options

Loops Index

247 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% 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

▼Colums Filter

Level Coverage run_0 (%) Max Time Over Threads run_0 (s) 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 FunctionLevelCoverage run_0 (%)Max Time Over Threads run_0 (s)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
26464libgromacs_mpi.so.8.0.0 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost6.799.315.9212802511.24.81.600030
1674libgromacs_mpi.so.8.0.0 - kernel_outer.h:431-431 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost2.483.132.1612895.5990.812.9111.4802540
6728libgromacs_mpi.so.8.0.0 - iterator_interface.hpp:459-459 [...]void _INTERNAL7040d793::clearBufferFlagged<3>(nbnxn_atomdata_t const&, int, gmx::ArrayRef<float>)Innermost2.083.821.81128021.88115.332.1501000
25977libgromacs_mpi.so.8.0.0 - pme_gather.cpp:156-169 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Innermost1.752.61.5312888.8979.17111.061.7302040
1672libgromacs_mpi.so.8.0.0 - kernel_outer.h:452-452 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.062.410.9212895.7191.072.76112.6502540
26336libgromacs_mpi.so.8.0.0 - pme_spread.cpp:639-641_INTERNAL0c5855d6::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.911.630.79128012.51182.0902000
26307libgromacs_mpi.so.8.0.0 - pme_spread.cpp:445-447spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)Innermost0.661.210.58128012.511.29.62.1202000
26311libgromacs_mpi.so.8.0.0 - pme_spread.cpp:104-145 [...]_INTERNAL0c5855d6::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.651.10.561283.1313.671.291.58214107
1702libgromacs_mpi.so.8.0.0 - kernel_outer.h:431-431 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween0.590.770.5212890.3282.533.51111.5104870
6171libgromacs_mpi.so.8.0.0 - atomdata.cpp:1091-1190 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcb8665Innermost0.591.020.521251001001111.9601001
23125libgromacs_mpi.so.8.0.0 - iterator_interface.hpp:459-459 [...]_INTERNAL3c429584::gmx::lincs_update_atoms_ind(_INTERNAL3c429584::gmx::ArrayRef<int const>, _INTERNAL3c429584::gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float, _INTERNAL3c429584::gmx::ArrayRef<float const>, _INTERNAL3c429584::...Single0.531.120.4612801311.2182.4301070
26354libgromacs_mpi.so.8.0.0 - pme_spread.cpp:331-400 [...]_INTERNAL0c5855d6::spread_coefficients_bsplines_thread(pmegrid_t const*, PmeAtomComm const*, splinedata_t*, pme_spline_work*)Outermost0.480.730.4212860.8736.961.821.664.011.78NANANANANA
26342libgromacs_mpi.so.8.0.0 - pme_spread.cpp:275-292 [...]_INTERNAL0c5855d6::make_bsplines(float**, float**, int, float (*) [3], int, int const*, float const*, bool)Outermost0.470.980.4112826.6222.321.411.417.572.45NANANANANA
25978libgromacs_mpi.so.8.0.0 - pme_gather.cpp:76-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost0.410.750.3612734.7527.842.031.555.462.14NANANANANA
67gmx_mpi - __intel_avx_rep_memcpySingle0.360.790.321281001001112.5502000
23890libgromacs_mpi.so.8.0.0 - update.cpp:1660-1664 [...]finish_update#0x13f2bbdSingle0.330.440.29128018.7511.581.5700200
23118libgromacs_mpi.so.8.0.0 - lincs.cpp:290-292_INTERNAL3c429584::gmx::lincs_matrix_expand(_INTERNAL3c429584::gmx::Lincs const&, (anonymous namespace)::Task const&, _INTERNAL3c429584::gmx::ArrayRef<float const>, _INTERNAL3c429584::gmx::ArrayRef<float>, _INTERNAL3c429584::gmx::ArrayR...Innermost0.320.470.28128012.512.9181.7402001
6156libgromacs_mpi.so.8.0.0 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.310.60.2787012.511.239.81.5401600
25452libgromacs_mpi.so.8.0.0 - bonded.cpp:1151-1255 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNALcc0e7ed4::(anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc co...Single0.30.520.2612872.1468.851.5211.222NANANANANA
23648libgromacs_mpi.so.8.0.0 - settle.cpp:425-651 [...]void _INTERNAL66acd248::gmx::settleTemplate<_INTERNAL66acd248::gmx::SimdFloat, _INTERNAL66acd248::gmx::SimdFBool, 8, float const*, true, false>(_INTERNAL66acd248::gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*...Single0.280.450.2412896.5688.411.1111.081.88200160
26338libgromacs_mpi.so.8.0.0 - pme_spread.cpp:639-641_INTERNAL0c5855d6::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.270.50.24128100501122.1702000
23887libgromacs_mpi.so.8.0.0 - update.cpp:486-486 [...]std::enable_if<std::is_same<float [3], float [3]>::value||std::is_same<float [3], float const [3]>::value, void>::type _INTERNAL3cd78672::updateMDLeapfrogSimpleSimd<(StoreUpdatedVelocities)0, (NumTempScaleValues)0, float [3]>(int, i...Single0.250.430.2212810098.08111.081.9505000
23117libgromacs_mpi.so.8.0.0 - lincs.cpp:284-295_INTERNAL3c429584::gmx::lincs_matrix_expand(_INTERNAL3c429584::gmx::Lincs const&, (anonymous namespace)::Task const&, _INTERNAL3c429584::gmx::ArrayRef<float const>, _INTERNAL3c429584::gmx::ArrayRef<float>, _INTERNAL3c429584::gmx::ArrayR...InBetween0.220.370.191282528.692.71.031.431.95NANANANANA
26471libgromacs_mpi.so.8.0.0 - fft5d.cpp:916-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.220.50.1912833.3333.331.3312.672.6301020
4083libgromacs_mpi.so.8.0.0 - kernel_prune.cpp:115-169 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Innermost0.220.280.1912893.1894.031.05111.4711011
26335libgromacs_mpi.so.8.0.0 - pme_spread.cpp:585-641 [...]_INTERNAL0c5855d6::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween0.21.10.17128015.972.643.677.636.47NANANANANA
6169libgromacs_mpi.so.8.0.0 - atomdata.cpp:1176-1180 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcb8665Innermost0.190.330.16128021.35114.832.0610.501.50
23126libgromacs_mpi.so.8.0.0 - lincs.cpp:845-875 [...]_INTERNAL3c429584::gmx::__regcall3__calc_dr_x_xp_simd(int, int, _INTERNAL3c429584::gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float const (*) [3], float const (*) [3], float const*, float const*, float const*, float (*) [3], float*, floa...Single0.190.350.1712891.9170.771.3311.192.06102390
1669libgromacs_mpi.so.8.0.0 - stl_iterator.h:1107-1240 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.180.320.1612845.3842.122.381.031.362.13NANANANANA
26339libgromacs_mpi.so.8.0.0 - pme_spread.cpp:639-641_INTERNAL0c5855d6::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.170.370.151281001001112.4702000
6727libgromacs_mpi.so.8.0.0 - kernel_common.cpp:54-78 [...]void _INTERNAL7040d793::clearBufferFlagged<3>(nbnxn_atomdata_t const&, int, gmx::ArrayRef<float>)Outermost0.170.260.15128022.92116.861.73NANANANANA
68gmx_mpi - __intel_avx_rep_memsetSingle0.160.790.141281001001116.0801000
1701libgromacs_mpi.so.8.0.0 - kernel_inner.h:425-427 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.130.210.1112858.3360.422.8311.051.9120001
1675libgromacs_mpi.so.8.0.0 - kernel_outer.h:423-426 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.130.20.1112887.385.523.62111.8202640
1700libgromacs_mpi.so.8.0.0 - kernel_inner.h:421-423 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.120.180.1112861.5463.46311.051.821001
26313libgromacs_mpi.so.8.0.0 - pme_spread.cpp:172-174 [...]_INTERNAL0c5855d6::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.110.170.09128012.51181.8920161
1699libgromacs_mpi.so.8.0.0 - kernel_inner.h:366-368 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.110.180.112866.6766.672.3311.051.820000
9772libgromacs_mpi.so.8.0.0 - threaded_force_buffer.cpp:209-211 [...]reduceThreadForceBuffers#0xea8afaInnermost0.110.240.1128012.511.9282.401001
1691libgromacs_mpi.so.8.0.0 - kernel_outer.h:452-452 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween0.110.290.112885.4881.054.22112.903950
23701libgromacs_mpi.so.8.0.0 - sim_util.cpp:473-473 [...]setupForceOutputs#0x13df560Single0.10.160.09128012.513241.7801000
1670libgromacs_mpi.so.8.0.0 - kernel_outer.h:473-473 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.10.190.0911294.3491.042.4411.031.901440
1690libgromacs_mpi.so.8.0.0 - kernel_inner.h:421-423 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.10.260.0912872.7370.45311.053.2521011
26463libgromacs_mpi.so.8.0.0 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.10.430.09960251143.9100020
7287libgromacs_mpi.so.8.0.0 - pairlist_simd_4xm.h:136-195 [...]_INTERNAL891436a1::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.090.130.0812876.7159.011.061.041.241.633100.50
6170libgromacs_mpi.so.8.0.0 - atomdata.cpp:1088-1190 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcb8665InBetween0.090.30.071235059.381.2511.113.7504000
26042libgromacs_mpi.so.8.0.0 - pme_grid.cpp:537-539unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.090.210.0896012.511.29.62.102000
1673libgromacs_mpi.so.8.0.0 - kernel_outer.h:444-447 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.080.20.071237677.53.42112.8602730
1687libgromacs_mpi.so.8.0.0 - kernel_inner.h:323-326 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.080.190.0712753.8557.692.8311.052.7120001
25756libgromacs_mpi.so.8.0.0 - pairs.cpp:863-894 [...]void _INTERNAL85763be5::do_pairs_simple<gmx::SimdFloat, 8, float const*>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float const*, gmx::ArrayRef<float const>, float)Single0.070.110.0612854.8842.911.711.021.371.83NANANANANA
9899libgromacs_mpi.so.8.0.0 - threaded_force_buffer.cpp:78-80 [...]gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Outermost0.070.170.061285045.832.2613.872.83NANANANANA
1688libgromacs_mpi.so.8.0.0 - kernel_inner.h:366-368 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.070.170.0612666.6766.672.3311.052.8320000
23110libgromacs_mpi.so.8.0.0 - lincs.cpp:1135-1137 [...]_INTERNAL3c429584::gmx::do_lincs(_INTERNAL3c429584::gmx::ArrayRefWithPadding<_INTERNAL3c429584::gmx::BasicVector<float> const>, _INTERNAL3c429584::gmx::ArrayRefWithPadding<_INTERNAL3c429584::gmx::BasicVector<float> >, float const (*...Innermost0.070.130.06128012.511.1282.1713010
26306libgromacs_mpi.so.8.0.0 - pme_spread.cpp:441-1023 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)InBetween0.070.180.06128015.79116.323NANANANANA
9771libgromacs_mpi.so.8.0.0 - threaded_force_buffer.cpp:207-211 [...]reduceThreadForceBuffers#0xea8afaInBetween0.060.160.05128012.51183.2NANANANANA
26011libgromacs_mpi.so.8.0.0 - pme_grid.cpp:395-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Innermost0.060.120.05126015.911182.410000
23121libgromacs_mpi.so.8.0.0 - lincs.cpp:966-978 [...]_INTERNAL3c429584::gmx::__regcall3__calc_dist_iter_simd(int, int, _INTERNAL3c429584::gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float const (*) [3], float const*, float const*, float const*, float, float*, float*, bool*)Single0.060.180.0612891.375.361.8111.173110131
26303libgromacs_mpi.so.8.0.0 - pme_spread.cpp:188-199 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)InBetween0.060.140.06128015117.642.33NANANANANA
9769libgromacs_mpi.so.8.0.0 - threaded_force_buffer.cpp:182-187 [...]reduceThreadForceBuffers#0xea8afaInnermost0.060.10.051285036.46214.8922101.50
6173libgromacs_mpi.so.8.0.0 - atomdata.cpp:1078-1190 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcb8665Innermost0.061.010.05281001001114.3901001
26304libgromacs_mpi.so.8.0.0 - pme_spread.cpp:197-199 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)Innermost0.060.110.06128012.51182.220310
7264libgromacs_mpi.so.8.0.0 - pairlist.cpp:3520-3524void _INTERNAL891436a1::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, ...Innermost0.060.080.05128012.51181.600100
7263libgromacs_mpi.so.8.0.0 - pairlist.cpp:3073-3587 [...]void _INTERNAL891436a1::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, ...InBetween0.050.080.041283.4516.381.871.627.142NANANANANA
1677libgromacs_mpi.so.8.0.0 - kernel_outer.h:222-515 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.040.070.0312842.637.83.151.061.342.33NANANANANA
1689libgromacs_mpi.so.8.0.0 - kernel_inner.h:393-395 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.040.10.0311866.6766.672.3311.052.520000
25462libgromacs_mpi.so.8.0.0 - bonded.cpp:2059-2126 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNALcc0e7ed4::(anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc con...Single0.040.080.0412832.8437.752.551.482.342.67NANANANANA
8527libgromacs_mpi.so.8.0.0 - iterator_interface.hpp:459-459 [...]void _INTERNAL68f26920::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> &g...InBetween0.030.070.03126019.141116.462.33NANANANANA
7286libgromacs_mpi.so.8.0.0 - pairlist_simd_4xm.h:204-262 [...]_INTERNAL891436a1::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.030.050.0312878.0359.221.031.041.241.673000.51
25757libgromacs_mpi.so.8.0.0 - pairs.cpp:125-824 [...]float _INTERNAL85763be5::do_pairs_general<(BondedKernelFlavor)2>(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 c...Innermost0.030.060.031286.7216.531.531.298.692NANANANANA
1698libgromacs_mpi.so.8.0.0 - kernel_inner.h:323-326 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.030.080.0312766.6766.672.511.052.6711000
1708libgromacs_mpi.so.8.0.0 - kernel_outer.h:423-426 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween0.030.060.0212477.8974.214.4211303980
26461libgromacs_mpi.so.8.0.0 - fft5d.cpp:804-855 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.030.090.03127017.46117.313NANANANANA
26041libgromacs_mpi.so.8.0.0 - pme_grid.cpp:496-539 [...]unwrap_periodic_pmegrid(gmx_pme_t*, float*)InBetween0.030.080.0296015.5117.22.67NANANANANA
6164libgromacs_mpi.so.8.0.0 - atomdata.cpp:1142-1148 [...]_INTERNALaac32b2f::nbnxn_atomdata_add_nbat_f_to_f_part(Nbnxm::GridSet const&, nbnxn_atomdata_t const&, nbnxn_atomdata_output_t const&, int, int, float (*) [3])Single0.030.060.03128012.51.1718202010
23231libgromacs_mpi.so.8.0.0 - md_support.cpp:139-157 [...]calc_ke_part_normal#0x13b3012Innermost0.030.070.031281.7514.091.181.189.412.33NANANANANA
23647libgromacs_mpi.so.8.0.0 - settle.cpp:425-676 [...]void _INTERNAL66acd248::gmx::settleTemplate<_INTERNAL66acd248::gmx::SimdFloat, _INTERNAL66acd248::gmx::SimdFBool, 8, float const*, true, true>(_INTERNAL66acd248::gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*,...Single0.030.070.0312899.2891.341.1211.062.33200180
8553libgromacs_mpi.so.8.0.0 - localtopology.cpp:417-577 [...]int _INTERNAL68f26920::assignInteractionsForAtom<true>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float...Outermost0.020.060.01952.9920.833.7112.13NANANANANA
23842libgromacs_mpi.so.8.0.0 - update.cpp:367-393 [...]std::enable_if<std::is_same<float [3], float [3]>::value||std::is_same<float [3], float const [3]>::value, void>::type _INTERNAL3cd78672::updateMDLeapfrogSimple<(StoreUpdatedVelocities)0, (NumTempScaleValues)2, (ParrinelloRahmanVelocit...Single0.020.040.02124012.51.081.078206010
7471libgromacs_mpi.so.8.0.0 - stl_algobase.h:909-910std::vector<std::array<unsigned long, 2ul>, std::allocator<std::array<unsigned long, 2ul> > >::_M_fill_insert(__gnu_cxx::__normal_iterator<std::array<unsigned long, 2ul>*, std::vector<std::array<unsigned long, 2ul>...Single0.020.070.021220251283.501000
1697libgromacs_mpi.so.8.0.0 - kernel_outer.h:444-447 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween0.020.050.019857.8960.925.31112.505550
26334libgromacs_mpi.so.8.0.0 - pme_spread.cpp:585-641 [...]_INTERNAL0c5855d6::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween0.020.060.01107012.51183NANANANANA
9877libgromacs_mpi.so.8.0.0 - threaded_force_buffer.cpp:122-122 [...]gmx::ThreadForceBuffer<float [4]>::resizeBufferAndClearMask(int)Single0.020.060.021100251312301000
25521libgromacs_mpi.so.8.0.0 - bonded.cpp:445-1084 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNALcc0e7ed4::(anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3]...Single0.020.040.011206.4616.5811.887.15211420
26468libgromacs_mpi.so.8.0.0 - fft5d.cpp:868-918 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.020.040.01111014.42117.862NANANANANA
25531libgromacs_mpi.so.8.0.0 - bonded.cpp:129-2011 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNALcc0e7ed4::(anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3],...Outermost0.020.050.021282.4414.761.221.227.722.5NANANANANA
23244libgromacs_mpi.so.8.0.0 - mdatoms.cpp:267-437 [...]atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*)Innermost0.020.050.0111313.0120.431.322.567.132.5NANANANANA
6172libgromacs_mpi.so.8.0.0 - atomdata.cpp:1075-1190 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcb8665InBetween0.010.110185062.51.1711.13.6703000
23131libgromacs_mpi.so.8.0.0 - lincs.cpp:1305-1374 [...]_INTERNAL3c429584::gmx::set_lincs_matrix_task(_INTERNAL3c429584::gmx::Lincs*, (anonymous namespace)::Task*, _INTERNAL3c429584::gmx::ArrayRef<float const>, int*, int*)InBetween0.010.020.01834.7615.484.242.217.682NANANANANA
9898libgromacs_mpi.so.8.0.0 - stl_algobase.h:909-910gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.010.020.0176012.5118201000
23710libgromacs_mpi.so.8.0.0 - sim_util.cpp:150-150 [...]_INTERNAL2bddb1d5::postProcessForces(t_commrec const*, long, t_nrnb*, gmx_wallcycle*, float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ForceOutputs*, float (*) [3], t_mdatoms const*, t_forcerec const*, gmx::VirtualSitesHa...Single0.010.040.01107012.5118402000
26322libgromacs_mpi.so.8.0.0 - pme_spread.cpp:96-98_INTERNAL0c5855d6::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.010.020.0190012.5118211000
1678libgromacs_mpi.so.8.0.0 - kernel_inner.h:323-326 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.040.018253.8557.692.8311.05420001
23834libgromacs_mpi.so.8.0.0 - update.cpp:1198-1840 [...]gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef<ParticleType const>, gmx::ArrayRef<float const>, gmx::ArrayRef<gmx::BasicVector<float> const>, t_state*, gmx::ArrayRefWithPadding<gmx::BasicVe...Single0.010.030.019537.85333.291.921.363NANANANANA
7409libgromacs_mpi.so.8.0.0 - pairlist.cpp:3735-3746 [...]void _INTERNAL891436a1::copySelectedListRange<true>(nbnxn_ci_t const*, NbnxnPairlistCpu const*, NbnxnPairlistCpu*, std::array<unsigned long, 2ul>*, int, int, int)InBetween0.010.030.0193022.92116.353NANANANANA
8728libgromacs_mpi.so.8.0.0 - stl_algobase.h:383-385 [...]void _INTERNAL65b36ca1::orderVector<gmx::BasicVector<float> >(gmx::ArrayRef<gmx_cgsort const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> >)Single0.010.690.011012.511.3811.08102000
8304libgromacs_mpi.so.8.0.0 - domdec_constraints.cpp:206-254 [...]_INTERNAL0cdb2c1e::atoms_to_settles(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<std::vector<int, std::allocator<int> > const>, int, int, InteractionList*, std::vector<int, std::allocator<int&...Outermost0.010.020.01825.9723.133.5216.72NANANANANA
26225libgromacs_mpi.so.8.0.0 - pme_solve.cpp:521-530solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.030.0196100100111303000
26389libgromacs_mpi.so.8.0.0 - fft.cpp:132-140gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)Single0.010.03062020117.87310000
1705libgromacs_mpi.so.8.0.0 - kernel_inner.h:366-368 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.020.019066.6766.672.3311.05220000
1681libgromacs_mpi.so.8.0.0 - kernel_outer.h:473-473 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween0.010.040.019284.7882.073.8511403650
6155libgromacs_mpi.so.8.0.0 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.010.050.0182012.511.1292.501200
26213libgromacs_mpi.so.8.0.0 - pme_solve.cpp:97-560 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.010.040.0110413.520.832.111.91.554NANANANANA
1680libgromacs_mpi.so.8.0.0 - kernel_inner.h:432-434 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.030.017763.6463.642.1711.06321000
26308libgromacs_mpi.so.8.0.0 - pme_spread.cpp:441-445spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)Innermost0.010.030.0186018.18117.33310000
26242libgromacs_mpi.so.8.0.0 - pme_solve.cpp:440-453solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.019515.7918.42118217000
26241libgromacs_mpi.so.8.0.0 - pme_solve.cpp:456-469solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.018914.2917.86118217000
25692libgromacs_mpi.so.8.0.0 - manage_threading.cpp:365-367 [...]_INTERNAL8fb67974::calc_bonded_reduction_mask(int, gmx::ThreadForceBuffer<float [4]>*, InteractionDefinitions const&, int, bonded_threading_t const&)Innermost0.010.040.01112025114401001
1676libgromacs_mpi.so.8.0.0 - kernel_outer.h:358-361 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.020.019457.1458.931.1711.17220100
26221libgromacs_mpi.so.8.0.0 - pme_solve.cpp:533-542solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.01100100100111203000
1692libgromacs_mpi.so.8.0.0 - kernel_inner.h:293-295 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.040.017153.8557.692.8311.05420001
26449libgromacs_mpi.so.8.0.0 - fft5d.cpp:755-1382 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Outermost0.010.020.0190016.381182NANANANANA
26305libgromacs_mpi.so.8.0.0 - pme_spread.cpp:438-1023 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)InBetween0.010.040.01970151184NANANANANA
23139libgromacs_mpi.so.8.0.0 - lincs.cpp:1702-1708 [...]_INTERNAL3c429584::gmx::lincs_thread_setup(_INTERNAL3c429584::gmx::Lincs*, int)Innermost0.010.030.01103021.88116.723NANANANANA
7265libgromacs_mpi.so.8.0.0 - pairlist.cpp:3505-3509void _INTERNAL891436a1::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, ...Innermost0.010.040.01120012.5118400100
9934libgromacs_mpi.so.8.0.0 - threaded_force_buffer.cpp:278-280 [...]gmx::ThreadedForceBuffer<float [4]>::setupReduction()Innermost0.011.320.01129.0932.2731.133.6122104
8305libgromacs_mpi.so.8.0.0 - domdec_constraints.cpp:226-236 [...]_INTERNAL0cdb2c1e::atoms_to_settles(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<std::vector<int, std::allocator<int> > const>, int, int, InteractionList*, std::vector<int, std::allocator<int&...InBetween0.010.03066015.28117.53NANANANANA
4082libgromacs_mpi.so.8.0.0 - kernel_prune.cpp:76-176 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Outermost0.010.0207739.0448.261.21.131.5620.50.50.540.5
23703libgromacs_mpi.so.8.0.0 - sim_util.cpp:473-473 [...]setupForceOutputs#0x13df26cSingle0.010.050.01114012.51324501000
23164libgromacs_mpi.so.8.0.0 - iterator_interface.hpp:459-459 [...]_INTERNAL3c429584::gmx::set_matrix_indices(_INTERNAL3c429584::gmx::Lincs*, (anonymous namespace)::Task const&, _INTERNAL3c429584::gmx::ListOfLists<int> const&, bool)Innermost0.010.030.0196017.71117.23311.5001
26215libgromacs_mpi.so.8.0.0 - pme_solve.cpp:554-560solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.017910070.83111.5202000
7297libgromacs_mpi.so.8.0.0 - iterator_interface.hpp:459-459 [...]_INTERNAL891436a1::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, gmx::ListOfLists<int> const&)InBetween0.010.040.01112013.46117.814NANANANANA
22273libgromacs_mpi.so.8.0.0 - calcvir.cpp:61-81 [...]calc_vir#0x136dc6fInnermost0.010.020.0179012.511.04821.50200
1671libgromacs_mpi.so.8.0.0 - kernel_outer.h:465-468 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.040.019787.7286.182.9611.01202540
7271libgromacs_mpi.so.8.0.0 - pairlist.cpp:2082-2086 [...]_INTERNAL891436a1::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.010.03074012.511.068.4730.510.500
1707libgromacs_mpi.so.8.0.0 - kernel_inner.h:425-427 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.020.017858.3360.422.8311.05220001
8562libgromacs_mpi.so.8.0.0 - localtopology.cpp:506-514 [...]int _INTERNAL68f26920::assignInteractionsForAtom<true>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float...InBetween0.010.040.0189012.511821.672010
1679libgromacs_mpi.so.8.0.0 - kernel_inner.h:393-395 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.020.018366.6766.672.3311.05220000
26219libgromacs_mpi.so.8.0.0 - pme_solve.cpp:233-237 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.040.011181001001.1711423000
6167libgromacs_mpi.so.8.0.0 - atomdata.cpp:1022-1190 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcb8665InBetween0.010.030.01984.8820.882.67112.253NANANANANA
1693libgromacs_mpi.so.8.0.0 - kernel_inner.h:323-326 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.050.018453.8557.692.8311.05520001
1694libgromacs_mpi.so.8.0.0 - kernel_inner.h:366-368 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.040.016766.6766.672.3311.05420000
23107libgromacs_mpi.so.8.0.0 - lincs.cpp:1205-1205 [...]_INTERNAL3c429584::gmx::do_lincs(_INTERNAL3c429584::gmx::ArrayRefWithPadding<_INTERNAL3c429584::gmx::BasicVector<float> const>, _INTERNAL3c429584::gmx::ArrayRefWithPadding<_INTERNAL3c429584::gmx::BasicVector<float> >, float const (*...Innermost0.010.030.0198100100111304000
1696libgromacs_mpi.so.8.0.0 - kernel_inner.h:421-423 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.040.018566.6766.673.6711.04420012
7285libgromacs_mpi.so.8.0.0 - pairlist_simd_4xm.h:268-273 [...]_INTERNAL891436a1::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.010.020.01985.5618.75116.812NANANANANA
23152libgromacs_mpi.so.8.0.0 - lincs.cpp:1986-2012 [...]_INTERNAL3c429584::gmx::set_matrix_indices(_INTERNAL3c429584::gmx::Lincs*, (anonymous namespace)::Task const&, _INTERNAL3c429584::gmx::ListOfLists<int> const&, bool)Outermost0.010.020.0186023.44117.312NANANANANA
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