options

Loops Index

278 loops have been discarded from the report because their coverage is lower than the threshold set by object_coverage_threshold (0.01%). It represents about 0.59% of the application. To include them, change the value of object_coverage_threshold in the experiment directory configuration file, then rerun the command with the additionnal parameter --force-static-analysis

▼Columns Filter

Level Exclusive coverage run_0 (%) Inclusive coverage run_0 (%) Max Exclusive Time Over Threads run_0 (s) Max Inclusive Time Over Threads run_0 (s) Exclusive Time w.r.t. Wall Time run_0 (s) Inclusive Time w.r.t. Wall Time run_0 (s) Nb Threads run_0 Vectorization Ratio (%) Vector Length Use (%) Speedup If No Scalar Integer Speedup If FP Vectorized Speedup If Fully Vectorized Speedup If Perfect Load Balancing run_0 Stride 0 Stride 1 Stride n Stride Unknown Stride Indirect
Loop idSource LocationSource FunctionLevelExclusive coverage run_0 (%)Inclusive coverage run_0 (%)Max Exclusive Time Over Threads run_0 (s)Max Inclusive Time Over Threads run_0 (s)Exclusive Time w.r.t. Wall Time run_0 (s)Inclusive Time w.r.t. Wall Time run_0 (s)Nb Threads run_0Vectorization Ratio (%)Vector Length Use (%)Speedup If No Scalar IntegerSpeedup If FP VectorizedSpeedup If Fully VectorizedSpeedup If Perfect Load Balancing run_0Stride 0Stride 1Stride nStride UnknownStride Indirect
3602libgromacs_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...Innermost13.7313.734.354.351.841.8412894.6688.17111.031.620223
3606libgromacs_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...Innermost4.964.962.862.860.660.6612894.9688.85111.022.9220223
3609libgromacs_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...Innermost2.372.370.770.770.320.3212893.3389.17111.021.6520223
16071libgromacs_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)Innermost1.701.700.350.350.230.2319298.881.311.337.711.58NANANANANA
18915libgromacs_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)Outermost1.601.600.880.880.220.226457.1445.461.421.051.361.38NANANANANA
3601libgromacs_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...Outermost1.1421.360.334.830.152.8612866.554.81.121.021.391.44NANANANANA
3613libgromacs_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...Innermost0.870.870.510.510.120.1212792.9989.25111.022.9320223
19123libgromacs_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]InBetween0.870.870.480.480.120.126462.0219.861.931.484.151.39NANANANANA
5329libgromacs_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)Innermost0.790.790.240.240.110.1112887.2180.951.0611.131.571.250011.75
3603libgromacs_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...Innermost0.620.620.220.220.080.0812889.3983.49111.021.7541411
16663libgromacs_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]InBetween0.590.590.360.360.080.0811641.316.851.3537.982.82NANANANANA
19129libgromacs_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]InBetween0.500.500.290.290.070.076426.419.9411.326.251.46NANANANANA
3607libgromacs_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...Innermost0.450.450.280.280.060.0611590.1384.17111.022.8141411
3605libgromacs_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...Innermost0.420.420.510.510.060.066196.386.11111.022.9210123
5212libgromacs_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...InBetween0.350.760.120.200.050.1012812.6911.372.12.518.981.67NANANANANA
16999libgromacs_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]Single0.300.300.120.120.040.041281001001.01111.93300337
19200libgromacs_mpi.so.9.0.0 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.280.280.220.220.040.0464012.51181.9500020
4094libgromacs_mpi.so.9.0.0 - atomdata.cpp:1137-1143 [...]reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone ._omp_fn.0]Innermost0.270.270.130.130.040.0412806.251.111.19.412.3202020
18600libgromacs_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*...Outermost0.250.290.160.200.030.0411177.4949.41.061.051.352.85NANANANANA
16680libgromacs_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...Single0.230.230.130.130.030.0310810091.361.0111.062.39160012
16656libgromacs_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])Single0.230.230.130.130.030.0311242.1111.8411.1152.4902152
19039libgromacs_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>)Innermost0.230.230.180.180.030.036406.411.417.081.981.75044.750
4108libgromacs_mpi.so.9.0.0 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.210.210.090.090.030.0312806.661.281112.1800070
5218libgromacs_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...Innermost0.200.200.090.090.030.0312888.2544.171.031.111.482.2930010
18614libgromacs_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*,...Outermost0.200.270.200.250.030.049971.5533.3611.131.894.06200160
16660libgromacs_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]InBetween0.190.190.140.140.030.0310541.316.851.3537.983.14NANANANANA
19028libgromacs_mpi.so.9.0.0 - pme_redistribute.cpp:455-468 [...]dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef<gmx::BasicVector<float> >, bool)Single0.190.190.110.110.030.036406.671.3517.151.481.75014.750
19147libgromacs_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]Innermost0.180.180.110.110.020.02646.067.391.171.5312.531.5823005
19208libgromacs_mpi.so.9.0.0 - fft5d.cpp:787-789fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.180.180.110.110.020.0264012.5115.331.5702000
18780libgromacs_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...Outermost0.170.220.130.160.020.0310567.6935.961.111.051.743.27NANANANANA
5745libgromacs_mpi.so.9.0.0 - domdec.cpp:415-419 [...]dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)Innermost0.170.170.080.080.020.0212806.2511.088.422.5502040
3608libgromacs_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...Outermost0.163.650.080.860.020.4912864.0555.761.231.041.322.47NANANANANA
19025libgromacs_mpi.so.9.0.0 - pme_redistribute.cpp:111-118pme_calc_pidx_wrapper(gmx::ArrayRef<gmx::BasicVector<float> const>, float const (*) [3], PmeAtomComm*) [clone ._omp_fn.0]Innermost0.130.130.090.090.020.026406.254181.9101500
19026libgromacs_mpi.so.9.0.0 - pme_redistribute.cpp:96-103pme_calc_pidx_wrapper(gmx::ArrayRef<gmx::BasicVector<float> const>, float const (*) [3], PmeAtomComm*) [clone ._omp_fn.0]Innermost0.120.120.080.080.020.026406.253181.8102400
16681libgromacs_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...Outermost0.100.130.080.090.010.029906.251.031.117.413.24NANANANANA
3610libgromacs_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...Innermost0.100.100.050.050.010.0112388.9785.64111.022.4332312
5328libgromacs_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)Outermost0.090.880.050.270.010.1212850.8846.711.0311.752.71NANANANANA
16679libgromacs_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...Innermost0.090.090.060.060.010.0110110087.721.0211.12.7915006
19209libgromacs_mpi.so.9.0.0 - fft5d.cpp:783-789fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.090.270.070.150.010.0464012.23118.571.8NANANANANA
19204libgromacs_mpi.so.9.0.0 - fft5d.cpp:916-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.090.090.070.070.010.0164012.51182.1301010
5221libgromacs_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...Innermost0.090.090.050.050.010.0112686.2643.711.031.111.482.852.5001.50
3614libgromacs_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...Innermost0.080.080.070.070.010.019589.3686.44111.023.3232312
19063libgromacs_mpi.so.9.0.0 - pme_solve.cpp:233-233 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.080.080.060.060.010.01641001001111.9203000
18615libgromacs_mpi.so.9.0.0 - bonded.cpp:2072-2095std::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*,...Innermost0.070.070.060.060.010.01874.97.173.0119.573.01100110
5738libgromacs_mpi.so.9.0.0 - domdec.cpp:289-291dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> >, gmx_wallcycle*)Innermost0.070.070.050.050.010.0112209.38116.153.3401130
19054libgromacs_mpi.so.9.0.0 - pme_solve.cpp:498-510solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.070.070.060.060.010.016459.1225.0911.582.732.3806000
16820libgromacs_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]Outermost0.070.070.040.040.010.0112210.839.181.441.976.122.45NANANANANA
5960libgromacs_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...Outermost0.060.130.050.110.010.02900.737.072.562.046.873.03NANANANANA
5228libgromacs_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...InBetween0.060.070.040.040.010.0111207.921110.112.84NANANANANA
18639libgromacs_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...Single0.050.050.050.050.010.018510.658.881.321.567.573.0921040.5
3612libgromacs_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...Innermost0.050.050.090.090.010.014097.389.86111.022.6910123
6077libgromacs_mpi.so.9.0.0 - partition.cpp:1435-2024 [...]setup_dd_communication(gmx_domdec_t*, float (*) [3], gmx_ddbox_t*, t_forcerec*, t_state*) [clone ._omp_fn.0]InBetween0.050.050.030.030.010.0111423.7910.941.841.676.062.65NANANANANA
5219libgromacs_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...Innermost0.050.050.030.030.010.011142.568.521.5318.492.681.50.5001
18781libgromacs_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...Innermost0.050.050.040.040.010.01846.217.411.561.257.53.041009.750
18954libgromacs_mpi.so.9.0.0 - pme_grid.cpp:303-309 [...]copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)Innermost0.050.050.040.040.010.016110050111.362.411200
5878libgromacs_mpi.so.9.0.0 - domdec_specatomcomm.cpp:229-232dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector<float>*, gmx::BasicVector<float>*, bool)Innermost0.040.040.040.040.010.0110109.38116.154.0401110
19053libgromacs_mpi.so.9.0.0 - pme_solve.cpp:233-560 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.040.290.050.180.010.046336.9222.191.351.231.892.81NANANANANA
5962libgromacs_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...Innermost0.040.040.040.040.010.018006.251110.223.33NANANANANA
16756libgromacs_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*...Innermost0.040.040.030.030.010.0110257.9716.281.081.63.673.351302.330
18957libgromacs_mpi.so.9.0.0 - pme_grid.cpp:402-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Innermost0.040.040.040.040.010.015910050111.362.5912000
18601libgromacs_mpi.so.9.0.0 - bonded.cpp:1157-1177std::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*...Innermost0.040.040.040.040.010.01768.898.062.55110.543.01NANANANANA
3604libgromacs_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...Innermost0.040.040.060.060.010.013595.3585.83111.022.121222
19205libgromacs_mpi.so.9.0.0 - fft5d.cpp:912-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.040.130.030.090.010.0262012.231110.291.87NANANANANA
17049libgromacs_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]Single0.040.040.020.020.000.00101100501122.1501000
17000libgromacs_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*)Single0.040.040.030.030.000.009099.899.831.01112.46400295
17129libgromacs_mpi.so.9.0.0 - update.cpp:1706-1706gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef<unsigned short const>, t_state*, gmx_wallcycle*, bool) [clone ._omp_fn.0]Single0.030.030.020.020.000.009609.38117.112.2600200
5220libgromacs_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...Innermost0.030.030.030.030.000.00952.257.911.4719.223.391.50.5001
6794libgromacs_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...Outermost0.030.030.030.030.000.008451.0624.211.851.523.413.23NANANANANA
17149libgromacs_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&...Single0.030.030.020.020.000.00871001001112.9205000
5740libgromacs_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*)Innermost0.030.030.030.030.000.005506.2511.128.622.6902040
5981libgromacs_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...InBetween0.030.050.020.030.000.018308.59117.252.34NANANANANA
4251libgromacs_mpi.so.9.0.0 - grid.cpp:416-421Nbnxm::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]Single0.030.030.020.020.000.008706.251114.752.52NANANANANA
18651libgromacs_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...Innermost0.030.030.040.040.000.00613.647.611.31.17.173.6121011
16683libgromacs_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...Innermost0.030.030.020.020.000.006506.2511.097.582.5613020
19201libgromacs_mpi.so.9.0.0 - fft5d.cpp:849-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.020.300.040.220.000.045408.961111.433.43NANANANANA
4113libgromacs_mpi.so.9.0.0 - grid.h:262-266 [...]nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::AtomLocality, float const (*) [3], nbnxn_atomdata_t*) [clone ._omp_fn.0]Innermost0.020.020.020.020.000.008507.81115.412.7440041
18949libgromacs_mpi.so.9.0.0 - pme_grid.cpp:123-126gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)Innermost0.020.020.030.030.000.005810050111.362.8312000
5223libgromacs_mpi.so.9.0.0 - pairlist.cpp:3504-3505void 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...Innermost0.020.020.030.030.000.006506.251.221.7514.833.7NANANANANA
5200libgromacs_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...InBetween0.020.850.020.220.000.11853.459.712.42.017.573.46NANANANANA
5982libgromacs_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...Innermost0.020.020.020.020.000.007906.2511163.2100010
5211libgromacs_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...InBetween0.020.780.020.200.000.10714.556.891.441.7111.772.31NANANANANA
5199libgromacs_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...InBetween0.020.810.010.210.000.118122.8820.031.7312.192.01NANANANANA
19065libgromacs_mpi.so.9.0.0 - pme_solve.cpp:533-542solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.020.030.030.000.0050100501112.3103000
16082libgromacs_mpi.so.9.0.0 - hashtable.h:311-2172 [...]getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)InBetween0.020.020.010.010.000.007615.6913.244.091.214.442.11NANANANANA
5227libgromacs_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...InBetween0.020.090.020.040.000.017709.38117.22.99NANANANANA
6095libgromacs_mpi.so.9.0.0 - hashedmap.h:232-255 [...]clearDDStateIndices(gmx_domdec_t*, bool)Innermost0.020.020.020.020.000.006807.8111163.3700010
19059libgromacs_mpi.so.9.0.0 - pme_solve.cpp:456-469solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.020.020.020.000.00524.657.1211.6782.65001400
19062libgromacs_mpi.so.9.0.0 - pme_solve.cpp:554-560solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.020.020.020.000.0051100501.021.151.222.1902000
16149libgromacs_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])Single0.020.020.010.010.000.006706.25119.62.1610200
5961libgromacs_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...Innermost0.020.020.020.020.000.005706.2511162.5100010
19060libgromacs_mpi.so.9.0.0 - pme_solve.cpp:440-453solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.020.020.020.000.00515.267.2411.6782.32001400
18776libgromacs_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...Single0.020.020.020.020.000.005321.0510.11.721.47.743.08NANANANANA
6814libgromacs_mpi.so.9.0.0 - threaded_force_buffer.cpp:78-81 [...]gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.020.020.020.020.000.005394.1247.791122.4901200
5222libgromacs_mpi.so.9.0.0 - pairlist.cpp:3519-3520void 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...Innermost0.020.020.020.020.000.003906.251.221.7514.832.41NANANANANA
5195libgromacs_mpi.so.9.0.0 - pairlist.cpp:2868-3623 [...]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...InBetween0.020.040.010.030.000.01585.669.583.911.826.352.18NANANANANA
18944libgromacs_mpi.so.9.0.0 - pme_grid.cpp:166-171gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)Innermost0.010.010.020.020.000.00421005011.021.222.2712000
5978libgromacs_mpi.so.9.0.0 - stl_vector.h:990-1936 [...]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...Outermost0.010.070.020.030.000.0156011.46115.483.03NANANANANA
19197libgromacs_mpi.so.9.0.0 - fft5d.cpp:758-1369 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Outermost0.010.740.030.410.000.104108.4119.243.99NANANANANA
5892libgromacs_mpi.so.9.0.0 - hashedmap.h:277-282 [...]setup_specat_communication(gmx_domdec_t*, std::vector<int, std::allocator<int> >*, gmx_domdec_specat_comm_t*, gmx::HashedMap<int>*, int, int, char const*, char const*)Innermost0.010.010.010.010.000.005806.2511162.4500010
18616libgromacs_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*...Outermost0.010.020.030.040.000.002672.2935.8111.141.892.6200170
4244libgromacs_mpi.so.9.0.0 - grid.cpp:818-868 [...]Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, Nbnxm::BoundingBox*)Outermost0.010.010.010.010.000.005406.991111.362.38NANANANANA
18706libgromacs_mpi.so.9.0.0 - listed_forces.cpp:204-451 [...]calcBondedForces(InteractionDefinitions const&, bonded_threading_t*, float const (*) [3], t_forcerec const*, t_pbc const*, float (*) [3], gmx_enerdata_t*, t_nrnb*, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float con...Innermost0.010.010.010.010.000.004924.3212.125.292.797.112.26NANANANANA
5196libgromacs_mpi.so.9.0.0 - pairlist.cpp:3318-3349 [...]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...Innermost0.010.010.010.010.000.005511.548.411.311.7710.52.54NANANANANA
18650libgromacs_mpi.so.9.0.0 - bonded.cpp:1912-2010 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, floa...Outermost0.010.040.020.050.000.014211.118.331.832.638.462.6720141
5131libgromacs_mpi.so.9.0.0 - pairlist.cpp:291-295void get_cell_range<1>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)Single0.010.010.010.010.000.005706.251.442.17161.8420000
18967libgromacs_mpi.so.9.0.0 - pme_grid.cpp:423-476 [...]wrap_periodic_pmegrid(gmx_pme_t const*, float*)InBetween0.010.010.020.020.000.003830.7720.031.541.463.752.53NANANANANA
18999libgromacs_mpi.so.9.0.0 - wallcycle.h:391-504 [...]gmx_pmeonly(gmx_pme_t**, t_commrec const*, t_nrnb*, gmx_wallcycle*, gmx_walltime_accounting*, t_inputrec*, PmeRunMode, bool, bool, gmx::DeviceStreamManager const*)InBetween0.010.010.020.020.000.003832.3416.065.5318.112.53NANANANANA
18655libgromacs_mpi.so.9.0.0 - bonded.cpp:1825-2327 [...]float (anonymous namespace)::idihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef<float const>, t_fcdata*, t_disresdata*, t_oriresdata*, in...Single0.010.010.020.020.000.00268.138.521.441.557.722.22102.330
16674libgromacs_mpi.so.9.0.0 - lincs.cpp:1265-1273gmx::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...Single0.010.010.010.010.000.003947119.032.0511300
18934libgromacs_mpi.so.9.0.0 - pme_grid.cpp:254-256gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)Innermost0.010.010.020.020.000.003510050111.22.501200
4111libgromacs_mpi.so.9.0.0 - grid.h:233-266 [...]nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::AtomLocality, float const (*) [3], nbnxn_atomdata_t*) [clone ._omp_fn.0]InBetween0.010.040.020.020.000.004409.381182.36NANANANANA
6101libgromacs_mpi.so.9.0.0 - new_allocator.h:187-187 [...]make_dd_indices(gmx_domdec_t*, int)InBetween0.010.010.020.020.000.004609.151.98110.672.46NANANANANA
19067libgromacs_mpi.so.9.0.0 - pme_solve.cpp:521-530solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.010.010.010.000.003610050111213000
18929libgromacs_mpi.so.9.0.0 - pme_grid.cpp:529-539 [...]unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.1]InBetween0.010.010.020.020.000.003526.6718.751.9315.22.02NANANANANA
19023libgromacs_mpi.so.9.0.0 - pme_pp.cpp:604-604 [...]gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)Single0.010.010.020.020.000.004110050111.23.2202000
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