5 | 0 | 1 | 1 | 0 | 0.44 | 0.03 | 0.26 | 0.06 | 0.16 | 0.11 | 0.19 | 0.07 | 0.27 | 0.03 | 0.32 | 0.02 | 0.25 | 0.01 | 0.2 | 0.02 |
17542 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:441-447 | .omp_outlined..2 | InBetween | 0.00 | 0.02 | 0.02 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.00 | 0.44 | 0.50 | 0.74 | 0.33 | 0.22 | 0.32 | 0.32 | 0.33 | | 0.12 | 0.08 | 0.04 | 0.05 | 0.03 | 0.02 | 0.02 | 0.03 | | 2.48 | 1.28 | 1.12 | 0.31 | 0.22 | 0.19 | 0.23 | 0.24 | | 0.11 | 0.06 | 0.03 | 0.03 | 0.01 | 0.01 | 0.01 | 0.01 | | 1.95 | 1.16 | 0.95 | 0.26 | 0.11 | 0.12 | 0.12 | 0.12 | | 2 | 4 | 8 | 16 | 28 | 50 | 88 | 89 | 0 | 11.11 | 1 | 1 | 13.87 | 0 | 1.09 | 1.45 | 1.33 | 2.26 | 2.51 | 2.22 | 3.14 | 3.38 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
1607 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:1073-1075 [...] | .omp_outlined..30 | Innermost | 0.00 | 0.01 | 0.04 | 0.09 | 0.10 | 0.09 | 0.05 | 0.02 | 0.02 | 0.00 | 0.01 | 0.04 | 0.09 | 0.10 | 0.09 | 0.05 | 0.02 | 0.02 | | 0.07 | 0.17 | 0.35 | 0.28 | 0.23 | 0.19 | 0.09 | 0.10 | | 0.07 | 0.17 | 0.35 | 0.28 | 0.23 | 0.19 | 0.09 | 0.10 | | 0.06 | 0.10 | 0.12 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | | 0.06 | 0.10 | 0.12 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | | 2 | 4 | 7 | 10 | 18 | 19 | 20 | 23 | 100 | 100 | 1 | 1 | 1 | 0 | 1.12 | 1.69 | 2.65 | 2.32 | 3.2 | 3.61 | 2.84 | 2.95 | 0 | 1 | 0 | 0 | 1 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
1428 | libgromacs_mpi.so.9.0.0 - mdatoms.cpp:268-438 [...] | .omp_outlined.#0xb09d40 | Outermost | 0.03 | 0.02 | 0.03 | 0.02 | 0.02 | 0.03 | 0.02 | 0.02 | 0.02 | 0.03 | 0.02 | 0.03 | 0.02 | 0.02 | 0.03 | 0.02 | 0.02 | 0.02 | 0.21 | 0.08 | 0.08 | 0.04 | 0.04 | 0.04 | 0.02 | 0.02 | 0.02 | 0.23 | 0.09 | 0.09 | 0.04 | 0.04 | 0.04 | 0.02 | 0.02 | 0.02 | 0.21 | 0.08 | 0.07 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | 0.01 | 0.23 | 0.09 | 0.08 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 14 | 31 | 48 | 86 | 100 | 8.22 | 8.63 | 1.71 | 1.89 | 5.97 | 1 | 1.06 | 1.17 | 1.6 | 1.78 | 2.75 | 2.13 | 2.63 | 2.84 | NA | NA | NA | NA | NA | 1 | 0 | 1.31 | 0 | 0.72 | 0.01 | 0.91 | 0 | 0.73 | 0.01 | 0.49 | 0.01 | 0.42 | 0.01 | 0.28 | 0.01 | 0.21 | 0.02 |
1747 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:1330-1430 [...] | .omp_outlined..9#0x65dd70 | InBetween | 0.05 | 0.07 | 0.05 | 0.05 | 0.04 | 0.03 | 0.02 | 0.02 | 0.02 | 0.09 | 0.09 | 0.07 | 0.07 | 0.06 | 0.05 | 0.03 | 0.02 | 0.02 | 0.44 | 0.36 | 0.13 | 0.08 | 0.06 | 0.03 | 0.03 | 0.02 | 0.02 | 0.76 | 0.52 | 0.22 | 0.12 | 0.07 | 0.06 | 0.05 | 0.03 | 0.03 | 0.44 | 0.31 | 0.11 | 0.06 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | 0.76 | 0.42 | 0.17 | 0.09 | 0.04 | 0.02 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 48 | 86 | 83 | 0 | 6.99 | 1 | 1 | 7.02 | 1 | 1.18 | 1.19 | 1.48 | 2.39 | 1.96 | 3.36 | 3.31 | 3.22 | NA | NA | NA | NA | NA | 1 | 0 | 0.73 | 0.02 | 0.97 | 0 | 0.94 | 0 | 0.98 | 0 | 0.84 | 0.01 | 0.8 | 0 | 0.61 | 0.01 | 0.61 | 0.01 |
1753 | libgromacs_mpi.so.9.0.0 - vector.tcc:477-504 [...] | .omp_outlined..9#0x65dd70 | InBetween | 0.08 | 0.07 | 0.07 | 0.06 | 0.05 | 0.04 | 0.03 | 0.01 | 0.01 | 0.08 | 0.07 | 0.07 | 0.06 | 0.05 | 0.04 | 0.03 | 0.01 | 0.01 | 0.63 | 0.36 | 0.19 | 0.09 | 0.06 | 0.04 | 0.02 | 0.02 | 0.02 | 0.63 | 0.36 | 0.19 | 0.09 | 0.06 | 0.04 | 0.02 | 0.02 | 0.02 | 0.63 | 0.31 | 0.16 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | 0.01 | 0.63 | 0.31 | 0.16 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 56 | 78 | 77 | 7.14 | 11.38 | 4.7 | 1 | 8.61 | 1 | 1.15 | 1.15 | 1.3 | 1.6 | 2.32 | 2.06 | 2.58 | 3.26 | NA | NA | NA | NA | NA | 1 | 0 | 1.01 | -0 | 0.97 | 0 | 1.05 | -0 | 1 | -0 | 0.94 | 0 | 1.04 | -0 | 0.92 | 0 | 0.95 | 0 |
16791 | libgromacs_mpi.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 | 0.06 | 0.06 | 0.06 | 0.06 | 0.07 | 0.04 | 0.03 | 0.01 | 0.02 | 0.06 | 0.06 | 0.06 | 0.06 | 0.07 | 0.04 | 0.03 | 0.01 | 0.02 | 0.47 | 0.26 | 0.18 | 0.09 | 0.08 | 0.04 | 0.03 | 0.02 | 0.03 | 0.47 | 0.26 | 0.18 | 0.09 | 0.08 | 0.04 | 0.03 | 0.02 | 0.03 | 0.47 | 0.26 | 0.13 | 0.08 | 0.05 | 0.02 | 0.01 | 0.01 | 0.01 | 0.47 | 0.26 | 0.13 | 0.08 | 0.05 | 0.02 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 52 | 68 | 84 | 0 | 7.23 | 1.33 | 1 | 9.41 | 1 | 1.04 | 1.38 | 1.3 | 1.62 | 2 | 2.74 | 2.31 | 3.55 | 0 | 1 | 1 | 0.5 | 0 | 1 | 0 | 0.92 | 0 | 0.87 | 0.01 | 0.78 | 0.01 | 0.57 | 0.03 | 0.78 | 0.01 | 0.74 | 0.01 | 0.71 | 0 | 0.59 | 0.01 |
3331 | libgromacs_mpi.so.9.0.0 - localtopology.cpp:417-577 [...] | int assignInteractionsForAtom<true>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float> const>, Int... | Outermost | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.01 | 0.01 | 0.04 | 0.03 | 0.03 | 0.03 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.23 | 0.12 | 0.10 | 0.06 | 0.05 | 0.04 | 0.03 | 0.02 | 0.02 | 0.31 | 0.22 | 0.15 | 0.07 | 0.06 | 0.05 | 0.04 | 0.03 | 0.04 | 0.23 | 0.07 | 0.05 | 0.02 | 0.02 | 0.01 | 0.01 | 0.00 | 0.00 | 0.31 | 0.14 | 0.07 | 0.03 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 7 | 15 | 21 | 33 | 56 | 63 | 8.47 | 8.98 | 2.88 | 1 | 8.25 | 1 | 1.64 | 2.15 | 2.21 | 2.88 | 2.37 | 2.71 | 2.8 | 2.81 | NA | NA | NA | NA | NA | 1 | 0 | 1.68 | 0 | 1.19 | -0 | 1.2 | -0 | 0.86 | 0 | 0.61 | 0.01 | 0.58 | 0.01 | 0.42 | 0.01 | 0.37 | 0.01 |
14261 | libgromacs_mpi.so.9.0.0 - calcvir.cpp:61-67 [...] | calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3]) | Single | 0.05 | 0.05 | 0.05 | 0.06 | 0.03 | 0.02 | 0.02 | 0.01 | 0.01 | 0.05 | 0.05 | 0.05 | 0.06 | 0.03 | 0.02 | 0.02 | 0.01 | 0.01 | 0.41 | 0.24 | 0.12 | 0.10 | 0.04 | 0.03 | 0.01 | 0.02 | 0.01 | 0.41 | 0.24 | 0.12 | 0.10 | 0.04 | 0.03 | 0.01 | 0.02 | 0.01 | 0.41 | 0.21 | 0.11 | 0.08 | 0.03 | 0.01 | 0.01 | 0.00 | 0.00 | 0.41 | 0.21 | 0.11 | 0.08 | 0.03 | 0.01 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 16 | 28 | 42 | 63 | 74 | 0 | 6.25 | 1 | 1 | 9.6 | 1 | 1.17 | 1.16 | 1.38 | 1.52 | 2.47 | 1.88 | 2.77 | 2.04 | 1 | 0 | 2 | 0 | 0 | 1 | 0 | 0.97 | 0 | 0.94 | 0 | 0.65 | 0.02 | 0.93 | 0 | 1.11 | -0 | 1.1 | -0 | 0.8 | 0 | 0.67 | 0 |
16909 | libgromacs_mpi.so.9.0.0 - 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 | 0.08 | 0.06 | 0.06 | 0.06 | 0.04 | 0.04 | 0.03 | 0.01 | 0.01 | 0.08 | 0.06 | 0.06 | 0.06 | 0.04 | 0.04 | 0.03 | 0.01 | 0.01 | 0.66 | 0.29 | 0.17 | 0.11 | 0.06 | 0.04 | 0.02 | 0.02 | 0.02 | 0.66 | 0.29 | 0.17 | 0.11 | 0.06 | 0.04 | 0.02 | 0.02 | 0.02 | 0.66 | 0.27 | 0.14 | 0.08 | 0.04 | 0.02 | 0.01 | 0.00 | 0.01 | 0.66 | 0.27 | 0.14 | 0.08 | 0.04 | 0.02 | 0.01 | 0.00 | 0.01 | 1 | 2 | 4 | 8 | 16 | 32 | 53 | 62 | 77 | 1.96 | 7.35 | 1.3 | 1.18 | 7.82 | 1 | 1.08 | 1.24 | 1.49 | 1.78 | 2.82 | 2.39 | 2.79 | 2.44 | 2 | 0 | 0 | 3 | 1 | 1 | 0 | 1.23 | 0 | 1.19 | 0 | 1.09 | 0 | 1.17 | 0 | 1.2 | 0 | 1.06 | -0 | 1.31 | -0 | 0.93 | 0 |
17545 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:445-447 | .omp_outlined..2 | Innermost | 0.00 | 0.41 | 0.47 | 0.71 | 0.30 | 0.20 | 0.30 | 0.00 | 0.00 | 0.00 | 0.41 | 0.47 | 0.71 | 0.30 | 0.20 | 0.30 | 0.00 | 0.00 | | 2.36 | 1.24 | 1.08 | 0.29 | 0.18 | 0.18 | | | | 2.36 | 1.24 | 1.08 | 0.29 | 0.18 | 0.18 | | | | 1.84 | 1.10 | 0.92 | 0.23 | 0.10 | 0.11 | | | | 1.84 | 1.10 | 0.92 | 0.23 | 0.10 | 0.11 | | | | 2 | 4 | 8 | 16 | 32 | 64 | | | 100 | 50 | 1 | 1 | 1.33 | 0 | 1.29 | 1.13 | 1.21 | 1.29 | 2.06 | 1.76 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | | | | |
17300 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:301-309 | copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int) | InBetween | 0.02 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.21 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.13 | | | | | | | | | 1.79 | | | | | | | | | 0.14 | | | | | | | | | 1.79 | | | | | | | | | 1 | | | | | | | | | 0 | 9.62 | 1 | 1 | 14.78 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | 1 | 0 | | | | | | | | | | | | | | | | |
17325 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:440-442 | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | Innermost | 0.03 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.03 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.24 | | | | | | | | | 0.24 | | | | | | | | | 0.25 | | | | | | | | | 0.25 | | | | | | | | | 1 | | | | | | | | | 0 | 6.25 | 1.17 | 1.17 | 11.2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | | | | | | | | | | | | | | | | |
14985 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:641-641 | .omp_outlined..4#0xc16230 | Innermost | 0.00 | 0.02 | 0.04 | 0.06 | 0.10 | 0.15 | 0.30 | 0.00 | 0.00 | 0.00 | 0.02 | 0.04 | 0.06 | 0.10 | 0.15 | 0.30 | 0.00 | 0.00 | | 0.14 | 0.14 | 0.10 | 0.11 | 0.10 | 0.17 | | | | 0.14 | 0.14 | 0.10 | 0.11 | 0.10 | 0.17 | | | | 0.09 | 0.10 | 0.08 | 0.08 | 0.08 | 0.11 | | | | 0.09 | 0.10 | 0.08 | 0.08 | 0.08 | 0.11 | | | | 2 | 4 | 8 | 16 | 32 | 64 | | | 100 | 50 | 1 | 1 | 1.2 | 0 | 1.71 | 1.47 | 1.37 | 1.5 | 1.43 | 1.72 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | | | | |
14952 | libgromacs_mpi.so.9.0.0 - lincs.cpp:376-391 [...] | 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 | 0.48 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.48 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 4.02 | | | | | | | | | 4.02 | | | | | | | | | 4.02 | | | | | | | | | 4.02 | | | | | | | | | 1 | | | | | | | | | 27.78 | 11.11 | 1 | 1.11 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 1 | 1 | 0 | | | | | | | | | | | | | | | | |
17303 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:303-309 [...] | copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int) | Innermost | 0.20 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.20 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 1.65 | | | | | | | | | 1.65 | | | | | | | | | 1.65 | | | | | | | | | 1.65 | | | | | | | | | 1 | | | | | | | | | 100 | 50 | 1 | 1 | 1.33 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | | | | | | | | | | | | | | | | |
1394 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:104-133 [...] | .omp_outlined.#0xc138b0 | Innermost | 0.48 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.48 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 3.98 | | | | | | | | | 3.98 | | | | | | | | | 3.98 | | | | | | | | | 3.98 | | | | | | | | | 1 | | | | | | | | | 18.18 | 9.66 | 1 | 1.62 | 6.24 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 5 | 1 | 0 | | | | | | | | | | | | | | | | |