Loop id | Source Location | Source Function | Level | Exclusive coverage 1x1 (%) | Exclusive coverage 2x1 (%) | Exclusive coverage 4x1 (%) | Exclusive coverage 8x1 (%) | Exclusive coverage 16x1 (%) | Exclusive coverage 32x1 (%) | Exclusive coverage 64x1 (%) | Exclusive coverage 128x1 (%) | Exclusive coverage 192x1 (%) | Inclusive coverage 1x1 (%) | Inclusive coverage 2x1 (%) | Inclusive coverage 4x1 (%) | Inclusive coverage 8x1 (%) | Inclusive coverage 16x1 (%) | Inclusive coverage 32x1 (%) | Inclusive coverage 64x1 (%) | Inclusive coverage 128x1 (%) | Inclusive coverage 192x1 (%) | Max Exclusive Time Over Threads 1x1 (s) | Max Exclusive Time Over Threads 2x1 (s) | Max Exclusive Time Over Threads 4x1 (s) | Max Exclusive Time Over Threads 8x1 (s) | Max Exclusive Time Over Threads 16x1 (s) | Max Exclusive Time Over Threads 32x1 (s) | Max Exclusive Time Over Threads 64x1 (s) | Max Exclusive Time Over Threads 128x1 (s) | Max Exclusive Time Over Threads 192x1 (s) | Max Inclusive Time Over Threads 1x1 (s) | Max Inclusive Time Over Threads 2x1 (s) | Max Inclusive Time Over Threads 4x1 (s) | Max Inclusive Time Over Threads 8x1 (s) | Max Inclusive Time Over Threads 16x1 (s) | Max Inclusive Time Over Threads 32x1 (s) | Max Inclusive Time Over Threads 64x1 (s) | Max Inclusive Time Over Threads 128x1 (s) | Max Inclusive Time Over Threads 192x1 (s) | Exclusive Time w.r.t. Wall Time 1x1 (s) | Exclusive Time w.r.t. Wall Time 2x1 (s) | Exclusive Time w.r.t. Wall Time 4x1 (s) | Exclusive Time w.r.t. Wall Time 8x1 (s) | Exclusive Time w.r.t. Wall Time 16x1 (s) | Exclusive Time w.r.t. Wall Time 32x1 (s) | Exclusive Time w.r.t. Wall Time 64x1 (s) | Exclusive Time w.r.t. Wall Time 128x1 (s) | Exclusive Time w.r.t. Wall Time 192x1 (s) | Inclusive Time w.r.t. Wall Time 1x1 (s) | Inclusive Time w.r.t. Wall Time 2x1 (s) | Inclusive Time w.r.t. Wall Time 4x1 (s) | Inclusive Time w.r.t. Wall Time 8x1 (s) | Inclusive Time w.r.t. Wall Time 16x1 (s) | Inclusive Time w.r.t. Wall Time 32x1 (s) | Inclusive Time w.r.t. Wall Time 64x1 (s) | Inclusive Time w.r.t. Wall Time 128x1 (s) | Inclusive Time w.r.t. Wall Time 192x1 (s) | Nb Threads 1x1 | Nb Threads 2x1 | Nb Threads 4x1 | Nb Threads 8x1 | Nb Threads 16x1 | Nb Threads 32x1 | Nb Threads 64x1 | Nb Threads 128x1 | Nb Threads 192x1 | Vectorization Ratio (%) | Vector Length Use (%) | Speedup If No Scalar Integer | Speedup If FP Vectorized | Speedup If Fully Vectorized | Speedup If Perfect Load Balancing 1x1 | Speedup If Perfect Load Balancing 2x1 | Speedup If Perfect Load Balancing 4x1 | Speedup If Perfect Load Balancing 8x1 | Speedup If Perfect Load Balancing 16x1 | Speedup If Perfect Load Balancing 32x1 | Speedup If Perfect Load Balancing 64x1 | Speedup If Perfect Load Balancing 128x1 | Speedup If Perfect Load Balancing 192x1 | Stride 0 | Stride 1 | Stride n | Stride Unknown | Stride Indirect | (1x1) Efficiency | (1x1) Potential Speed-Up (%) | (2x1) Efficiency | (2x1) Potential Speed-Up (%) | (4x1) Efficiency | (4x1) Potential Speed-Up (%) | (8x1) Efficiency | (8x1) Potential Speed-Up (%) | (16x1) Efficiency | (16x1) Potential Speed-Up (%) | (32x1) Efficiency | (32x1) Potential Speed-Up (%) | (64x1) Efficiency | (64x1) Potential Speed-Up (%) | (128x1) Efficiency | (128x1) Potential Speed-Up (%) | (192x1) Efficiency | (192x1) Potential Speed-Up (%) |
---|
3602 | 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 | 35.59 | 34.19 | 33.86 | 32.65 | 30.65 | 23.41 | 22.69 | 15.76 | 13.80 | 35.59 | 34.19 | 33.86 | 32.65 | 30.65 | 23.41 | 22.69 | 15.76 | 13.80 | 284.71 | 161.22 | 103.78 | 62.95 | 33.53 | 26.86 | 17.06 | 6.67 | 4.33 | 284.71 | 161.22 | 103.78 | 62.95 | 33.53 | 26.86 | 17.06 | 6.67 | 4.33 | 284.71 | 149.18 | 81.36 | 48.72 | 22.97 | 11.56 | 7.52 | 2.65 | 1.82 | 284.71 | 149.18 | 81.36 | 48.72 | 22.97 | 11.56 | 7.52 | 2.65 | 1.82 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 94.66 | 88.17 | 1 | 1 | 1.03 | 1 | 1.08 | 1.28 | 1.29 | 1.46 | 1.45 | 1.42 | 1.68 | 1.6 | 2 | 0 | 2 | 2 | 3 | 1 | 0 | 0.95 | 1.56 | 0.87 | 4.24 | 0.73 | 8.8 | 0.77 | 6.91 | 0.77 | 5.4 | 0.59 | 9.27 | 0.84 | 2.52 | 0.81 | 2.57 |
3606 | 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 | 13.63 | 13.18 | 13.39 | 13.40 | 10.33 | 7.90 | 7.06 | 5.52 | 4.99 | 13.63 | 13.18 | 13.39 | 13.40 | 10.33 | 7.90 | 7.06 | 5.52 | 4.99 | 109.05 | 66.69 | 43.85 | 28.60 | 13.42 | 13.18 | 7.92 | 4.34 | 2.77 | 109.05 | 66.69 | 43.85 | 28.60 | 13.42 | 13.18 | 7.92 | 4.34 | 2.77 | 109.05 | 57.50 | 32.17 | 19.99 | 7.74 | 3.90 | 2.34 | 0.93 | 0.66 | 109.05 | 57.50 | 32.17 | 19.99 | 7.74 | 3.90 | 2.34 | 0.93 | 0.66 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 94.96 | 88.85 | 1 | 1 | 1.02 | 1 | 1.16 | 1.36 | 1.43 | 1.73 | 2.11 | 2.12 | 3.12 | 2.83 | 2 | 0 | 2 | 2 | 3 | 1 | 0 | 0.95 | 0.68 | 0.85 | 2.04 | 0.68 | 4.26 | 0.88 | 1.24 | 0.87 | 1 | 0.73 | 1.93 | 0.92 | 0.45 | 0.86 | 0.68 |
3609 | 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 | 6.02 | 5.79 | 5.74 | 5.47 | 5.20 | 4.10 | 3.92 | 2.76 | 2.41 | 6.02 | 5.79 | 5.74 | 5.47 | 5.20 | 4.10 | 3.92 | 2.76 | 2.41 | 48.15 | 27.36 | 17.45 | 10.50 | 5.62 | 4.70 | 2.94 | 1.21 | 0.85 | 48.15 | 27.36 | 17.45 | 10.50 | 5.62 | 4.70 | 2.94 | 1.21 | 0.85 | 48.15 | 25.28 | 13.80 | 8.17 | 3.90 | 2.03 | 1.30 | 0.46 | 0.32 | 48.15 | 25.28 | 13.80 | 8.17 | 3.90 | 2.03 | 1.30 | 0.46 | 0.32 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 93.33 | 89.17 | 1 | 1 | 1.02 | 1 | 1.08 | 1.27 | 1.29 | 1.44 | 1.45 | 1.42 | 1.73 | 1.8 | 2 | 0 | 2 | 2 | 3 | 1 | 0 | 0.95 | 0.27 | 0.87 | 0.73 | 0.74 | 1.44 | 0.77 | 1.19 | 0.74 | 1.05 | 0.58 | 1.65 | 0.81 | 0.52 | 0.79 | 0.51 |
16071 | libgromacs_mpi.so.9.0.0 - calc_verletbuf.h:263-284 [...] | energyDrift(gmx::ArrayRef<VerletbufAtomtype const>, gmx_ffparams_t const*, float, pot_derivatives_t const&, pot_derivatives_t const&, pot_derivatives_t const&, float, float, float, int, float) | Innermost | 0.04 | 0.06 | 0.11 | 0.16 | 0.35 | 0.43 | 0.67 | 1.31 | 1.68 | 0.04 | 0.06 | 0.11 | 0.16 | 0.35 | 0.43 | 0.67 | 1.31 | 1.68 | 0.34 | 0.29 | 0.29 | 0.29 | 0.32 | 0.32 | 0.36 | 0.36 | 0.34 | 0.34 | 0.29 | 0.29 | 0.29 | 0.32 | 0.32 | 0.36 | 0.36 | 0.34 | 0.34 | 0.28 | 0.26 | 0.24 | 0.26 | 0.21 | 0.22 | 0.22 | 0.22 | 0.34 | 0.28 | 0.26 | 0.24 | 0.26 | 0.21 | 0.22 | 0.22 | 0.22 | 1 | 2 | 4 | 8 | 16 | 32 | 64 | 128 | 192 | 9 | 8.88 | 1.31 | 1.33 | 7.71 | 1 | 1.05 | 1.16 | 1.19 | 1.24 | 1.55 | 1.59 | 1.67 | 1.55 | NA | NA | NA | NA | NA | 1 | 0 | 0.61 | 0.02 | 0.33 | 0.07 | 0.17 | 0.13 | 0.08 | 0.32 | 0.05 | 0.4 | 0.02 | 0.66 | 0.01 | 1.29 | 0.01 | 1.66 |
18915 | libgromacs_mpi.so.9.0.0 - pme_gather.cpp:81-348 [...] | gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float) | Outermost | 5.12 | 4.85 | 4.18 | 3.42 | 3.40 | 2.57 | 1.83 | 1.87 | 1.62 | 5.12 | 4.85 | 4.18 | 3.42 | 3.40 | 2.57 | 1.83 | 1.87 | 1.62 | 40.97 | 21.27 | 10.84 | 5.57 | 2.91 | 3.71 | 1.84 | 1.20 | 0.90 | 40.97 | 21.27 | 10.84 | 5.57 | 2.91 | 3.71 | 1.84 | 1.20 | 0.90 | 40.97 | 21.16 | 10.06 | 5.10 | 2.55 | 1.27 | 0.61 | 0.31 | 0.21 | 40.97 | 21.16 | 10.06 | 5.10 | 2.55 | 1.27 | 0.61 | 0.31 | 0.21 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 64 | 57.14 | 45.46 | 1.42 | 1.05 | 1.36 | 1 | 1.01 | 1.08 | 1.09 | 1.15 | 1.1 | 1.14 | 1.33 | 1.41 | NA | NA | NA | NA | NA | 1 | 0 | 0.97 | 0.15 | 1.02 | 0 | 1 | 0 | 1.01 | 0 | 1.01 | 0 | 1.05 | 0 | 1.02 | 0 | 1 | 0 |
3601 | 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 | 1.12 | 1.15 | 1.26 | 1.28 | 1.37 | 1.10 | 1.16 | 1.11 | 1.15 | 54.45 | 52.39 | 52.21 | 50.59 | 45.55 | 34.99 | 33.04 | 24.15 | 21.51 | 8.95 | 5.13 | 3.28 | 2.21 | 1.15 | 0.96 | 0.71 | 0.39 | 0.35 | 435.61 | 231.57 | 129.63 | 77.62 | 36.60 | 29.28 | 18.42 | 7.36 | 4.82 | 8.95 | 5.00 | 3.02 | 1.91 | 1.03 | 0.54 | 0.39 | 0.19 | 0.15 | 435.60 | 228.59 | 125.47 | 75.50 | 34.14 | 17.28 | 10.96 | 4.06 | 2.84 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 66.5 | 54.8 | 1.12 | 1.02 | 1.39 | 1 | 1.03 | 1.09 | 1.16 | 1.12 | 1.11 | 1.15 | 1.38 | 1.54 | NA | NA | NA | NA | NA | 1 | 0 | 0.89 | 0.12 | 0.74 | 0.33 | 0.59 | 0.53 | 0.54 | 0.63 | 0.52 | 0.53 | 0.36 | 0.74 | 0.37 | 0.69 | 0.31 | 0.8 |
3613 | 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 | 2.46 | 2.33 | 2.40 | 2.37 | 1.87 | 1.39 | 1.28 | 0.99 | 0.88 | 2.46 | 2.33 | 2.40 | 2.37 | 1.87 | 1.39 | 1.28 | 0.99 | 0.88 | 19.68 | 11.87 | 7.80 | 5.09 | 2.42 | 2.31 | 1.57 | 0.83 | 0.55 | 19.68 | 11.87 | 7.80 | 5.09 | 2.42 | 2.31 | 1.57 | 0.83 | 0.55 | 19.67 | 10.14 | 5.76 | 3.54 | 1.40 | 0.69 | 0.42 | 0.17 | 0.12 | 19.67 | 10.14 | 5.76 | 3.54 | 1.40 | 0.69 | 0.42 | 0.17 | 0.12 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 83 | 127 | 92.99 | 89.25 | 1 | 1 | 1.02 | 1 | 1.17 | 1.35 | 1.44 | 1.73 | 2.11 | 2.31 | 3.32 | 3.14 | 2 | 0 | 2 | 2 | 3 | 1 | 0 | 0.97 | 0.07 | 0.85 | 0.35 | 0.69 | 0.73 | 0.88 | 0.23 | 0.9 | 0.14 | 0.72 | 0.35 | 0.93 | 0.07 | 0.88 | 0.11 |
19123 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:358-936 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1] | InBetween | 2.67 | 2.45 | 2.31 | 1.92 | 1.81 | 1.30 | 0.96 | 0.97 | 0.86 | 2.67 | 2.45 | 2.31 | 1.92 | 1.81 | 1.30 | 0.96 | 0.97 | 0.86 | 21.38 | 10.79 | 6.00 | 3.24 | 1.64 | 1.97 | 0.98 | 0.64 | 0.49 | 21.38 | 10.79 | 6.00 | 3.24 | 1.64 | 1.97 | 0.98 | 0.64 | 0.49 | 21.38 | 10.69 | 5.54 | 2.87 | 1.36 | 0.64 | 0.32 | 0.16 | 0.11 | 21.38 | 10.69 | 5.54 | 2.87 | 1.36 | 0.64 | 0.32 | 0.16 | 0.11 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 64 | 62.02 | 19.86 | 1.93 | 1.48 | 4.15 | 1 | 1.01 | 1.08 | 1.13 | 1.21 | 1.15 | 1.16 | 1.38 | 1.45 | NA | NA | NA | NA | NA | 1 | 0 | 1 | 0 | 0.96 | 0.08 | 0.93 | 0.13 | 0.99 | 0.03 | 1.04 | 0 | 1.05 | 0 | 1.03 | 0 | 0.98 | 0.02 |
5329 | libgromacs_mpi.so.9.0.0 - simd_prune_kernel.cpp:144-206 [...] | void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Innermost | 2.27 | 2.15 | 2.19 | 2.12 | 1.78 | 1.39 | 1.18 | 0.92 | 0.78 | 2.27 | 2.15 | 2.19 | 2.12 | 1.78 | 1.39 | 1.18 | 0.92 | 0.78 | 18.18 | 9.44 | 5.50 | 3.27 | 1.50 | 1.23 | 0.79 | 0.35 | 0.27 | 18.18 | 9.44 | 5.50 | 3.27 | 1.50 | 1.23 | 0.79 | 0.35 | 0.27 | 18.18 | 9.40 | 5.27 | 3.16 | 1.34 | 0.69 | 0.39 | 0.15 | 0.10 | 18.18 | 9.40 | 5.27 | 3.16 | 1.34 | 0.69 | 0.39 | 0.15 | 0.10 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 87.21 | 80.95 | 1.06 | 1 | 1.13 | 1 | 1 | 1.04 | 1.03 | 1.13 | 1.13 | 1.27 | 1.49 | 1.77 | 1.25 | 0 | 0 | 1 | 1.75 | 1 | 0 | 0.97 | 0.07 | 0.86 | 0.3 | 0.72 | 0.6 | 0.85 | 0.27 | 0.83 | 0.24 | 0.73 | 0.32 | 0.92 | 0.07 | 0.93 | 0.06 |
3603 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | 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 | 1.69 | 1.54 | 1.48 | 1.29 | 1.27 | 1.00 | 0.84 | 0.72 | 0.63 | 1.69 | 1.54 | 1.48 | 1.29 | 1.27 | 1.00 | 0.84 | 0.72 | 0.63 | 13.49 | 7.27 | 4.41 | 2.66 | 1.34 | 1.08 | 0.62 | 0.31 | 0.24 | 13.49 | 7.27 | 4.41 | 2.66 | 1.34 | 1.08 | 0.62 | 0.31 | 0.24 | 13.49 | 6.71 | 3.55 | 1.93 | 0.95 | 0.50 | 0.28 | 0.12 | 0.08 | 13.49 | 6.71 | 3.55 | 1.93 | 0.95 | 0.50 | 0.28 | 0.12 | 0.08 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 89.39 | 83.49 | 1 | 1 | 1.02 | 1 | 1.08 | 1.24 | 1.38 | 1.41 | 1.36 | 1.4 | 1.71 | 1.94 | 4 | 1 | 4 | 1 | 1 | 1 | 0 | 1.01 | 0 | 0.95 | 0.08 | 0.87 | 0.17 | 0.89 | 0.14 | 0.85 | 0.15 | 0.76 | 0.21 | 0.87 | 0.09 | 0.84 | 0.1 |
16663 | 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>) [clone .isra.0] | InBetween | 1.53 | 1.24 | 1.17 | 1.08 | 0.94 | 0.68 | 0.59 | 0.61 | 0.61 | 1.53 | 1.24 | 1.17 | 1.08 | 0.94 | 0.68 | 0.59 | 0.61 | 0.61 | 12.22 | 6.20 | 3.53 | 2.19 | 1.29 | 1.24 | 0.71 | 0.45 | 0.37 | 12.22 | 6.20 | 3.53 | 2.19 | 1.29 | 1.24 | 0.71 | 0.45 | 0.37 | 12.22 | 5.40 | 2.81 | 1.61 | 0.70 | 0.34 | 0.20 | 0.10 | 0.08 | 12.22 | 5.40 | 2.81 | 1.61 | 0.70 | 0.34 | 0.20 | 0.10 | 0.08 | 1 | 2 | 4 | 8 | 16 | 20 | 39 | 78 | 113 | 41.3 | 16.85 | 1.35 | 3 | 7.98 | 1 | 1.15 | 1.26 | 1.36 | 1.84 | 2.3 | 2.23 | 2.73 | 2.71 | NA | NA | NA | NA | NA | 1 | 0 | 1.13 | 0 | 1.09 | 0 | 0.95 | 0.06 | 1.09 | 0 | 1.13 | 0 | 0.98 | 0.01 | 0.93 | 0.05 | 0.79 | 0.13 |
19129 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:277-292 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1] | InBetween | 1.51 | 1.41 | 1.40 | 2.21 | 1.15 | 0.75 | 0.57 | 0.58 | 0.51 | 1.51 | 1.41 | 1.40 | 2.21 | 1.15 | 0.75 | 0.57 | 0.58 | 0.51 | 12.09 | 6.30 | 3.56 | 3.60 | 1.08 | 1.10 | 0.58 | 0.38 | 0.28 | 12.09 | 6.30 | 3.56 | 3.60 | 1.08 | 1.10 | 0.58 | 0.38 | 0.28 | 12.09 | 6.16 | 3.35 | 3.30 | 0.86 | 0.37 | 0.19 | 0.10 | 0.07 | 12.09 | 6.16 | 3.35 | 3.30 | 0.86 | 0.37 | 0.19 | 0.10 | 0.07 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 64 | 26.41 | 9.94 | 1 | 1.32 | 6.25 | 1 | 1.02 | 1.06 | 1.09 | 1.25 | 1.12 | 1.16 | 1.36 | 1.42 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0.03 | 0.9 | 0.14 | 0.46 | 1.2 | 0.87 | 0.14 | 1.02 | 0 | 0.99 | 0 | 0.96 | 0.02 | 0.94 | 0.03 |
3607 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | 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 | 1.28 | 1.23 | 1.21 | 1.18 | 0.93 | 0.70 | 0.57 | 0.52 | 0.47 | 1.28 | 1.23 | 1.21 | 1.18 | 0.93 | 0.70 | 0.57 | 0.52 | 0.47 | 10.26 | 6.16 | 3.90 | 2.48 | 1.23 | 1.27 | 0.71 | 0.47 | 0.30 | 10.26 | 6.16 | 3.90 | 2.48 | 1.23 | 1.27 | 0.71 | 0.47 | 0.30 | 10.26 | 5.37 | 2.91 | 1.76 | 0.69 | 0.35 | 0.19 | 0.09 | 0.06 | 10.26 | 5.37 | 2.91 | 1.76 | 0.69 | 0.35 | 0.19 | 0.09 | 0.06 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 80 | 117 | 90.13 | 84.17 | 1 | 1 | 1.02 | 1 | 1.15 | 1.34 | 1.41 | 1.78 | 2.28 | 2.34 | 3.4 | 3.01 | 4 | 1 | 4 | 1 | 1 | 1 | 0 | 0.95 | 0.06 | 0.88 | 0.14 | 0.73 | 0.32 | 0.92 | 0.07 | 0.92 | 0.06 | 0.85 | 0.09 | 0.91 | 0.05 | 0.86 | 0.07 |
3605 | 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 | 1.02 | 1.00 | 0.93 | 0.72 | 0.92 | 0.81 | 0.66 | 0.46 | 0.41 | 1.02 | 1.00 | 0.93 | 0.72 | 0.92 | 0.81 | 0.66 | 0.46 | 0.41 | 8.15 | 4.55 | 3.12 | 1.65 | 3.08 | 3.82 | 2.33 | 1.17 | 0.51 | 8.15 | 4.55 | 3.12 | 1.65 | 3.08 | 3.82 | 2.33 | 1.17 | 0.51 | 8.15 | 4.36 | 2.24 | 1.08 | 0.69 | 0.40 | 0.22 | 0.08 | 0.05 | 8.15 | 4.36 | 2.24 | 1.08 | 0.69 | 0.40 | 0.22 | 0.08 | 0.05 | 1 | 2 | 4 | 8 | 8 | 8 | 16 | 26 | 58 | 96.3 | 86.11 | 1 | 1 | 1.02 | 1 | 1.04 | 1.4 | 1.53 | 2.23 | 2.4 | 2.69 | 3.14 | 2.84 | 1 | 0 | 1 | 2 | 3 | 1 | 0 | 0.94 | 0.06 | 0.91 | 0.08 | 0.95 | 0.04 | 0.74 | 0.24 | 0.64 | 0.29 | 0.59 | 0.27 | 0.83 | 0.08 | 0.78 | 0.09 |
5212 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:162-3583 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.49 | 0.67 | 0.83 | 1.06 | 0.82 | 0.62 | 0.63 | 0.36 | 0.37 | 1.71 | 1.83 | 1.90 | 1.91 | 1.65 | 1.21 | 1.16 | 0.80 | 0.79 | 3.91 | 3.09 | 2.18 | 1.75 | 0.85 | 0.76 | 0.61 | 0.14 | 0.14 | 13.69 | 8.00 | 4.87 | 3.04 | 1.52 | 1.26 | 0.89 | 0.27 | 0.24 | 3.91 | 2.93 | 2.00 | 1.58 | 0.61 | 0.30 | 0.21 | 0.06 | 0.05 | 13.69 | 7.98 | 4.56 | 2.85 | 1.23 | 0.60 | 0.38 | 0.13 | 0.10 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 12.69 | 11.37 | 2.1 | 2.51 | 8.98 | 1 | 1.05 | 1.09 | 1.11 | 1.39 | 1.56 | 1.83 | 1.56 | 1.91 | NA | NA | NA | NA | NA | 1 | 0 | 0.67 | 0.22 | 0.49 | 0.43 | 0.31 | 0.73 | 0.4 | 0.49 | 0.4 | 0.37 | 0.29 | 0.44 | 0.51 | 0.18 | 0.41 | 0.22 |
16999 | libgromacs_mpi.so.9.0.0 - settle.cpp:425-433 [...] | void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 16, float const*, true, false>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*) [clone .constprop.0] | Single | 1.18 | 1.04 | 0.94 | 0.72 | 0.62 | 0.45 | 0.31 | 0.32 | 0.31 | 1.18 | 1.04 | 0.94 | 0.72 | 0.62 | 0.45 | 0.31 | 0.32 | 0.31 | 9.43 | 4.73 | 2.91 | 1.50 | 0.67 | 0.56 | 0.27 | 0.17 | 0.13 | 9.43 | 4.73 | 2.91 | 1.50 | 0.67 | 0.56 | 0.27 | 0.17 | 0.13 | 9.43 | 4.55 | 2.25 | 1.07 | 0.47 | 0.22 | 0.10 | 0.05 | 0.04 | 9.43 | 4.55 | 2.25 | 1.07 | 0.47 | 0.22 | 0.10 | 0.05 | 0.04 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 100 | 100 | 1.01 | 1 | 1 | 1 | 1.04 | 1.3 | 1.4 | 1.44 | 1.6 | 1.65 | 2.08 | 2.21 | 3 | 0 | 0 | 3 | 37 | 1 | 0 | 1.04 | 0 | 1.05 | 0 | 1.1 | 0 | 1.26 | 0 | 1.33 | 0 | 1.44 | 0 | 1.35 | 0 | 1.2 | 0 |
19200 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:853-855 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 1.44 | 1.31 | 0.82 | 0.68 | 0.59 | 0.51 | 0.22 | 0.00 | 0.30 | 1.44 | 1.31 | 0.82 | 0.68 | 0.59 | 0.51 | 0.22 | 0.00 | 0.30 | 11.49 | 5.73 | 2.07 | 1.05 | 0.58 | 0.78 | 0.25 | | 0.17 | 11.49 | 5.73 | 2.07 | 1.05 | 0.58 | 0.78 | 0.25 | | 0.17 | 11.49 | 5.73 | 1.96 | 1.01 | 0.44 | 0.25 | 0.07 | | 0.04 | 11.49 | 5.73 | 1.96 | 1.01 | 0.44 | 0.25 | 0.07 | | 0.04 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | | 64 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1 | 1.06 | 1.04 | 1.32 | 1.15 | 1.27 | 0 | 1.46 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 1 | -0 | 1.47 | 0 | 1.42 | 0 | 1.64 | 0 | 1.42 | 0 | 2.43 | 0 | | | 1.53 | 0 |
18600 | libgromacs_mpi.so.9.0.0 - bonded.cpp:1151-1177 [...] | 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 | 0.85 | 0.77 | 0.69 | 0.55 | 0.40 | 0.29 | 0.30 | 0.26 | 1.14 | 0.93 | 0.85 | 0.75 | 0.63 | 0.44 | 0.32 | 0.33 | 0.30 | 8.29 | 4.12 | 2.34 | 1.32 | 0.79 | 0.59 | 0.37 | 0.30 | 0.16 | 9.09 | 4.50 | 2.58 | 1.45 | 0.89 | 0.68 | 0.41 | 0.34 | 0.17 | 8.29 | 3.71 | 1.85 | 1.03 | 0.41 | 0.20 | 0.10 | 0.05 | 0.03 | 9.09 | 4.05 | 2.03 | 1.12 | 0.47 | 0.22 | 0.11 | 0.06 | 0.04 | 1 | 2 | 4 | 8 | 16 | 19 | 38 | 72 | 111 | 77.49 | 49.4 | 1.06 | 1.05 | 1.35 | 1 | 1.11 | 1.26 | 1.29 | 1.9 | 1.78 | 2.25 | 3.4 | 2.65 | NA | NA | NA | NA | NA | 1 | 0 | 1.12 | 0 | 1.12 | 0 | 1.01 | 0 | 1.25 | 0 | 1.32 | 0 | 1.34 | 0 | 1.31 | 0 | 1.27 | 0 |
4094 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:1137-1143 [...] | reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone ._omp_fn.0] | Innermost | 0.18 | 0.22 | 0.24 | 0.27 | 0.27 | 0.22 | 0.19 | 0.23 | 0.26 | 0.18 | 0.22 | 0.24 | 0.27 | 0.27 | 0.22 | 0.19 | 0.23 | 0.26 | 1.43 | 0.97 | 0.63 | 0.49 | 0.29 | 0.24 | 0.17 | 0.11 | 0.09 | 1.43 | 0.97 | 0.63 | 0.49 | 0.29 | 0.24 | 0.17 | 0.11 | 0.09 | 1.43 | 0.95 | 0.57 | 0.40 | 0.21 | 0.11 | 0.06 | 0.04 | 0.03 | 1.43 | 0.95 | 0.57 | 0.40 | 0.21 | 0.11 | 0.06 | 0.04 | 0.03 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 0 | 6.25 | 1.11 | 1.1 | 9.41 | 1 | 1.02 | 1.12 | 1.21 | 1.41 | 1.41 | 1.69 | 2 | 1.88 | 0 | 2 | 0 | 2 | 0 | 1 | 0 | 0.75 | 0.05 | 0.63 | 0.09 | 0.45 | 0.15 | 0.43 | 0.16 | 0.42 | 0.13 | 0.35 | 0.12 | 0.29 | 0.16 | 0.22 | 0.2 |
16656 | 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 | 0.52 | 0.54 | 0.52 | 0.44 | 0.38 | 0.27 | 0.22 | 0.24 | 0.23 | 0.52 | 0.54 | 0.52 | 0.44 | 0.38 | 0.27 | 0.22 | 0.24 | 0.23 | 4.18 | 2.60 | 1.59 | 0.83 | 0.54 | 0.44 | 0.31 | 0.18 | 0.15 | 4.18 | 2.60 | 1.59 | 0.83 | 0.54 | 0.44 | 0.31 | 0.18 | 0.15 | 4.18 | 2.36 | 1.24 | 0.66 | 0.29 | 0.13 | 0.07 | 0.04 | 0.03 | 4.18 | 2.36 | 1.24 | 0.66 | 0.29 | 0.13 | 0.07 | 0.04 | 0.03 | 1 | 2 | 4 | 8 | 16 | 20 | 39 | 75 | 112 | 42.11 | 11.84 | 1 | 1.11 | 5 | 1 | 1.1 | 1.29 | 1.27 | 1.9 | 2.06 | 2.58 | 2.71 | 2.85 | 0 | 2 | 1 | 5 | 2 | 1 | 0 | 0.88 | 0.06 | 0.84 | 0.08 | 0.8 | 0.09 | 0.91 | 0.03 | 0.99 | 0 | 0.87 | 0.03 | 0.82 | 0.04 | 0.7 | 0.07 |
16680 | libgromacs_mpi.so.9.0.0 - lincs.cpp:845-857 [...] | gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa... | Single | 0.45 | 0.47 | 0.45 | 0.48 | 0.41 | 0.26 | 0.22 | 0.25 | 0.23 | 0.45 | 0.47 | 0.45 | 0.48 | 0.41 | 0.26 | 0.22 | 0.25 | 0.23 | 3.57 | 2.16 | 1.30 | 0.87 | 0.69 | 0.43 | 0.25 | 0.20 | 0.12 | 3.57 | 2.16 | 1.30 | 0.87 | 0.69 | 0.43 | 0.25 | 0.20 | 0.12 | 3.57 | 2.04 | 1.08 | 0.72 | 0.30 | 0.13 | 0.07 | 0.04 | 0.03 | 3.57 | 2.04 | 1.08 | 0.72 | 0.30 | 0.13 | 0.07 | 0.04 | 0.03 | 1 | 2 | 4 | 8 | 16 | 20 | 37 | 73 | 110 | 100 | 91.36 | 1.01 | 1 | 1.06 | 1 | 1.06 | 1.21 | 1.21 | 2.25 | 2.09 | 2 | 2.74 | 2.3 | 1 | 6 | 0 | 0 | 12 | 1 | 0 | 0.87 | 0.06 | 0.83 | 0.08 | 0.62 | 0.18 | 0.73 | 0.11 | 0.87 | 0.04 | 0.75 | 0.05 | 0.68 | 0.08 | 0.62 | 0.09 |
19039 | libgromacs_mpi.so.9.0.0 - stl_vector.h:1126-1126 [...] | do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>) | Innermost | 0.00 | 0.24 | 0.26 | 0.27 | 0.32 | 0.20 | 0.14 | 0.27 | 0.23 | 0.00 | 0.24 | 0.26 | 0.27 | 0.32 | 0.20 | 0.14 | 0.27 | 0.23 | | 1.19 | 0.73 | 0.46 | 0.35 | 0.44 | 0.25 | 0.21 | 0.13 | | 1.19 | 0.73 | 0.46 | 0.35 | 0.44 | 0.25 | 0.21 | 0.13 | | 1.05 | 0.63 | 0.40 | 0.24 | 0.10 | 0.05 | 0.04 | 0.03 | | 1.05 | 0.63 | 0.40 | 0.24 | 0.10 | 0.05 | 0.04 | 0.03 | | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 64 | 0 | 6.41 | 1.4 | 1 | 7.08 | 0 | 1.14 | 1.16 | 1.16 | 1.47 | 1.66 | 1.95 | 1.67 | 1.45 | 1.75 | 0 | 4 | 4.75 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
4108 | libgromacs_mpi.so.9.0.0 - atomdata.cpp:226-236 | copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int) | Single | 0.18 | 0.21 | 0.30 | 0.52 | 0.30 | 0.19 | 0.19 | 0.19 | 0.21 | 0.18 | 0.21 | 0.30 | 0.52 | 0.30 | 0.19 | 0.19 | 0.19 | 0.21 | 1.44 | 0.95 | 0.77 | 1.02 | 0.29 | 0.21 | 0.19 | 0.08 | 0.07 | 1.44 | 0.95 | 0.77 | 1.02 | 0.29 | 0.21 | 0.19 | 0.08 | 0.07 | 1.43 | 0.91 | 0.71 | 0.78 | 0.23 | 0.10 | 0.06 | 0.03 | 0.03 | 1.43 | 0.91 | 0.71 | 0.78 | 0.23 | 0.10 | 0.06 | 0.03 | 0.03 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 0 | 6.66 | 1.28 | 1 | 11 | 1 | 1.04 | 1.09 | 1.31 | 1.31 | 1.41 | 1.85 | 1.78 | 1.82 | 0 | 0 | 0 | 7 | 0 | 1 | 0 | 0.79 | 0.04 | 0.51 | 0.15 | 0.23 | 0.4 | 0.4 | 0.18 | 0.47 | 0.1 | 0.36 | 0.12 | 0.35 | 0.12 | 0.27 | 0.15 |
5218 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:162-226 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.53 | 0.50 | 0.46 | 0.39 | 0.47 | 0.36 | 0.34 | 0.23 | 0.20 | 0.53 | 0.50 | 0.46 | 0.39 | 0.47 | 0.36 | 0.34 | 0.23 | 0.20 | 4.24 | 2.26 | 1.16 | 0.68 | 0.47 | 0.34 | 0.24 | 0.12 | 0.09 | 4.24 | 2.26 | 1.16 | 0.68 | 0.47 | 0.34 | 0.24 | 0.12 | 0.09 | 4.25 | 2.19 | 1.11 | 0.58 | 0.35 | 0.18 | 0.11 | 0.04 | 0.03 | 4.25 | 2.19 | 1.11 | 0.58 | 0.35 | 0.18 | 0.11 | 0.04 | 0.03 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 88.25 | 44.17 | 1.03 | 1.11 | 1.48 | 1 | 1.03 | 1.05 | 1.17 | 1.35 | 1.22 | 1.36 | 2.11 | 2.24 | 3 | 0 | 0 | 1 | 0 | 1 | 0 | 0.97 | 0.01 | 0.95 | 0.02 | 0.92 | 0.03 | 0.76 | 0.11 | 0.75 | 0.09 | 0.59 | 0.14 | 0.88 | 0.03 | 0.82 | 0.04 |
16660 | 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>) [clone .isra.0] | InBetween | 0.57 | 0.58 | 0.57 | 0.53 | 0.42 | 0.26 | 0.20 | 0.21 | 0.20 | 0.57 | 0.58 | 0.57 | 0.53 | 0.42 | 0.26 | 0.20 | 0.21 | 0.20 | 4.56 | 2.86 | 1.70 | 1.09 | 0.64 | 0.45 | 0.24 | 0.17 | 0.18 | 4.56 | 2.86 | 1.70 | 1.09 | 0.64 | 0.45 | 0.24 | 0.17 | 0.18 | 4.56 | 2.55 | 1.36 | 0.79 | 0.32 | 0.13 | 0.07 | 0.03 | 0.03 | 4.56 | 2.55 | 1.36 | 0.79 | 0.32 | 0.13 | 0.07 | 0.03 | 0.03 | 1 | 2 | 4 | 8 | 16 | 20 | 39 | 75 | 110 | 41.3 | 16.85 | 1.35 | 3 | 7.98 | 1 | 1.12 | 1.25 | 1.38 | 2.04 | 2.18 | 2.2 | 2.93 | 3.91 | NA | NA | NA | NA | NA | 1 | 0 | 0.89 | 0.06 | 0.84 | 0.09 | 0.72 | 0.15 | 0.9 | 0.04 | 1.1 | 0 | 1.07 | 0 | 1.03 | 0 | 0.89 | 0.02 |
18614 | libgromacs_mpi.so.9.0.0 - bonded.cpp:2022-2124 [...] | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*,... | Outermost | 0.58 | 0.53 | 0.44 | 0.38 | 0.40 | 0.28 | 0.21 | 0.23 | 0.20 | 0.76 | 0.74 | 0.61 | 0.51 | 0.55 | 0.39 | 0.28 | 0.32 | 0.27 | 4.65 | 2.80 | 1.58 | 0.86 | 0.62 | 0.51 | 0.34 | 0.22 | 0.18 | 6.12 | 3.90 | 2.17 | 1.15 | 0.81 | 0.68 | 0.39 | 0.30 | 0.22 | 4.65 | 2.33 | 1.06 | 0.57 | 0.30 | 0.14 | 0.07 | 0.04 | 0.03 | 6.12 | 3.23 | 1.47 | 0.77 | 0.42 | 0.19 | 0.09 | 0.05 | 0.04 | 1 | 2 | 4 | 8 | 16 | 19 | 37 | 67 | 103 | 71.55 | 33.36 | 1 | 1.13 | 1.89 | 1 | 1.2 | 1.49 | 1.51 | 2.06 | 2.18 | 2.85 | 2.9 | 3.63 | 2 | 0 | 0 | 16 | 0 | 1 | 0 | 1 | 0 | 1.09 | 0 | 1.03 | 0 | 0.97 | 0.01 | 1.04 | 0 | 1.05 | 0 | 0.92 | 0.02 | 0.93 | 0.01 |
19028 | libgromacs_mpi.so.9.0.0 - pme_redistribute.cpp:455-468 [...] | dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef<gmx::BasicVector<float> >, bool) | Single | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.18 | 0.12 | 0.23 | 0.19 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.18 | 0.12 | 0.23 | 0.19 | | | | | | 0.44 | 0.24 | 0.19 | 0.12 | | | | | | 0.44 | 0.24 | 0.19 | 0.12 | | | | | | 0.09 | 0.04 | 0.04 | 0.02 | | | | | | 0.09 | 0.04 | 0.04 | 0.02 | | | | | | 12 | 24 | 44 | 64 | 0 | 6.67 | 1.35 | 1 | 7.15 | 0 | 0 | 0 | 0 | 0 | 1.83 | 2.29 | 1.74 | 1.63 | 1.75 | 0 | 1 | 4.75 | 0 | | | | | | | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
18780 | libgromacs_mpi.so.9.0.0 - pairs.cpp:873-903 [...] | 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 | 0.58 | 0.49 | 0.45 | 0.36 | 0.35 | 0.25 | 0.20 | 0.21 | 0.19 | 0.83 | 0.71 | 0.67 | 0.57 | 0.52 | 0.34 | 0.25 | 0.26 | 0.24 | 4.65 | 2.72 | 1.61 | 0.82 | 0.51 | 0.48 | 0.26 | 0.22 | 0.16 | 6.61 | 3.79 | 2.34 | 1.31 | 0.67 | 0.60 | 0.31 | 0.27 | 0.18 | 4.65 | 2.12 | 1.08 | 0.53 | 0.26 | 0.13 | 0.07 | 0.03 | 0.02 | 6.61 | 3.12 | 1.61 | 0.85 | 0.39 | 0.17 | 0.08 | 0.04 | 0.03 | 1 | 2 | 4 | 8 | 16 | 19 | 39 | 66 | 101 | 67.69 | 35.96 | 1.11 | 1.05 | 1.74 | 1 | 1.28 | 1.5 | 1.55 | 1.94 | 2.25 | 2.36 | 3.29 | 3.34 | NA | NA | NA | NA | NA | 1 | 0 | 1.1 | 0 | 1.08 | 0 | 1.09 | 0 | 1.1 | 0 | 1.16 | 0 | 1.08 | 0 | 1.04 | 0 | 0.98 | 0 |
19208 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:787-789 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.00 | 0.38 | 0.41 | 0.18 | 0.00 | 0.18 | 0.00 | 0.22 | 0.18 | 0.00 | 0.38 | 0.41 | 0.18 | 0.00 | 0.18 | 0.00 | 0.22 | 0.18 | | 1.68 | 1.04 | 0.31 | | 0.29 | | 0.17 | 0.12 | | 1.68 | 1.04 | 0.31 | | 0.29 | | 0.17 | 0.12 | | 1.64 | 0.98 | 0.26 | | 0.09 | | 0.04 | 0.02 | | 1.64 | 0.98 | 0.26 | | 0.09 | | 0.04 | 0.02 | | 2 | 4 | 8 | | 12 | | 44 | 64 | 0 | 12.5 | 1 | 1 | 5.33 | 0 | 1.02 | 1.06 | 1.19 | 0 | 1.23 | 0 | 1.53 | 1.69 | 0 | 2 | 0 | 0 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | | | 1 | 0 | | | 1 | 0 | 1 | 0 |
19147 | libgromacs_mpi.so.9.0.0 - pme_spread.cpp:104-133 [...] | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.0] | Innermost | 0.48 | 0.45 | 0.46 | 0.48 | 0.38 | 0.25 | 0.20 | 0.20 | 0.17 | 0.48 | 0.45 | 0.46 | 0.48 | 0.38 | 0.25 | 0.20 | 0.20 | 0.17 | 3.83 | 2.01 | 1.14 | 0.86 | 0.34 | 0.40 | 0.21 | 0.17 | 0.12 | 3.83 | 2.01 | 1.14 | 0.86 | 0.34 | 0.40 | 0.21 | 0.17 | 0.12 | 3.83 | 1.95 | 1.10 | 0.71 | 0.29 | 0.13 | 0.07 | 0.03 | 0.02 | 3.83 | 1.95 | 1.10 | 0.71 | 0.29 | 0.13 | 0.07 | 0.03 | 0.02 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 64 | 6.06 | 7.39 | 1.17 | 1.53 | 12.53 | 1 | 1.03 | 1.03 | 1.21 | 1.21 | 1.21 | 1.2 | 1.73 | 1.76 | 2 | 3 | 0 | 0 | 5 | 1 | 0 | 0.98 | 0.01 | 0.87 | 0.06 | 0.67 | 0.16 | 0.84 | 0.06 | 0.95 | 0.01 | 0.89 | 0.02 | 0.87 | 0.03 | 0.87 | 0.02 |
3608 | 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 | 0.17 | 0.15 | 0.18 | 0.20 | 0.21 | 0.16 | 0.16 | 0.16 | 0.16 | 9.31 | 8.93 | 8.90 | 8.56 | 7.81 | 6.05 | 5.69 | 4.17 | 3.70 | 1.33 | 0.65 | 0.48 | 0.34 | 0.24 | 0.18 | 0.12 | 0.08 | 0.06 | 74.49 | 39.35 | 21.83 | 13.25 | 6.18 | 5.04 | 3.21 | 1.32 | 0.91 | 1.33 | 0.64 | 0.44 | 0.30 | 0.16 | 0.08 | 0.05 | 0.03 | 0.02 | 74.49 | 38.98 | 21.37 | 12.78 | 5.85 | 2.99 | 1.89 | 0.70 | 0.49 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 128 | 64.05 | 55.76 | 1.23 | 1.04 | 1.32 | 1 | 1 | 1.1 | 1.14 | 1.55 | 1.4 | 1.47 | 2.04 | 1.89 | NA | NA | NA | NA | NA | 1 | 0 | 1.03 | 0 | 0.76 | 0.04 | 0.56 | 0.09 | 0.53 | 0.1 | 0.51 | 0.08 | 0.39 | 0.1 | 0.4 | 0.09 | 0.33 | 0.11 |
5745 | libgromacs_mpi.so.9.0.0 - domdec.cpp:415-419 [...] | dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*) | Innermost | 0.00 | 0.04 | 0.08 | 0.30 | 0.16 | 0.10 | 0.12 | 0.14 | 0.16 | 0.00 | 0.04 | 0.08 | 0.30 | 0.16 | 0.10 | 0.12 | 0.14 | 0.16 | | 0.18 | 0.25 | 0.67 | 0.17 | 0.11 | 0.10 | 0.08 | 0.06 | | 0.18 | 0.25 | 0.67 | 0.17 | 0.11 | 0.10 | 0.08 | 0.06 | | 0.18 | 0.20 | 0.44 | 0.12 | 0.05 | 0.04 | 0.02 | 0.02 | | 0.18 | 0.20 | 0.44 | 0.12 | 0.05 | 0.04 | 0.02 | 0.02 | | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 127 | 0 | 6.25 | 1 | 1.08 | 8.42 | 0 | 1.03 | 1.23 | 1.53 | 1.39 | 1.52 | 1.48 | 2.23 | 2.1 | 0 | 2 | 0 | 4 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
19026 | libgromacs_mpi.so.9.0.0 - pme_redistribute.cpp:96-103 | pme_calc_pidx_wrapper(gmx::ArrayRef<gmx::BasicVector<float> const>, float const (*) [3], PmeAtomComm*) [clone ._omp_fn.0] | Innermost | 0.00 | 0.29 | 0.29 | 0.23 | 0.22 | 0.16 | 0.12 | 0.14 | 0.12 | 0.00 | 0.29 | 0.29 | 0.23 | 0.22 | 0.16 | 0.12 | 0.14 | 0.12 | | 1.35 | 0.86 | 0.46 | 0.22 | 0.31 | 0.18 | 0.10 | 0.08 | | 1.35 | 0.86 | 0.46 | 0.22 | 0.31 | 0.18 | 0.10 | 0.08 | | 1.25 | 0.70 | 0.34 | 0.16 | 0.08 | 0.04 | 0.02 | 0.02 | | 1.25 | 0.70 | 0.34 | 0.16 | 0.08 | 0.04 | 0.02 | 0.02 | | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 64 | 0 | 6.25 | 3 | 1 | 8 | 0 | 1.08 | 1.22 | 1.35 | 1.32 | 1.48 | 1.73 | 1.57 | 1.85 | 0 | 2 | 4 | 0 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
19025 | libgromacs_mpi.so.9.0.0 - pme_redistribute.cpp:111-118 | pme_calc_pidx_wrapper(gmx::ArrayRef<gmx::BasicVector<float> const>, float const (*) [3], PmeAtomComm*) [clone ._omp_fn.0] | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.12 | 0.12 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.12 | 0.12 | | | | | | | | 0.10 | 0.09 | | | | | | | | 0.10 | 0.09 | | | | | | | | 0.02 | 0.02 | | | | | | | | 0.02 | 0.02 | | | | | | | | 44 | 64 | 0 | 6.25 | 4 | 1 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.76 | 2.08 | 0 | 1 | 5 | 0 | 0 | | | | | | | | | | | | | | | 1 | 0 | 1 | 0 |
16681 | libgromacs_mpi.so.9.0.0 - lincs.cpp:1133-1137 [...] | gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa... | Outermost | 0.27 | 0.27 | 0.31 | 0.27 | 0.25 | 0.16 | 0.11 | 0.11 | 0.11 | 0.33 | 0.32 | 0.37 | 0.32 | 0.28 | 0.18 | 0.13 | 0.13 | 0.13 | 2.18 | 1.30 | 0.98 | 0.55 | 0.33 | 0.27 | 0.18 | 0.11 | 0.07 | 2.61 | 1.51 | 1.21 | 0.65 | 0.37 | 0.28 | 0.18 | 0.15 | 0.08 | 2.18 | 1.19 | 0.74 | 0.40 | 0.18 | 0.08 | 0.04 | 0.02 | 0.01 | 2.61 | 1.39 | 0.88 | 0.48 | 0.21 | 0.09 | 0.04 | 0.02 | 0.02 | 1 | 2 | 4 | 8 | 16 | 20 | 39 | 69 | 101 | 0 | 6.25 | 1.03 | 1.11 | 7.41 | 1 | 1.09 | 1.32 | 1.38 | 1.8 | 2.16 | 3.01 | 3.14 | 2.78 | NA | NA | NA | NA | NA | 1 | 0 | 0.91 | 0.02 | 0.73 | 0.08 | 0.68 | 0.09 | 0.74 | 0.06 | 0.87 | 0.02 | 0.93 | 0.01 | 0.93 | 0.01 | 0.79 | 0.02 |
16679 | libgromacs_mpi.so.9.0.0 - lincs.cpp:966-978 [...] | gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa... | Innermost | 0.15 | 0.16 | 0.15 | 0.14 | 0.13 | 0.11 | 0.09 | 0.11 | 0.10 | 0.15 | 0.16 | 0.15 | 0.14 | 0.13 | 0.11 | 0.09 | 0.11 | 0.10 | 1.22 | 0.71 | 0.40 | 0.30 | 0.18 | 0.21 | 0.13 | 0.09 | 0.09 | 1.22 | 0.71 | 0.40 | 0.30 | 0.18 | 0.21 | 0.13 | 0.09 | 0.09 | 1.22 | 0.69 | 0.36 | 0.20 | 0.10 | 0.05 | 0.03 | 0.02 | 0.01 | 1.22 | 0.69 | 0.36 | 0.20 | 0.10 | 0.05 | 0.03 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 19 | 36 | 68 | 105 | 100 | 87.72 | 1.02 | 1 | 1.1 | 1 | 1.02 | 1.13 | 1.47 | 1.92 | 2.27 | 2.38 | 2.8 | 3.84 | 1 | 5 | 0 | 0 | 6 | 1 | 0 | 0.88 | 0.02 | 0.85 | 0.02 | 0.75 | 0.03 | 0.79 | 0.03 | 0.71 | 0.03 | 0.62 | 0.04 | 0.52 | 0.05 | 0.47 | 0.06 |
5328 | libgromacs_mpi.so.9.0.0 - simd_prune_kernel.cpp:106-230 [...] | void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef<gmx::BasicVector<float> const>, float) | Outermost | 0.10 | 0.09 | 0.11 | 0.12 | 0.12 | 0.09 | 0.10 | 0.10 | 0.10 | 2.37 | 2.25 | 2.30 | 2.25 | 1.90 | 1.48 | 1.28 | 1.02 | 0.87 | 0.79 | 0.41 | 0.29 | 0.26 | 0.12 | 0.11 | 0.09 | 0.07 | 0.04 | 18.97 | 9.83 | 5.78 | 3.46 | 1.60 | 1.30 | 0.87 | 0.36 | 0.28 | 0.79 | 0.40 | 0.26 | 0.19 | 0.09 | 0.04 | 0.03 | 0.02 | 0.01 | 18.97 | 9.80 | 5.53 | 3.35 | 1.43 | 0.73 | 0.43 | 0.17 | 0.12 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 84 | 125 | 50.88 | 46.71 | 1.03 | 1 | 1.75 | 1 | 1.03 | 1.11 | 1.37 | 1.26 | 1.63 | 1.66 | 2.73 | 2.32 | NA | NA | NA | NA | NA | 1 | 0 | 0.98 | 0 | 0.75 | 0.03 | 0.53 | 0.06 | 0.54 | 0.06 | 0.56 | 0.04 | 0.36 | 0.07 | 0.36 | 0.07 | 0.32 | 0.07 |
3610 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | 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 | 0.27 | 0.26 | 0.23 | 0.19 | 0.23 | 0.15 | 0.13 | 0.11 | 0.09 | 0.27 | 0.26 | 0.23 | 0.19 | 0.23 | 0.15 | 0.13 | 0.11 | 0.09 | 2.16 | 1.24 | 0.75 | 0.42 | 0.24 | 0.18 | 0.11 | 0.07 | 0.06 | 2.16 | 1.24 | 0.75 | 0.42 | 0.24 | 0.18 | 0.11 | 0.07 | 0.06 | 2.16 | 1.14 | 0.54 | 0.28 | 0.17 | 0.07 | 0.04 | 0.02 | 0.01 | 2.16 | 1.14 | 0.54 | 0.28 | 0.17 | 0.07 | 0.04 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 80 | 122 | 88.97 | 85.64 | 1 | 1 | 1.02 | 1 | 1.09 | 1.39 | 1.49 | 1.41 | 1.54 | 1.56 | 2.3 | 3.1 | 3 | 2 | 3 | 1 | 2 | 1 | 0 | 0.95 | 0.01 | 1 | 0 | 0.96 | 0.01 | 0.79 | 0.05 | 0.92 | 0.01 | 0.77 | 0.03 | 0.94 | 0.01 | 0.91 | 0.01 |
19204 | libgromacs_mpi.so.9.0.0 - fft5d.cpp:916-918 | fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*) | Innermost | 0.52 | 0.56 | 0.46 | 0.35 | 0.28 | 0.19 | 0.14 | 0.06 | 0.09 | 0.52 | 0.56 | 0.46 | 0.35 | 0.28 | 0.19 | 0.14 | 0.06 | 0.09 | 4.17 | 2.43 | 1.27 | 0.66 | 0.35 | 0.29 | 0.17 | 0.05 | 0.06 | 4.17 | 2.43 | 1.27 | 0.66 | 0.35 | 0.29 | 0.17 | 0.05 | 0.06 | 4.17 | 2.43 | 1.10 | 0.52 | 0.21 | 0.09 | 0.05 | 0.01 | 0.01 | 4.17 | 2.43 | 1.10 | 0.52 | 0.21 | 0.09 | 0.05 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 64 | 0 | 12.5 | 1 | 1 | 8 | 1 | 1 | 1.16 | 1.27 | 1.69 | 1.16 | 1.38 | 1.89 | 1.66 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0.86 | 0.08 | 0.94 | 0.03 | 0.99 | 0 | 1.26 | 0 | 1.39 | 0 | 1.37 | 0 | 3.52 | 0 | 1.79 | 0 |
5221 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:162-226 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.19 | 0.18 | 0.17 | 0.13 | 0.15 | 0.10 | 0.05 | 0.09 | 0.09 | 0.19 | 0.18 | 0.17 | 0.13 | 0.15 | 0.10 | 0.05 | 0.09 | 0.09 | 1.48 | 0.79 | 0.48 | 0.24 | 0.17 | 0.13 | 0.07 | 0.07 | 0.05 | 1.48 | 0.79 | 0.48 | 0.24 | 0.17 | 0.13 | 0.07 | 0.07 | 0.05 | 1.48 | 0.79 | 0.40 | 0.19 | 0.11 | 0.05 | 0.02 | 0.02 | 0.01 | 1.48 | 0.79 | 0.40 | 0.19 | 0.11 | 0.05 | 0.02 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 81 | 119 | 86.26 | 43.71 | 1.03 | 1.11 | 1.48 | 1 | 1.01 | 1.21 | 1.25 | 1.54 | 1.67 | 2.41 | 2.69 | 2.74 | 2.5 | 0 | 0 | 1.5 | 0 | 1 | 0 | 0.94 | 0.01 | 0.93 | 0.01 | 0.96 | 0.01 | 0.84 | 0.02 | 0.95 | 0 | 1.27 | 0 | 0.74 | 0.02 | 0.68 | 0.03 |
3614 | libgromacs_mpi.so.9.0.0 - impl_x86_avx_512_simd_float.h:84-84 [...] | 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 | 0.24 | 0.21 | 0.20 | 0.16 | 0.12 | 0.09 | 0.08 | 0.08 | 0.23 | 0.24 | 0.21 | 0.20 | 0.16 | 0.12 | 0.09 | 0.08 | 0.08 | 1.85 | 1.16 | 0.72 | 0.43 | 0.24 | 0.22 | 0.14 | 0.09 | 0.06 | 1.85 | 1.16 | 0.72 | 0.43 | 0.24 | 0.22 | 0.14 | 0.09 | 0.06 | 1.85 | 1.06 | 0.50 | 0.30 | 0.12 | 0.06 | 0.03 | 0.01 | 0.01 | 1.85 | 1.06 | 0.50 | 0.30 | 0.12 | 0.06 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 19 | 36 | 63 | 98 | 89.36 | 86.44 | 1 | 1 | 1.02 | 1 | 1.09 | 1.42 | 1.42 | 2.05 | 2.23 | 2.57 | 3.25 | 3.06 | 3 | 2 | 3 | 1 | 2 | 1 | 0 | 0.87 | 0.03 | 0.92 | 0.02 | 0.77 | 0.05 | 0.99 | 0 | 1.01 | -0 | 0.94 | 0.01 | 1.05 | -0 | 0.88 | 0.01 |
5738 | libgromacs_mpi.so.9.0.0 - domdec.cpp:289-291 | dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> >, gmx_wallcycle*) | Innermost | 0.00 | 0.01 | 0.05 | 0.13 | 0.07 | 0.04 | 0.06 | 0.07 | 0.08 | 0.00 | 0.01 | 0.05 | 0.13 | 0.07 | 0.04 | 0.06 | 0.07 | 0.08 | | 0.13 | 0.17 | 0.29 | 0.09 | 0.06 | 0.06 | 0.04 | 0.05 | | 0.13 | 0.17 | 0.29 | 0.09 | 0.06 | 0.06 | 0.04 | 0.05 | | 0.07 | 0.12 | 0.19 | 0.05 | 0.02 | 0.02 | 0.01 | 0.01 | | 0.07 | 0.12 | 0.19 | 0.05 | 0.02 | 0.02 | 0.01 | 0.01 | | 1 | 3 | 7 | 15 | 19 | 39 | 76 | 121 | 0 | 9.38 | 1 | 1 | 6.15 | 0 | 1 | 1.07 | 1.31 | 1.5 | 1.83 | 1.73 | 2.47 | 2.99 | 0 | 1 | 1 | 3 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
16820 | libgromacs_mpi.so.9.0.0 - mdatoms.cpp:276-438 [...] | atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*) [clone ._omp_fn.0] | Outermost | 0.02 | 0.04 | 0.05 | 0.05 | 0.07 | 0.05 | 0.05 | 0.07 | 0.08 | 0.03 | 0.04 | 0.05 | 0.05 | 0.07 | 0.05 | 0.05 | 0.07 | 0.08 | 0.20 | 0.16 | 0.13 | 0.10 | 0.07 | 0.06 | 0.05 | 0.05 | 0.04 | 0.21 | 0.16 | 0.13 | 0.10 | 0.07 | 0.06 | 0.05 | 0.05 | 0.04 | 0.20 | 0.16 | 0.11 | 0.07 | 0.05 | 0.02 | 0.02 | 0.01 | 0.01 | 0.20 | 0.16 | 0.11 | 0.08 | 0.05 | 0.02 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 78 | 121 | 10.83 | 9.18 | 1.44 | 1.97 | 6.12 | 1 | 1.05 | 1.16 | 1.34 | 1.5 | 1.66 | 2.2 | 2.8 | 2.53 | NA | NA | NA | NA | NA | 1 | 0 | 0.62 | 0.01 | 0.43 | 0.03 | 0.33 | 0.03 | 0.24 | 0.05 | 0.27 | 0.03 | 0.19 | 0.04 | 0.14 | 0.06 | 0.1 | 0.07 |
18615 | libgromacs_mpi.so.9.0.0 - bonded.cpp:2072-2095 | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*,... | Innermost | 0.18 | 0.21 | 0.17 | 0.14 | 0.15 | 0.10 | 0.07 | 0.08 | 0.07 | 0.18 | 0.21 | 0.17 | 0.14 | 0.15 | 0.10 | 0.07 | 0.08 | 0.07 | 1.47 | 1.10 | 0.60 | 0.32 | 0.22 | 0.17 | 0.11 | 0.08 | 0.07 | 1.47 | 1.10 | 0.60 | 0.32 | 0.22 | 0.17 | 0.11 | 0.08 | 0.07 | 1.47 | 0.90 | 0.41 | 0.20 | 0.11 | 0.05 | 0.02 | 0.01 | 0.01 | 1.47 | 0.90 | 0.41 | 0.20 | 0.11 | 0.05 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 19 | 37 | 60 | 91 | 4.9 | 7.17 | 3.01 | 1 | 9.57 | 1 | 1.22 | 1.46 | 1.61 | 1.92 | 2.02 | 2.74 | 2.85 | 3.4 | 1 | 0 | 0 | 11 | 0 | 1 | 0 | 0.82 | 0.04 | 0.9 | 0.02 | 0.91 | 0.01 | 0.8 | 0.03 | 0.89 | 0.01 | 0.94 | 0 | 0.81 | 0.02 | 0.78 | 0.02 |
19063 | 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 | 0.23 | 0.19 | 0.17 | 0.15 | 0.13 | 0.10 | 0.08 | 0.08 | 0.07 | 0.23 | 0.19 | 0.17 | 0.15 | 0.13 | 0.10 | 0.08 | 0.08 | 0.07 | 1.86 | 0.87 | 0.43 | 0.28 | 0.14 | 0.16 | 0.11 | 0.06 | 0.05 | 1.86 | 0.87 | 0.43 | 0.28 | 0.14 | 0.16 | 0.11 | 0.06 | 0.05 | 1.86 | 0.85 | 0.41 | 0.22 | 0.10 | 0.05 | 0.03 | 0.01 | 0.01 | 1.86 | 0.85 | 0.41 | 0.22 | 0.10 | 0.05 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 64 | 100 | 100 | 1 | 1 | 1 | 1 | 1.02 | 1.05 | 1.28 | 1.45 | 1.22 | 1.57 | 1.47 | 1.89 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 1.09 | 0 | 1.13 | 0 | 1.06 | 0 | 1.16 | 0 | 1.15 | 0 | 1.15 | 0 | 1.02 | -0 | 1.09 | 0 |
3612 | 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 | 0.15 | 0.15 | 0.13 | 0.11 | 0.13 | 0.12 | 0.10 | 0.07 | 0.06 | 0.15 | 0.15 | 0.13 | 0.11 | 0.13 | 0.12 | 0.10 | 0.07 | 0.06 | 1.18 | 0.68 | 0.40 | 0.27 | 0.42 | 0.61 | 0.35 | 0.16 | 0.10 | 1.18 | 0.68 | 0.40 | 0.27 | 0.42 | 0.61 | 0.35 | 0.16 | 0.10 | 1.18 | 0.65 | 0.32 | 0.17 | 0.10 | 0.06 | 0.03 | 0.01 | 0.01 | 1.18 | 0.65 | 0.32 | 0.17 | 0.10 | 0.06 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 7 | 8 | 16 | 20 | 39 | 97.3 | 89.86 | 1 | 1 | 1.02 | 1 | 1.04 | 1.29 | 1.61 | 1.82 | 2.57 | 2.71 | 2.32 | 2.49 | 1 | 0 | 1 | 2 | 3 | 1 | 0 | 0.91 | 0.01 | 0.94 | 0.01 | 0.88 | 0.01 | 0.74 | 0.03 | 0.62 | 0.05 | 0.57 | 0.04 | 0.82 | 0.01 | 0.75 | 0.02 |
19054 | 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 | 0.19 | 0.18 | 0.15 | 0.13 | 0.13 | 0.09 | 0.07 | 0.07 | 0.06 | 0.19 | 0.18 | 0.15 | 0.13 | 0.13 | 0.09 | 0.07 | 0.07 | 0.06 | 1.50 | 0.89 | 0.42 | 0.25 | 0.13 | 0.16 | 0.10 | 0.07 | 0.05 | 1.50 | 0.89 | 0.42 | 0.25 | 0.13 | 0.16 | 0.10 | 0.07 | 0.05 | 1.50 | 0.80 | 0.36 | 0.20 | 0.10 | 0.04 | 0.02 | 0.01 | 0.01 | 1.50 | 0.80 | 0.36 | 0.20 | 0.10 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 62 | 59.12 | 25.09 | 1 | 1.58 | 2.73 | 1 | 1.12 | 1.18 | 1.27 | 1.41 | 1.34 | 1.67 | 1.96 | 2.21 | 0 | 6 | 0 | 0 | 0 | 1 | 0 | 0.94 | 0.01 | 1.04 | 0 | 0.95 | 0.01 | 0.98 | 0 | 1.04 | -0 | 1.04 | -0 | 0.94 | 0 | 0.97 | 0 |
18781 | libgromacs_mpi.so.9.0.0 - pairs.cpp:879-903 [...] | 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 | 0.25 | 0.23 | 0.22 | 0.21 | 0.17 | 0.08 | 0.05 | 0.05 | 0.06 | 0.25 | 0.23 | 0.22 | 0.21 | 0.17 | 0.08 | 0.05 | 0.05 | 0.06 | 1.97 | 1.07 | 0.74 | 0.48 | 0.23 | 0.19 | 0.08 | 0.05 | 0.05 | 1.97 | 1.07 | 0.74 | 0.48 | 0.23 | 0.19 | 0.08 | 0.05 | 0.05 | 1.97 | 1.00 | 0.54 | 0.31 | 0.13 | 0.04 | 0.02 | 0.01 | 0.01 | 1.97 | 1.00 | 0.54 | 0.31 | 0.13 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 19 | 30 | 56 | 87 | 6.21 | 7.41 | 1.56 | 1.25 | 7.5 | 1 | 1.07 | 1.37 | 1.55 | 1.87 | 2.76 | 2.1 | 2.85 | 3.37 | 1 | 0 | 0 | 9.75 | 0 | 1 | 0 | 0.98 | 0 | 0.92 | 0.02 | 0.78 | 0.05 | 0.98 | 0 | 1.5 | 0 | 1.83 | 0 | 1.79 | 0 | 1.37 | 0 |
5219 | libgromacs_mpi.so.9.0.0 - new_allocator.h:187-187 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.03 | 0.04 | 0.07 | 0.10 | 0.08 | 0.05 | 0.08 | 0.05 | 0.06 | 0.03 | 0.04 | 0.07 | 0.10 | 0.08 | 0.05 | 0.08 | 0.05 | 0.06 | 0.25 | 0.21 | 0.20 | 0.21 | 0.09 | 0.05 | 0.09 | 0.04 | 0.06 | 0.25 | 0.21 | 0.20 | 0.21 | 0.09 | 0.05 | 0.09 | 0.04 | 0.06 | 0.25 | 0.19 | 0.17 | 0.14 | 0.06 | 0.03 | 0.03 | 0.01 | 0.01 | 0.25 | 0.19 | 0.17 | 0.14 | 0.06 | 0.03 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 75 | 112 | 2.56 | 8.52 | 1.53 | 1 | 8.49 | 1 | 1.08 | 1.16 | 1.52 | 1.47 | 1.37 | 1.99 | 2.7 | 4.8 | 1.5 | 0.5 | 0 | 0 | 1 | 1 | 0 | 0.67 | 0.01 | 0.37 | 0.05 | 0.22 | 0.07 | 0.26 | 0.06 | 0.32 | 0.03 | 0.15 | 0.07 | 0.23 | 0.04 | 0.18 | 0.05 |
5960 | libgromacs_mpi.so.9.0.0 - ga2la.h:112-114 [...] | int assignInteractionsForAtom<false>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float> const>, In... | Outermost | 0.00 | 0.04 | 0.05 | 0.06 | 0.05 | 0.04 | 0.04 | 0.05 | 0.06 | 0.00 | 0.06 | 0.07 | 0.09 | 0.08 | 0.09 | 0.08 | 0.12 | 0.12 | | 0.22 | 0.15 | 0.16 | 0.08 | 0.08 | 0.05 | 0.05 | 0.06 | | 0.33 | 0.20 | 0.22 | 0.12 | 0.14 | 0.11 | 0.10 | 0.12 | | 0.18 | 0.11 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | 0.01 | | 0.28 | 0.17 | 0.13 | 0.06 | 0.04 | 0.03 | 0.02 | 0.02 | | 2 | 4 | 8 | 15 | 17 | 30 | 61 | 81 | 0.73 | 7.07 | 2.56 | 2.04 | 6.87 | 0 | 1.29 | 1.36 | 1.9 | 1.94 | 2.11 | 2.01 | 2.71 | 3.8 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
5228 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:1330-1430 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.09 | 0.09 | 0.09 | 0.10 | 0.08 | 0.07 | 0.07 | 0.06 | 0.05 | 0.12 | 0.12 | 0.13 | 0.14 | 0.10 | 0.08 | 0.08 | 0.07 | 0.06 | 0.69 | 0.42 | 0.24 | 0.19 | 0.13 | 0.09 | 0.08 | 0.05 | 0.05 | 0.94 | 0.58 | 0.34 | 0.25 | 0.14 | 0.11 | 0.09 | 0.06 | 0.05 | 0.69 | 0.38 | 0.22 | 0.14 | 0.06 | 0.03 | 0.02 | 0.01 | 0.01 | 0.94 | 0.54 | 0.32 | 0.21 | 0.08 | 0.04 | 0.03 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 77 | 97 | 0 | 7.92 | 1 | 1 | 10.11 | 1 | 1.12 | 1.13 | 1.37 | 2.08 | 1.73 | 2.1 | 3.07 | 3.61 | NA | NA | NA | NA | NA | 1 | 0 | 0.93 | 0.01 | 0.8 | 0.02 | 0.61 | 0.04 | 0.69 | 0.03 | 0.63 | 0.03 | 0.49 | 0.03 | 0.55 | 0.03 | 0.51 | 0.03 |
3604 | 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 | 0.12 | 0.11 | 0.09 | 0.07 | 0.08 | 0.07 | 0.05 | 0.05 | 0.05 | 0.12 | 0.11 | 0.09 | 0.07 | 0.08 | 0.07 | 0.05 | 0.05 | 0.05 | 1.00 | 0.54 | 0.33 | 0.21 | 0.31 | 0.34 | 0.21 | 0.14 | 0.09 | 1.00 | 0.54 | 0.33 | 0.21 | 0.31 | 0.34 | 0.21 | 0.14 | 0.09 | 1.00 | 0.47 | 0.22 | 0.10 | 0.06 | 0.03 | 0.02 | 0.01 | 0.01 | 1.00 | 0.47 | 0.22 | 0.10 | 0.06 | 0.03 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 7 | 8 | 16 | 21 | 34 | 95.35 | 85.83 | 1 | 1 | 1.02 | 1 | 1.14 | 1.51 | 1.96 | 2.17 | 2.63 | 2.91 | 2.57 | 2.31 | 2 | 1 | 2 | 2 | 2 | 1 | 0 | 1.05 | 0 | 1.12 | 0 | 1.19 | 0 | 0.98 | 0 | 0.95 | 0 | 0.86 | 0.01 | 0.86 | 0.01 | 0.75 | 0.01 |
5878 | libgromacs_mpi.so.9.0.0 - domdec_specatomcomm.cpp:229-232 | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector<float>*, gmx::BasicVector<float>*, bool) | Innermost | 0.00 | 0.00 | 0.08 | 0.21 | 0.08 | 0.04 | 0.04 | 0.04 | 0.05 | 0.00 | 0.00 | 0.08 | 0.21 | 0.08 | 0.04 | 0.04 | 0.04 | 0.05 | | | 0.30 | 0.48 | 0.13 | 0.06 | 0.05 | 0.04 | 0.04 | | | 0.30 | 0.48 | 0.13 | 0.06 | 0.05 | 0.04 | 0.04 | | | 0.18 | 0.32 | 0.06 | 0.02 | 0.01 | 0.01 | 0.01 | | | 0.18 | 0.32 | 0.06 | 0.02 | 0.01 | 0.01 | 0.01 | | | 4 | 8 | 16 | 20 | 35 | 65 | 98 | 0 | 9.38 | 1 | 1 | 6.15 | 0 | 0 | 1.66 | 1.51 | 2.39 | 2.08 | 1.89 | 3.15 | 3.59 | 0 | 1 | 1 | 1 | 0 | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
18639 | libgromacs_mpi.so.9.0.0 - bonded.cpp:444-1084 [...] | 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 | 0.17 | 0.15 | 0.13 | 0.11 | 0.10 | 0.08 | 0.06 | 0.07 | 0.05 | 0.17 | 0.15 | 0.13 | 0.11 | 0.10 | 0.08 | 0.06 | 0.07 | 0.05 | 1.33 | 0.73 | 0.41 | 0.22 | 0.18 | 0.15 | 0.08 | 0.07 | 0.04 | 1.33 | 0.73 | 0.41 | 0.22 | 0.18 | 0.15 | 0.08 | 0.07 | 0.04 | 1.33 | 0.64 | 0.32 | 0.17 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | 1.33 | 0.64 | 0.32 | 0.17 | 0.08 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 15 | 19 | 34 | 63 | 79 | 10.65 | 8.88 | 1.32 | 1.56 | 7.57 | 1 | 1.14 | 1.29 | 1.36 | 2.15 | 2.44 | 2.13 | 3.08 | 2.97 | 2 | 1 | 0 | 4 | 0.5 | 1 | 0 | 1.05 | 0 | 1.05 | 0 | 1.01 | -0 | 1.06 | 0 | 1.11 | 0 | 1.04 | -0 | 0.86 | 0.01 | 1.11 | 0 |
18957 | 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 | 0.15 | 0.13 | 0.10 | 0.11 | 0.13 | 0.07 | 0.05 | 0.06 | 0.05 | 0.15 | 0.13 | 0.10 | 0.11 | 0.13 | 0.07 | 0.05 | 0.06 | 0.05 | 1.22 | 0.56 | 0.26 | 0.20 | 0.13 | 0.11 | 0.07 | 0.06 | 0.04 | 1.22 | 0.56 | 0.26 | 0.20 | 0.13 | 0.11 | 0.07 | 0.06 | 0.04 | 1.22 | 0.56 | 0.23 | 0.17 | 0.10 | 0.04 | 0.02 | 0.01 | 0.01 | 1.22 | 0.56 | 0.23 | 0.17 | 0.10 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 64 | 100 | 50 | 1 | 1 | 1.36 | 1 | 1 | 1.14 | 1.22 | 1.37 | 1.15 | 1.66 | 2.33 | 2.23 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1.08 | 0 | 1.31 | 0 | 0.91 | 0.01 | 0.77 | 0.03 | 1.06 | -0 | 1.12 | 0 | 0.98 | 0 | 1.05 | -0 |
19053 | 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 | 0.13 | 0.12 | 0.12 | 0.09 | 0.09 | 0.07 | 0.05 | 0.06 | 0.04 | 0.84 | 0.76 | 0.70 | 0.54 | 0.54 | 0.42 | 0.30 | 0.33 | 0.28 | 1.04 | 0.57 | 0.29 | 0.21 | 0.09 | 0.12 | 0.07 | 0.05 | 0.04 | 6.73 | 3.39 | 1.78 | 0.87 | 0.50 | 0.66 | 0.37 | 0.21 | 0.16 | 1.04 | 0.53 | 0.28 | 0.13 | 0.07 | 0.03 | 0.02 | 0.01 | 0.01 | 6.73 | 3.33 | 1.69 | 0.81 | 0.41 | 0.21 | 0.10 | 0.06 | 0.04 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 60 | 36.92 | 22.19 | 1.35 | 1.23 | 1.89 | 1 | 1.09 | 1.06 | 1.61 | 1.33 | 1.32 | 1.71 | 1.86 | 1.89 | NA | NA | NA | NA | NA | 1 | 0 | 0.99 | 0 | 0.94 | 0.01 | 1.02 | -0 | 0.96 | 0 | 0.95 | 0 | 1.06 | -0 | 0.87 | 0.01 | 0.93 | 0 |
18601 | libgromacs_mpi.so.9.0.0 - bonded.cpp:1157-1177 | 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 | 0.10 | 0.08 | 0.08 | 0.06 | 0.08 | 0.05 | 0.03 | 0.04 | 0.04 | 0.10 | 0.08 | 0.08 | 0.06 | 0.08 | 0.05 | 0.03 | 0.04 | 0.04 | 0.79 | 0.38 | 0.24 | 0.13 | 0.10 | 0.09 | 0.05 | 0.04 | 0.04 | 0.79 | 0.38 | 0.24 | 0.13 | 0.10 | 0.09 | 0.05 | 0.04 | 0.04 | 0.79 | 0.34 | 0.18 | 0.09 | 0.06 | 0.02 | 0.01 | 0.01 | 0.01 | 0.79 | 0.34 | 0.18 | 0.09 | 0.06 | 0.02 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 18 | 33 | 54 | 85 | 8.89 | 8.06 | 2.55 | 1 | 10.54 | 1 | 1.11 | 1.32 | 1.38 | 1.83 | 2.22 | 2.31 | 2.63 | 3.19 | NA | NA | NA | NA | NA | 1 | 0 | 1.16 | 0 | 1.1 | 0 | 1.05 | -0 | 0.86 | 0.01 | 1.03 | -0 | 1.11 | -0 | 0.95 | 0 | 0.74 | 0.01 |
18954 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:303-309 [...] | copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int) | Innermost | 0.21 | 0.25 | 0.36 | 0.51 | 0.33 | 0.07 | 0.06 | 0.04 | 0.04 | 0.21 | 0.25 | 0.36 | 0.51 | 0.33 | 0.07 | 0.06 | 0.04 | 0.04 | 1.66 | 1.10 | 0.98 | 0.88 | 0.32 | 0.14 | 0.09 | 0.05 | 0.03 | 1.66 | 1.10 | 0.98 | 0.88 | 0.32 | 0.14 | 0.09 | 0.05 | 0.03 | 1.66 | 1.09 | 0.87 | 0.76 | 0.25 | 0.04 | 0.02 | 0.01 | 0.01 | 1.66 | 1.09 | 0.87 | 0.76 | 0.25 | 0.04 | 0.02 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 44 | 62 | 100 | 50 | 1 | 1 | 1.36 | 1 | 1.01 | 1.13 | 1.16 | 1.28 | 1.44 | 1.73 | 2.18 | 2.07 | 1 | 1 | 2 | 0 | 0 | 1 | 0 | 0.76 | 0.06 | 0.47 | 0.19 | 0.27 | 0.37 | 0.42 | 0.19 | 1.42 | 0 | 1.33 | 0 | 1.79 | 0 | 1.57 | 0 |
16756 | libgromacs_mpi.so.9.0.0 - md_support.cpp:181-219 [...] | void calc_ke_part_normal<false>(float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<gmx::BasicVector<float> const>, float const (*) [3], t_grpopts const*, t_mdatoms const*, gmx_ekindata_t*, t_nrnb*... | Innermost | 0.11 | 0.11 | 0.10 | 0.08 | 0.08 | 0.06 | 0.04 | 0.05 | 0.04 | 0.11 | 0.11 | 0.10 | 0.08 | 0.08 | 0.06 | 0.04 | 0.05 | 0.04 | 0.89 | 0.52 | 0.30 | 0.22 | 0.11 | 0.07 | 0.05 | 0.03 | 0.03 | 0.89 | 0.52 | 0.30 | 0.22 | 0.11 | 0.07 | 0.05 | 0.03 | 0.03 | 0.89 | 0.46 | 0.24 | 0.13 | 0.06 | 0.03 | 0.01 | 0.01 | 0.01 | 0.89 | 0.46 | 0.24 | 0.13 | 0.06 | 0.03 | 0.01 | 0.01 | 0.01 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 78 | 102 | 57.97 | 16.28 | 1.08 | 1.6 | 3.67 | 1 | 1.11 | 1.21 | 1.79 | 1.94 | 1.52 | 2.35 | 2.6 | 3.53 | 1 | 3 | 0 | 2.33 | 0 | 1 | 0 | 0.96 | 0 | 0.91 | 0.01 | 0.89 | 0.01 | 0.94 | 0.01 | 0.9 | 0.01 | 0.95 | 0 | 0.83 | 0.01 | 0.88 | 0.01 |
5962 | libgromacs_mpi.so.9.0.0 - localtopology.cpp:506-537 [...] | int assignInteractionsForAtom<false>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float> const>, In... | Innermost | 0.00 | 0.02 | 0.02 | 0.03 | 0.04 | 0.03 | 0.03 | 0.04 | 0.04 | 0.00 | 0.02 | 0.02 | 0.03 | 0.04 | 0.03 | 0.03 | 0.04 | 0.04 | | 0.11 | 0.08 | 0.07 | 0.05 | 0.06 | 0.04 | 0.04 | 0.04 | | 0.11 | 0.08 | 0.07 | 0.05 | 0.06 | 0.04 | 0.04 | 0.04 | | 0.11 | 0.06 | 0.04 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | | 0.11 | 0.06 | 0.04 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | | 2 | 4 | 8 | 13 | 16 | 30 | 56 | 73 | 0 | 6.25 | 1 | 1 | 10.22 | 0 | 1 | 1.51 | 1.65 | 1.68 | 1.96 | 2.09 | 2.91 | 3.32 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
17000 | libgromacs_mpi.so.9.0.0 - settle.cpp:425-676 [...] | void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 16, float const*, true, true>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*) | Single | 0.13 | 0.12 | 0.11 | 0.08 | 0.08 | 0.05 | 0.04 | 0.05 | 0.04 | 0.13 | 0.12 | 0.11 | 0.08 | 0.08 | 0.05 | 0.04 | 0.05 | 0.04 | 1.04 | 0.58 | 0.32 | 0.18 | 0.09 | 0.07 | 0.05 | 0.04 | 0.03 | 1.04 | 0.58 | 0.32 | 0.18 | 0.09 | 0.07 | 0.05 | 0.04 | 0.03 | 1.04 | 0.51 | 0.25 | 0.12 | 0.06 | 0.02 | 0.01 | 0.01 | 0.00 | 1.04 | 0.51 | 0.25 | 0.12 | 0.06 | 0.02 | 0.01 | 0.01 | 0.00 | 1 | 2 | 4 | 8 | 16 | 20 | 38 | 70 | 93 | 99.8 | 99.83 | 1.01 | 1 | 1 | 1 | 1.14 | 1.28 | 1.54 | 1.57 | 2 | 2.56 | 2.92 | 3.48 | 4 | 0 | 0 | 29 | 5 | 1 | 0 | 1.03 | -0 | 1.03 | -0 | 1.09 | 0 | 1.14 | 0 | 1.39 | 0 | 1.28 | 0 | 1.07 | -0 | 1.11 | -0 |
17049 | libgromacs_mpi.so.9.0.0 - sim_util.cpp:467-467 [...] | setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*) [clone .isra.0] | Single | 0.04 | 0.05 | 0.10 | 0.19 | 0.09 | 0.04 | 0.03 | 0.03 | 0.04 | 0.04 | 0.05 | 0.10 | 0.19 | 0.09 | 0.04 | 0.03 | 0.03 | 0.04 | 0.29 | 0.24 | 0.30 | 0.37 | 0.10 | 0.05 | 0.03 | 0.03 | 0.02 | 0.29 | 0.24 | 0.30 | 0.37 | 0.10 | 0.05 | 0.03 | 0.03 | 0.02 | 0.29 | 0.21 | 0.25 | 0.29 | 0.07 | 0.02 | 0.01 | 0.01 | 0.00 | 0.29 | 0.21 | 0.25 | 0.29 | 0.07 | 0.02 | 0.01 | 0.01 | 0.00 | 1 | 2 | 4 | 8 | 16 | 20 | 39 | 70 | 101 | 100 | 50 | 1 | 1 | 2 | 1 | 1.13 | 1.24 | 1.3 | 1.6 | 1.72 | 2.03 | 3.36 | 2.72 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0.67 | 0.02 | 0.29 | 0.07 | 0.12 | 0.17 | 0.27 | 0.06 | 0.49 | 0.02 | 0.49 | 0.01 | 0.38 | 0.02 | 0.3 | 0.03 |
6794 | libgromacs_mpi.so.9.0.0 - threaded_force_buffer.cpp:178-211 [...] | void gmx::(anonymous namespace)::reduceThreadForceBuffers<float [4]>(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<std::unique_ptr<gmx::ThreadForceBuffer<float [4]>, std::default_delete<gmx::ThreadForceBuffer<fl... | Outermost | 0.07 | 0.08 | 0.09 | 0.07 | 0.08 | 0.04 | 0.03 | 0.04 | 0.03 | 0.07 | 0.08 | 0.09 | 0.07 | 0.08 | 0.04 | 0.03 | 0.04 | 0.03 | 0.55 | 0.37 | 0.31 | 0.15 | 0.12 | 0.07 | 0.05 | 0.05 | 0.03 | 0.55 | 0.37 | 0.31 | 0.15 | 0.12 | 0.07 | 0.05 | 0.05 | 0.03 | 0.55 | 0.36 | 0.22 | 0.10 | 0.06 | 0.02 | 0.01 | 0.01 | 0.00 | 0.55 | 0.36 | 0.22 | 0.10 | 0.06 | 0.02 | 0.01 | 0.01 | 0.00 | 1 | 2 | 4 | 8 | 15 | 19 | 35 | 66 | 83 | 51.06 | 24.21 | 1.85 | 1.52 | 3.41 | 1 | 1.05 | 1.43 | 1.49 | 1.96 | 2.09 | 2.66 | 3.74 | 2.91 | NA | NA | NA | NA | NA | 1 | 0 | 0.76 | 0.02 | 0.63 | 0.03 | 0.66 | 0.02 | 0.59 | 0.03 | 0.86 | 0.01 | 0.75 | 0.01 | 0.67 | 0.01 | 0.63 | 0.01 |
5220 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:162-964 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | Innermost | 0.20 | 0.18 | 0.15 | 0.12 | 0.11 | 0.08 | 0.05 | 0.05 | 0.03 | 0.20 | 0.18 | 0.15 | 0.12 | 0.11 | 0.08 | 0.05 | 0.05 | 0.03 | 1.63 | 0.81 | 0.41 | 0.26 | 0.11 | 0.09 | 0.06 | 0.03 | 0.03 | 1.63 | 0.81 | 0.41 | 0.26 | 0.11 | 0.09 | 0.06 | 0.03 | 0.03 | 1.63 | 0.78 | 0.35 | 0.18 | 0.08 | 0.04 | 0.02 | 0.01 | 0.00 | 1.63 | 0.78 | 0.35 | 0.18 | 0.08 | 0.04 | 0.02 | 0.01 | 0.00 | 1 | 2 | 4 | 8 | 16 | 20 | 39 | 76 | 89 | 2.25 | 7.91 | 1.47 | 1 | 9.22 | 1 | 1.04 | 1.16 | 1.45 | 1.32 | 1.49 | 2.18 | 2.36 | 2.68 | 1.5 | 0.5 | 0 | 0 | 1 | 1 | 0 | 1.05 | 0 | 1.15 | 0 | 1.14 | 0 | 1.22 | 0 | 1.35 | 0 | 1.51 | 0 | 1.66 | 0 | 1.95 | 0 |
17129 | libgromacs_mpi.so.9.0.0 - update.cpp:1706-1706 | gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef<unsigned short const>, t_state*, gmx_wallcycle*, bool) [clone ._omp_fn.0] | Single | 0.12 | 0.10 | 0.08 | 0.07 | 0.07 | 0.05 | 0.03 | 0.04 | 0.03 | 0.12 | 0.10 | 0.08 | 0.07 | 0.07 | 0.05 | 0.03 | 0.04 | 0.03 | 0.99 | 0.42 | 0.30 | 0.13 | 0.07 | 0.07 | 0.06 | 0.03 | 0.02 | 0.99 | 0.42 | 0.30 | 0.13 | 0.07 | 0.07 | 0.06 | 0.03 | 0.02 | 0.99 | 0.42 | 0.20 | 0.10 | 0.05 | 0.02 | 0.01 | 0.01 | 0.00 | 0.99 | 0.42 | 0.20 | 0.10 | 0.05 | 0.02 | 0.01 | 0.01 | 0.00 | 1 | 2 | 4 | 8 | 16 | 20 | 40 | 75 | 91 | 0 | 9.38 | 1 | 1 | 7.11 | 1 | 1.02 | 1.47 | 1.3 | 1.49 | 1.83 | 3.38 | 2.78 | 2.83 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 1.19 | 0 | 1.21 | 0 | 1.24 | 0 | 1.23 | 0 | 1.29 | 0 | 1.39 | 0 | 1.2 | 0 | 1.22 | 0 |
18651 | 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 | 0.06 | 0.06 | 0.07 | 0.05 | 0.05 | 0.04 | 0.03 | 0.03 | 0.03 | 0.06 | 0.06 | 0.07 | 0.05 | 0.05 | 0.04 | 0.03 | 0.03 | 0.03 | 0.51 | 0.37 | 0.26 | 0.14 | 0.12 | 0.10 | 0.04 | 0.04 | 0.04 | 0.51 | 0.37 | 0.26 | 0.14 | 0.12 | 0.10 | 0.04 | 0.04 | 0.04 | 0.51 | 0.28 | 0.17 | 0.07 | 0.04 | 0.02 | 0.01 | 0.01 | 0.00 | 0.51 | 0.28 | 0.17 | 0.07 | 0.04 | 0.02 | 0.01 | 0.01 | 0.00 | 1 | 2 | 4 | 8 | 15 | 18 | 30 | 47 | 62 | 3.64 | 7.61 | 1.3 | 1.1 | 7.17 | 1 | 1.29 | 1.5 | 1.95 | 2.98 | 2.89 | 2.31 | 3.07 | 3.1 | 2 | 1 | 0 | 1 | 1 | 1 | 0 | 0.89 | 0.01 | 0.73 | 0.02 | 0.85 | 0.01 | 0.83 | 0.01 | 0.77 | 0.01 | 0.86 | 0 | 0.72 | 0.01 | 0.63 | 0.01 |
17149 | libgromacs_mpi.so.9.0.0 - avx512fintrin.h:431-13377 [...] | do_update_md(int, int, float, long, float const (*) [3], float (*) [3], float (*) [3], float const (*) [3], TemperatureCoupling, PressureCoupling, int, int, gmx::ArrayRef<unsigned short const>, AccelerationType, gmx::ArrayRef<unsigned short const&... | Single | 0.18 | 0.25 | 0.44 | 0.40 | 0.24 | 0.07 | 0.04 | 0.03 | 0.03 | 0.18 | 0.25 | 0.44 | 0.40 | 0.24 | 0.07 | 0.04 | 0.03 | 0.03 | 1.43 | 1.16 | 1.19 | 0.71 | 0.27 | 0.07 | 0.04 | 0.03 | 0.03 | 1.43 | 1.16 | 1.19 | 0.71 | 0.27 | 0.07 | 0.04 | 0.03 | 0.03 | 1.43 | 1.10 | 1.05 | 0.60 | 0.18 | 0.03 | 0.01 | 0.01 | 0.00 | 1.43 | 1.10 | 1.05 | 0.60 | 0.18 | 0.03 | 0.01 | 0.01 | 0.00 | 1 | 2 | 4 | 8 | 16 | 20 | 39 | 74 | 85 | 100 | 100 | 1 | 1 | 1 | 1 | 1.06 | 1.14 | 1.19 | 1.49 | 1.45 | 2.13 | 3.1 | 4.08 | 0 | 5 | 0 | 0 | 0 | 1 | 0 | 0.66 | 0.09 | 0.34 | 0.29 | 0.3 | 0.28 | 0.49 | 0.12 | 1.38 | 0 | 1.74 | 0 | 1.98 | 0 | 1.95 | 0 |
5981 | libgromacs_mpi.so.9.0.0 - hashedmap.h:274-282 [...] | void make_exclusions_zone<false>(gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef<MolblockIndices const>, std::vector<gmx_moltype_t, std::allocator<gmx_moltype_t> > const&, gmx... | InBetween | 0.00 | 0.04 | 0.04 | 0.03 | 0.05 | 0.01 | 0.02 | 0.03 | 0.03 | 0.00 | 0.04 | 0.04 | 0.03 | 0.05 | 0.04 | 0.04 | 0.04 | 0.05 | | 0.17 | 0.11 | 0.07 | 0.07 | 0.02 | 0.02 | 0.02 | 0.03 | | 0.17 | 0.11 | 0.07 | 0.07 | 0.04 | 0.04 | 0.02 | 0.04 | | 0.16 | 0.09 | 0.04 | 0.03 | 0.01 | 0.01 | 0.00 | 0.00 | | 0.16 | 0.09 | 0.04 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | | 2 | 4 | 8 | 16 | 18 | 37 | 58 | 73 | 0 | 8.59 | 1 | 1 | 7.25 | 0 | 1.02 | 1.3 | 1.62 | 2.06 | 2 | 2.06 | 2.71 | 3.34 | NA | NA | NA | NA | NA | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
5982 | libgromacs_mpi.so.9.0.0 - hashedmap.h:277-282 [...] | void make_exclusions_zone<false>(gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef<MolblockIndices const>, std::vector<gmx_moltype_t, std::allocator<gmx_moltype_t> > const&, gmx... | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.02 | 0.02 | 0.02 | 0.03 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.02 | 0.02 | 0.02 | 0.03 | | | | | | 0.03 | 0.03 | 0.02 | 0.02 | | | | | | 0.03 | 0.03 | 0.02 | 0.02 | | | | | | 0.01 | 0.01 | 0.00 | 0.00 | | | | | | 0.01 | 0.01 | 0.00 | 0.00 | | | | | | 20 | 36 | 47 | 79 | 0 | 6.25 | 1 | 1 | 16 | 0 | 0 | 0 | 0 | 0 | 1.64 | 2.57 | 2.69 | 2.43 | 0 | 0 | 0 | 1 | 0 | | | | | | | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
5740 | libgromacs_mpi.so.9.0.0 - domdec.cpp:297-302 [...] | dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> >, gmx_wallcycle*) | Innermost | 0.00 | 0.01 | 0.02 | 0.02 | 0.03 | 0.01 | 0.02 | 0.02 | 0.02 | 0.00 | 0.01 | 0.02 | 0.02 | 0.03 | 0.01 | 0.02 | 0.02 | 0.02 | | 0.12 | 0.16 | 0.20 | 0.11 | 0.04 | 0.06 | 0.03 | 0.04 | | 0.12 | 0.16 | 0.20 | 0.11 | 0.04 | 0.06 | 0.03 | 0.04 | | 0.06 | 0.04 | 0.03 | 0.02 | 0.01 | 0.01 | 0.00 | 0.00 | | 0.06 | 0.04 | 0.03 | 0.02 | 0.01 | 0.01 | 0.00 | 0.00 | | 1 | 1 | 1 | 7 | 8 | 12 | 42 | 53 | 0 | 6.25 | 1 | 1.12 | 8.62 | 0 | 1 | 1 | 1 | 2.15 | 1.36 | 2.22 | 2.57 | 2.97 | 0 | 2 | 0 | 4 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
18949 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:123-126 | gmx_sum_qgrid_dd(gmx_pme_t*, float*, int) | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.04 | 0.02 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.04 | 0.02 | | | | | | | | 0.04 | 0.03 | | | | | | | | 0.04 | 0.03 | | | | | | | | 0.01 | 0.00 | | | | | | | | 0.01 | 0.00 | | | | | | | | 43 | 51 | 100 | 50 | 1 | 1 | 1.36 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.16 | 2.53 | 1 | 2 | 0 | 0 | 0 | | | | | | | | | | | | | | | 1 | 0 | 1 | 0 |
16683 | libgromacs_mpi.so.9.0.0 - lincs.cpp:1135-1137 [...] | gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa... | Innermost | 0.05 | 0.05 | 0.06 | 0.05 | 0.04 | 0.03 | 0.02 | 0.03 | 0.02 | 0.05 | 0.05 | 0.06 | 0.05 | 0.04 | 0.03 | 0.02 | 0.03 | 0.02 | 0.43 | 0.22 | 0.23 | 0.13 | 0.06 | 0.05 | 0.03 | 0.04 | 0.02 | 0.43 | 0.22 | 0.23 | 0.13 | 0.06 | 0.05 | 0.03 | 0.04 | 0.02 | 0.43 | 0.20 | 0.14 | 0.08 | 0.03 | 0.01 | 0.01 | 0.00 | 0.00 | 0.43 | 0.20 | 0.14 | 0.08 | 0.03 | 0.01 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 7 | 14 | 18 | 31 | 42 | 57 | 0 | 6.25 | 1 | 1.09 | 7.58 | 1 | 1.08 | 1.67 | 1.44 | 1.93 | 2.39 | 1.96 | 3.08 | 2.57 | 1 | 3 | 0 | 2 | 0 | 1 | 0 | 1.06 | -0 | 0.77 | 0.01 | 0.67 | 0.02 | 0.98 | 0 | 1.02 | -0 | 0.89 | 0 | 0.77 | 0.01 | 0.76 | 0.01 |
5200 | libgromacs_mpi.so.9.0.0 - stl_vector.h:990-1936 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.03 | 0.03 | 0.03 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 1.81 | 1.94 | 2.01 | 2.04 | 1.79 | 1.33 | 1.27 | 0.89 | 0.88 | 0.22 | 0.13 | 0.08 | 0.07 | 0.04 | 0.03 | 0.02 | 0.02 | 0.01 | 14.48 | 8.53 | 5.17 | 3.19 | 1.64 | 1.37 | 0.94 | 0.28 | 0.24 | 0.22 | 0.13 | 0.07 | 0.05 | 0.02 | 0.01 | 0.01 | 0.00 | 0.00 | 14.48 | 8.47 | 4.83 | 3.04 | 1.34 | 0.66 | 0.42 | 0.15 | 0.12 | 1 | 2 | 4 | 8 | 15 | 20 | 38 | 58 | 77 | 3.45 | 9.71 | 2.4 | 2.01 | 7.57 | 1 | 1.06 | 1.19 | 1.47 | 1.62 | 1.5 | 1.98 | 1.71 | 2.14 | NA | NA | NA | NA | NA | 1 | 0 | 0.86 | 0 | 0.77 | 0.01 | 0.58 | 0.01 | 0.59 | 0.01 | 0.55 | 0.01 | 0.46 | 0.01 | 0.42 | 0.01 | 0.4 | 0.01 |
19065 | 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 | 0.06 | 0.06 | 0.06 | 0.04 | 0.04 | 0.04 | 0.02 | 0.03 | 0.02 | 0.06 | 0.06 | 0.06 | 0.04 | 0.04 | 0.04 | 0.02 | 0.03 | 0.02 | 0.46 | 0.28 | 0.15 | 0.08 | 0.04 | 0.07 | 0.04 | 0.04 | 0.02 | 0.46 | 0.28 | 0.15 | 0.08 | 0.04 | 0.07 | 0.04 | 0.04 | 0.02 | 0.46 | 0.27 | 0.13 | 0.06 | 0.03 | 0.02 | 0.01 | 0.00 | 0.00 | 0.46 | 0.27 | 0.13 | 0.06 | 0.03 | 0.02 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 40 | 52 | 100 | 50 | 1 | 1 | 1 | 1 | 1.05 | 1.13 | 1.22 | 1.58 | 1.49 | 1.94 | 2.76 | 2.5 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0.86 | 0.01 | 0.87 | 0.01 | 0.94 | 0 | 1.01 | -0 | 0.81 | 0.01 | 0.93 | 0 | 0.78 | 0.01 | 0.88 | 0 |
4251 | libgromacs_mpi.so.9.0.0 - grid.cpp:416-421 | Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>) [clone .constprop.2] [clone .isra.0] | Single | 0.02 | 0.02 | 0.02 | 0.02 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.13 | 0.08 | 0.06 | 0.05 | 0.03 | 0.04 | 0.02 | 0.02 | 0.02 | 0.13 | 0.08 | 0.06 | 0.05 | 0.03 | 0.04 | 0.02 | 0.02 | 0.02 | 0.12 | 0.08 | 0.06 | 0.03 | 0.02 | 0.01 | 0.01 | 0.00 | 0.00 | 0.12 | 0.08 | 0.06 | 0.03 | 0.02 | 0.01 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 15 | 19 | 34 | 65 | 66 | 0 | 6.25 | 1 | 1 | 14.75 | 1 | 1.03 | 1.16 | 1.6 | 1.62 | 1.9 | 1.77 | 2.63 | 2.54 | NA | NA | NA | NA | NA | 1 | 0 | 0.81 | 0 | 0.56 | 0.01 | 0.45 | 0.01 | 0.38 | 0.02 | 0.31 | 0.02 | 0.32 | 0.01 | 0.25 | 0.02 | 0.24 | 0.02 |
5199 | libgromacs_mpi.so.9.0.0 - new_allocator.h:187-187 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.01 | 0.02 | 0.01 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 1.73 | 1.87 | 1.93 | 1.96 | 1.72 | 1.28 | 1.22 | 0.85 | 0.84 | 0.09 | 0.09 | 0.06 | 0.05 | 0.03 | 0.05 | 0.03 | 0.03 | 0.02 | 13.87 | 8.22 | 4.98 | 3.12 | 1.60 | 1.35 | 0.92 | 0.27 | 0.23 | 0.09 | 0.08 | 0.03 | 0.03 | 0.02 | 0.01 | 0.01 | 0.00 | 0.00 | 13.87 | 8.16 | 4.64 | 2.92 | 1.29 | 0.63 | 0.41 | 0.14 | 0.11 | 1 | 2 | 4 | 8 | 15 | 19 | 37 | 53 | 67 | 22.88 | 20.03 | 1.73 | 1 | 2.19 | 1 | 1.2 | 2.36 | 1.82 | 1.8 | 2.53 | 2.11 | 2.91 | 2.63 | NA | NA | NA | NA | NA | 1 | 0 | 0.6 | 0.01 | 0.82 | 0 | 0.41 | 0.01 | 0.36 | 0.01 | 0.24 | 0.02 | 0.17 | 0.02 | 0.19 | 0.02 | 0.18 | 0.02 |
19059 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:456-469 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.06 | 0.06 | 0.05 | 0.04 | 0.04 | 0.03 | 0.02 | 0.02 | 0.02 | 0.06 | 0.06 | 0.05 | 0.04 | 0.04 | 0.03 | 0.02 | 0.02 | 0.02 | 0.49 | 0.25 | 0.15 | 0.08 | 0.06 | 0.07 | 0.04 | 0.02 | 0.02 | 0.49 | 0.25 | 0.15 | 0.08 | 0.06 | 0.07 | 0.04 | 0.02 | 0.02 | 0.49 | 0.24 | 0.13 | 0.06 | 0.03 | 0.02 | 0.01 | 0.00 | 0.00 | 0.49 | 0.24 | 0.13 | 0.06 | 0.03 | 0.02 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 36 | 50 | 4.65 | 7.12 | 1 | 1.67 | 8 | 1 | 1.04 | 1.17 | 1.26 | 1.89 | 1.7 | 2.1 | 2.17 | 2.55 | 0 | 0 | 14 | 0 | 0 | 1 | 0 | 1.02 | -0 | 0.95 | 0 | 1.03 | -0 | 1.05 | -0 | 0.99 | 0 | 0.95 | 0 | 1.16 | -0 | 0.99 | 0 |
19060 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:440-453 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.05 | 0.06 | 0.05 | 0.04 | 0.04 | 0.03 | 0.02 | 0.02 | 0.02 | 0.05 | 0.06 | 0.05 | 0.04 | 0.04 | 0.03 | 0.02 | 0.02 | 0.02 | 0.41 | 0.27 | 0.14 | 0.08 | 0.05 | 0.07 | 0.05 | 0.04 | 0.02 | 0.41 | 0.27 | 0.14 | 0.08 | 0.05 | 0.07 | 0.05 | 0.04 | 0.02 | 0.41 | 0.26 | 0.11 | 0.05 | 0.03 | 0.02 | 0.01 | 0.00 | 0.00 | 0.41 | 0.26 | 0.11 | 0.05 | 0.03 | 0.02 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 36 | 52 | 5.26 | 7.24 | 1 | 1.67 | 8 | 1 | 1.05 | 1.29 | 1.58 | 1.85 | 1.75 | 2.42 | 2.94 | 2.17 | 0 | 0 | 14 | 0 | 0 | 1 | 0 | 0.8 | 0.01 | 0.91 | 0 | 0.95 | 0 | 0.86 | 0.01 | 0.85 | 0 | 0.83 | 0 | 0.82 | 0 | 0.85 | 0 |
18776 | libgromacs_mpi.so.9.0.0 - pairs.cpp:616-834 [...] | 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 | 0.08 | 0.06 | 0.06 | 0.05 | 0.05 | 0.03 | 0.02 | 0.02 | 0.02 | 0.08 | 0.06 | 0.06 | 0.05 | 0.05 | 0.03 | 0.02 | 0.02 | 0.02 | 0.65 | 0.28 | 0.18 | 0.13 | 0.08 | 0.05 | 0.04 | 0.03 | 0.02 | 0.65 | 0.28 | 0.18 | 0.13 | 0.08 | 0.05 | 0.04 | 0.03 | 0.02 | 0.65 | 0.24 | 0.13 | 0.08 | 0.04 | 0.02 | 0.01 | 0.00 | 0.00 | 0.65 | 0.24 | 0.13 | 0.08 | 0.04 | 0.02 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 15 | 17 | 28 | 41 | 55 | 21.05 | 10.1 | 1.72 | 1.4 | 7.74 | 1 | 1.15 | 1.35 | 1.66 | 1.98 | 1.95 | 2.46 | 2.8 | 2.86 | NA | NA | NA | NA | NA | 1 | 0 | 1.34 | 0 | 1.21 | 0 | 1 | 0 | 1.07 | -0 | 1.35 | 0 | 1.43 | 0 | 1.45 | 0 | 1.34 | 0 |
5227 | libgromacs_mpi.so.9.0.0 - pairlist.cpp:1330-1430 [...] | void nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, bool, int, bool, fl... | InBetween | 0.03 | 0.02 | 0.03 | 0.03 | 0.04 | 0.03 | 0.03 | 0.02 | 0.02 | 0.15 | 0.15 | 0.16 | 0.17 | 0.14 | 0.11 | 0.11 | 0.09 | 0.08 | 0.27 | 0.11 | 0.09 | 0.05 | 0.04 | 0.05 | 0.04 | 0.02 | 0.01 | 1.20 | 0.67 | 0.41 | 0.29 | 0.16 | 0.15 | 0.11 | 0.06 | 0.05 | 0.27 | 0.10 | 0.07 | 0.04 | 0.03 | 0.01 | 0.01 | 0.00 | 0.00 | 1.20 | 0.64 | 0.39 | 0.25 | 0.10 | 0.05 | 0.04 | 0.02 | 0.01 | 1 | 2 | 4 | 8 | 16 | 19 | 37 | 52 | 70 | 0 | 9.38 | 1 | 1 | 7.2 | 1 | 1.05 | 1.33 | 1.28 | 1.52 | 2.35 | 2.42 | 2.54 | 2.19 | NA | NA | NA | NA | NA | 1 | 0 | 1.32 | 0 | 0.93 | 0 | 0.77 | 0.01 | 0.63 | 0.01 | 0.65 | 0.01 | 0.49 | 0.01 | 0.64 | 0.01 | 0.55 | 0.01 |
19062 | libgromacs_mpi.so.9.0.0 - pme_solve.cpp:554-560 | solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int) | Innermost | 0.04 | 0.04 | 0.05 | 0.02 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.04 | 0.04 | 0.05 | 0.02 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.34 | 0.17 | 0.14 | 0.05 | 0.04 | 0.06 | 0.03 | 0.02 | 0.02 | 0.34 | 0.17 | 0.14 | 0.05 | 0.04 | 0.06 | 0.03 | 0.02 | 0.02 | 0.34 | 0.16 | 0.12 | 0.03 | 0.02 | 0.01 | 0.01 | 0.00 | 0.00 | 0.34 | 0.16 | 0.12 | 0.03 | 0.02 | 0.01 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 16 | 12 | 24 | 37 | 48 | 100 | 50 | 1.02 | 1.15 | 1.22 | 1 | 1.09 | 1.23 | 1.73 | 1.68 | 2 | 2.12 | 2.08 | 2.04 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 1.05 | -0 | 0.71 | 0.01 | 1.31 | 0 | 0.88 | 0 | 0.86 | 0 | 0.98 | 0 | 0.93 | 0 | 0.71 | 0.01 |
5961 | libgromacs_mpi.so.9.0.0 - hashedmap.h:277-282 [...] | int assignInteractionsForAtom<false>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float> const>, In... | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.01 | 0.01 | 0.02 | 0.02 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.01 | 0.01 | 0.02 | 0.02 | | | | | | 0.03 | 0.02 | 0.02 | 0.03 | | | | | | 0.03 | 0.02 | 0.02 | 0.03 | | | | | | 0.01 | 0.00 | 0.00 | 0.00 | | | | | | 0.01 | 0.00 | 0.00 | 0.00 | | | | | | 14 | 24 | 39 | 57 | 0 | 6.25 | 1 | 1 | 16 | 0 | 0 | 0 | 0 | 0 | 1.71 | 2.23 | 2.79 | 4.34 | 0 | 0 | 0 | 1 | 0 | | | | | | | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
6095 | libgromacs_mpi.so.9.0.0 - hashedmap.h:232-255 [...] | clearDDStateIndices(gmx_domdec_t*, bool) | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.02 | 0.02 | 0.02 | 0.02 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.02 | 0.02 | 0.02 | 0.02 | | | | | | 0.03 | 0.02 | 0.02 | 0.02 | | | | | | 0.03 | 0.02 | 0.02 | 0.02 | | | | | | 0.01 | 0.01 | 0.00 | 0.00 | | | | | | 0.01 | 0.01 | 0.00 | 0.00 | | | | | | 20 | 34 | 63 | 63 | 0 | 7.81 | 1 | 1 | 16 | 0 | 0 | 0 | 0 | 0 | 2.26 | 2.15 | 2.55 | 2.77 | 0 | 0 | 0 | 1 | 0 | | | | | | | | | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 |
16149 | 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 | 0.04 | 0.04 | 0.04 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.04 | 0.04 | 0.04 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.02 | 0.36 | 0.20 | 0.14 | 0.06 | 0.04 | 0.03 | 0.02 | 0.01 | 0.02 | 0.36 | 0.20 | 0.14 | 0.06 | 0.04 | 0.03 | 0.02 | 0.01 | 0.02 | 0.36 | 0.20 | 0.10 | 0.05 | 0.03 | 0.01 | 0.01 | 0.00 | 0.00 | 0.36 | 0.20 | 0.10 | 0.05 | 0.03 | 0.01 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 16 | 20 | 34 | 56 | 66 | 0 | 6.25 | 1 | 1 | 9.6 | 1 | 1.03 | 1.47 | 1.27 | 1.73 | 1.74 | 2.1 | 2.13 | 3 | 1 | 0 | 2 | 0 | 0 | 1 | 0 | 0.91 | 0 | 0.9 | 0 | 0.87 | 0 | 0.85 | 0.01 | 1.03 | -0 | 0.87 | 0 | 0.88 | 0 | 0.8 | 0 |
6814 | libgromacs_mpi.so.9.0.0 - threaded_force_buffer.cpp:78-81 [...] | gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies() | Single | 0.13 | 0.14 | 0.14 | 0.13 | 0.10 | 0.04 | 0.02 | 0.02 | 0.02 | 0.13 | 0.14 | 0.14 | 0.13 | 0.10 | 0.04 | 0.02 | 0.02 | 0.02 | 1.07 | 0.66 | 0.36 | 0.22 | 0.14 | 0.09 | 0.02 | 0.02 | 0.02 | 1.07 | 0.66 | 0.36 | 0.22 | 0.14 | 0.09 | 0.02 | 0.02 | 0.02 | 1.07 | 0.60 | 0.34 | 0.19 | 0.07 | 0.02 | 0.01 | 0.00 | 0.00 | 1.07 | 0.60 | 0.34 | 0.19 | 0.07 | 0.02 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 16 | 19 | 31 | 48 | 56 | 94.12 | 47.79 | 1 | 1 | 2 | 1 | 1.1 | 1.05 | 1.16 | 1.95 | 2.41 | 2.07 | 3.08 | 2.64 | 0 | 1 | 2 | 0 | 0 | 1 | 0 | 0.89 | 0.02 | 0.78 | 0.03 | 0.69 | 0.04 | 0.93 | 0.01 | 1.6 | 0 | 2.85 | 0 | 2.7 | 0 | 2.5 | 0 |
18944 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:166-171 | gmx_sum_qgrid_dd(gmx_pme_t*, float*, int) | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.03 | 0.01 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.03 | 0.01 | | | | | | | | 0.02 | 0.02 | | | | | | | | 0.02 | 0.02 | | | | | | | | 0.00 | 0.00 | | | | | | | | 0.00 | 0.00 | | | | | | | | 42 | 45 | 100 | 50 | 1 | 1.02 | 1.22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.88 | 3.26 | 1 | 2 | 0 | 0 | 0 | | | | | | | | | | | | | | | 1 | 0 | 1 | 0 |
18939 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:166-171 | gmx_sum_qgrid_dd(gmx_pme_t*, float*, int) | Innermost | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.03 | 0.01 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.03 | 0.01 | | | | | | | | 0.04 | 0.02 | | | | | | | | 0.04 | 0.02 | | | | | | | | 0.00 | 0.00 | | | | | | | | 0.00 | 0.00 | | | | | | | | 40 | 44 | 100 | 50 | 1 | 1 | 1.36 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.86 | 1.94 | 1 | 2 | 0 | 0 | 0 | | | | | | | | | | | | | | | 1 | 0 | 1 | 0 |
18616 | libgromacs_mpi.so.9.0.0 - bonded.cpp:2179-2254 [...] | std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*... | Outermost | 0.05 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 0.07 | 0.05 | 0.05 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.02 | 0.37 | 0.14 | 0.11 | 0.08 | 0.10 | 0.06 | 0.06 | 0.04 | 0.02 | 0.52 | 0.24 | 0.19 | 0.10 | 0.16 | 0.14 | 0.08 | 0.06 | 0.04 | 0.37 | 0.14 | 0.08 | 0.03 | 0.02 | 0.01 | 0.00 | 0.00 | 0.00 | 0.52 | 0.22 | 0.11 | 0.05 | 0.02 | 0.01 | 0.01 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 6 | 7 | 13 | 20 | 26 | 72.29 | 35.81 | 1 | 1.14 | 1.89 | 1 | 1.04 | 1.48 | 2.37 | 2.15 | 1.75 | 3.07 | 2.76 | 2.2 | 2 | 0 | 0 | 17 | 0 | 1 | 0 | 1.35 | 0 | 1.18 | 0 | 1.35 | 0 | 1.38 | 0 | 1.52 | 0 | 1.32 | -0 | 1.24 | -0 | 1.23 | -0 |
18929 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:529-539 [...] | unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.1] | InBetween | 0.03 | 0.02 | 0.03 | 0.02 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | 0.03 | 0.02 | 0.03 | 0.02 | 0.03 | 0.02 | 0.01 | 0.01 | 0.01 | 0.25 | 0.11 | 0.07 | 0.04 | 0.05 | 0.05 | 0.02 | 0.02 | 0.02 | 0.25 | 0.11 | 0.07 | 0.04 | 0.05 | 0.05 | 0.02 | 0.02 | 0.02 | 0.25 | 0.11 | 0.06 | 0.03 | 0.02 | 0.01 | 0.00 | 0.00 | 0.00 | 0.25 | 0.11 | 0.06 | 0.03 | 0.02 | 0.01 | 0.00 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 16 | 11 | 22 | 28 | 36 | 26.67 | 18.75 | 1.93 | 1 | 5.2 | 1 | 1.02 | 1.22 | 1.31 | 2.54 | 2.16 | 1.8 | 2.49 | 2.08 | NA | NA | NA | NA | NA | 1 | 0 | 1.16 | -0 | 1.02 | -0 | 1.02 | -0 | 0.79 | 0.01 | 0.98 | 0 | 0.82 | 0 | 1.09 | -0 | 0.95 | 0 |
18967 | libgromacs_mpi.so.9.0.0 - pme_grid.cpp:423-476 [...] | wrap_periodic_pmegrid(gmx_pme_t const*, float*) | InBetween | 0.03 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 0.03 | 0.03 | 0.03 | 0.03 | 0.02 | 0.02 | 0.01 | 0.01 | 0.01 | 0.23 | 0.13 | 0.08 | 0.07 | 0.03 | 0.04 | 0.03 | 0.02 | 0.01 | 0.23 | 0.13 | 0.08 | 0.07 | 0.03 | 0.04 | 0.03 | 0.02 | 0.01 | 0.23 | 0.13 | 0.07 | 0.04 | 0.02 | 0.01 | 0.00 | 0.00 | 0.00 | 0.23 | 0.13 | 0.07 | 0.04 | 0.02 | 0.01 | 0.00 | 0.00 | 0.00 | 1 | 2 | 4 | 8 | 15 | 12 | 22 | 37 | 35 | 30.77 | 20.03 | 1.54 | 1.46 | 3.75 | 1 | 1 | 1.15 | 1.76 | 1.88 | 1.53 | 2.61 | 2.94 | 2.06 | NA | NA | NA | NA | NA | 1 | 0 | 0.9 | 0 | 0.76 | 0.01 | 0.66 | 0.01 | 0.8 | 0 | 0.82 | 0 | 0.76 | 0 | 0.7 | 0 | 0.88 | 0 |
5867 | libgromacs_mpi.so.9.0.0 - domdec_specatomcomm.cpp:320-323 | dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector<float>*, gmx::BasicVector<float>*, bool) | Innermost | 0.00 | 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 | | 0.13 | | | | | | | | | 0.13 | | | | | | | | | 0.12 | | | | | | | | | 0.12 | | | | | | | | | 2 | | | | | | | | 0 | 9.38 | 1 | 1 | 6.15 | 0 | 1.08 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | | | 1 | 0 | | | | | | | | | | | | | | |
5986 | libgromacs_mpi.so.9.0.0 - hashedmap.h:274-282 [...] | 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 | 0.02 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.02 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.20 | | | | | | | | | 0.20 | | | | | | | | | 0.20 | | | | | | | | | 0.20 | | | | | | | | | 1 | | | | | | | | | 0 | 8.77 | 1 | 1 | 7.61 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | 1 | 0 | | | | | | | | | | | | | | | | |
19027 | libgromacs_mpi.so.9.0.0 - pme_redistribute.cpp:436-449 [...] | dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef<gmx::BasicVector<float> >, bool) | Single | 0.00 | 0.23 | 0.24 | 0.30 | 0.26 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.23 | 0.24 | 0.30 | 0.26 | 0.00 | 0.00 | 0.00 | 0.00 | | 1.12 | 0.69 | 0.55 | 0.24 | | | | | | 1.12 | 0.69 | 0.55 | 0.24 | | | | | | 1.00 | 0.59 | 0.45 | 0.19 | | | | | | 1.00 | 0.59 | 0.45 | 0.19 | | | | | | 2 | 4 | 8 | 16 | | | | | 22.22 | 10.85 | 1.39 | 1.29 | 5.76 | 0 | 1.12 | 1.18 | 1.23 | 1.21 | 0 | 0 | 0 | 0 | 1.75 | 0 | 1 | 4.25 | 0 | | | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | | | | | | | | |
5971 | libgromacs_mpi.so.9.0.0 - hashedmap.h:274-282 [...] | int make_bondeds_zone<true>(gmx_reverse_top_t const&, gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, std::vector<gmx_molblock_t, std::allocator<gmx_molblock_t> > const&, bool, int const*, bo... | InBetween | 0.04 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.05 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.29 | | | | | | | | | 0.37 | | | | | | | | | 0.29 | | | | | | | | | 0.37 | | | | | | | | | 1 | | | | | | | | | 1.54 | 8.99 | 2.75 | 1 | 8.79 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | NA | NA | NA | NA | NA | 1 | 0 | | | | | | | | | | | | | | | | |