options

Loops Index

245 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 1x128 (%) Max Time Over Threads 1x128 (s) Time w.r.t. Wall Time 1x128 (s) Nb Threads 1x128 GFLOPS 1x128 Vectorization Ratio (%) Vector Length Use (%) Speedup If No Scalar Integer Speedup If FP Vectorized Speedup If Fully Vectorized Speedup If Perfect Load Balancing 1x128 Stride 0 Stride 1 Stride n Stride Unknown Stride Indirect
Loop idSource LocationSource FunctionLevelCoverage 1x128 (%)Max Time Over Threads 1x128 (s)Time w.r.t. Wall Time 1x128 (s)Nb Threads 1x128GFLOPS 1x128Vectorization Ratio (%)Vector Length Use (%)Speedup If No Scalar IntegerSpeedup If FP VectorizedSpeedup If Fully VectorizedSpeedup If Perfect Load Balancing 1x128Stride 0Stride 1Stride nStride UnknownStride Indirect
6783libgromacs.so.8 - iterator_interface.hpp:459-459 [...]void _INTERNAL720dbd66::clearBufferFlagged<3>(nbnxn_atomdata_t const&, int, gmx::ArrayRef<float>)Innermost7.399.15.761280.00021.88115.331.601000
26619libgromacs.so.8 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost5.817.694.531280.000251141.7200030
1732libgromacs.so.8 - 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*)Innermost2.893.162.261283303.9595.5990.812.911.031.4202540
6293libgromacs.so.8 - atomdata.cpp:1091-1190 [...]L__ZN17_INTERNALe5e96b6b37nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1157__par_region0_2_69Innermost2.393.431.8712518.301001001111.8101001
1730libgromacs.so.8 - 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*)Innermost1.12.120.861283196.2395.7191.072.7711.032.4902540
26120libgromacs.so.8 - pme_gather.cpp:156-169 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Innermost1.091.480.851281053.2288.8979.17111.081.7602040
70gmx - __intel_avx_rep_memcpySingle0.791.350.6212812.3710010011.51.52.2102000
6278libgromacs.so.8 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.751.490.58870.00012.51181.7501600
26466libgromacs.so.8 - pme_spread.cpp:104-145 [...]_INTERNALdb05b541::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.680.980.5312886.233.1313.671.341.981.8814107
23147libgromacs.so.8 - lincs.cpp:290-292_INTERNAL3f4b4497::gmx::lincs_matrix_expand(_INTERNAL3f4b4497::gmx::Lincs const&, (anonymous namespace)::Task const&, _INTERNAL3f4b4497::gmx::ArrayRef<float const>, _INTERNAL3f4b4497::gmx::ArrayRef<float>, _INTERNAL3f4b4497::gmx::ArrayR...Innermost0.660.980.5212839.71012.512.9181.9202001
1760libgromacs.so.8 - 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*)InBetween0.580.710.451281786.2090.3282.533.4911.061.5804870
26490libgromacs.so.8 - pme_spread.cpp:639-641_INTERNALdb05b541::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.510.940.41285.05012.51182.4102000
23958libgromacs.so.8 - update.cpp:1660-1664 [...]L__ZN3gmx6Update4Impl13finish_updateERK10t_inputrecbiNS_8ArrayRefIKtEEP7t_stateP13gmx_wallcycleb_1660__par_region0_2_187Single0.510.730.41280.00018.75115.331.8700200
23154libgromacs.so.8 - iterator_interface.hpp:459-459 [...]_INTERNAL3f4b4497::gmx::lincs_update_atoms_ind(_INTERNAL3f4b4497::gmx::ArrayRef<int const>, _INTERNAL3f4b4497::gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float, _INTERNAL3f4b4497::gmx::ArrayRef<float const>, _INTERNAL3f4b4497::...Single0.490.790.3812887.0101311.1482.1401070
23146libgromacs.so.8 - lincs.cpp:284-295_INTERNAL3f4b4497::gmx::lincs_matrix_expand(_INTERNAL3f4b4497::gmx::Lincs const&, (anonymous namespace)::Task const&, _INTERNAL3f4b4497::gmx::ArrayRef<float const>, _INTERNAL3f4b4497::gmx::ArrayRef<float>, _INTERNAL3f4b4497::gmx::ArrayR...InBetween0.460.750.3612855.622528.692.371.031.432.08NANANANANA
26508libgromacs.so.8 - pme_spread.cpp:331-400 [...]_INTERNALdb05b541::spread_coefficients_bsplines_thread(pmegrid_t const*, PmeAtomComm const*, splinedata_t*, pme_spline_work*)Outermost0.460.740.36128985.8260.8736.961.771.573.782.06NANANANANA
26121libgromacs.so.8 - pme_gather.cpp:76-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost0.450.820.351281220.0933.3327.472.211.495.72.41NANANANANA
26464libgromacs.so.8 - pme_spread.cpp:445-447L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_910__par_region0_2_13Single0.40.820.3112811.69012.51182.6502000
26496libgromacs.so.8 - pme_spread.cpp:275-292 [...]_INTERNALdb05b541::make_bsplines(float**, float**, int, float (*) [3], int, int const*, float const*, bool)Outermost0.380.550.3128825.5226.6222.321.231.776.61.9NANANANANA
23955libgromacs.so.8 - 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 _INTERNAL12a6d422::updateMDLeapfrogSimpleSimd<(StoreUpdatedVelocities)0, (NumTempScaleValues)0, float [3]>(int, i...Single0.360.540.28128113.3310098.08111.041.9305000
25599libgromacs.so.8 - bonded.cpp:1151-1255 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNAL4f3a8b6c::(anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc co...Single0.350.520.27128440.8672.1468.851.511.221.93NANANANANA
6292libgromacs.so.8 - atomdata.cpp:1088-1190 [...]L__ZN17_INTERNALe5e96b6b37nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1157__par_region0_2_69InBetween0.330.830.2612213.355059.381.1711.13.1904000
26492libgromacs.so.8 - pme_spread.cpp:639-641_INTERNALdb05b541::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.310.570.241287.45100501122.3802000
6782libgromacs.so.8 - kernel_common.cpp:54-78 [...]void _INTERNAL720dbd66::clearBufferFlagged<3>(nbnxn_atomdata_t const&, int, gmx::ArrayRef<float>)Outermost0.290.410.221280.00022.92116.481.86NANANANANA
6291libgromacs.so.8 - atomdata.cpp:1176-1180 [...]L__ZN17_INTERNALe5e96b6b37nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1157__par_region0_2_69Innermost0.270.390.2112830.14019.93116.631.8610.50.510
26626libgromacs.so.8 - fft5d.cpp:916-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.250.450.21280.0033.3333.331.3313.62.3701020
4144libgromacs.so.8 - kernel_prune.cpp:115-169 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Innermost0.250.280.21284419.1793.1894.031.061.331.41.4710111
26489libgromacs.so.8 - pme_spread.cpp:585-641 [...]_INTERNALdb05b541::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween0.250.70.191284.40015.972.333.357.633.68NANANANANA
23715libgromacs.so.8 - settle.cpp:425-651 [...]void _INTERNALde8c538e::gmx::settleTemplate<_INTERNALde8c538e::gmx::SimdFloat, _INTERNALde8c538e::gmx::SimdFBool, 8, float const*, true, false>(_INTERNALde8c538e::gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*...Single0.220.370.17128369.2696.5688.411.1211.082.18200160
9976libgromacs.so.8 - stl_algobase.h:695-695gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Innermost0.210.460.161280.001001001222.8801000
26493libgromacs.so.8 - pme_spread.cpp:639-641_INTERNALdb05b541::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.190.330.151287.431001001112.3602000
1727libgromacs.so.8 - stl_iterator.h:806-887 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.170.240.131282999.4245.3842.122.351.031.361.85NANANANANA
1758libgromacs.so.8 - 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*)Innermost0.160.220.121282578.9361.5463.46311.051.8321001
1759libgromacs.so.8 - 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*)Innermost0.160.250.121282620.0658.3360.422.8311.052.0820001
9856libgromacs.so.8 - threaded_force_buffer.cpp:209-211 [...]L__ZN17_INTERNAL7b844c873gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_143Innermost0.150.350.1212840.67012.512.8882.9201001
1733libgromacs.so.8 - 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*)Innermost0.140.20.111283232.9687.385.523.6211.031.8202640
1749libgromacs.so.8 - 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*)InBetween0.140.320.111282309.5286.1581.154.1211.062.9105550
26467libgromacs.so.8 - pme_spread.cpp:172-174_INTERNALdb05b541::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.140.230.111288.55012.51182.0901013
23155libgromacs.so.8 - lincs.cpp:845-875 [...]_INTERNAL3f4b4497::gmx::__regcall3__calc_dr_x_xp_simd(int, int, _INTERNAL3f4b4497::gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float const (*) [3], float const (*) [3], float const*, float const*, float const*, float (*) [3], float*, floa...Single0.130.250.1128361.1391.9170.771.3311.192.5102390
1748libgromacs.so.8 - 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*)Innermost0.130.310.11281739.7266.6766.673.6711.043.120012
1757libgromacs.so.8 - 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*)Innermost0.130.170.11282465.3966.6766.672.3311.051.720000
1728libgromacs.so.8 - 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*)Innermost0.120.230.091171956.6994.3491.042.4611.032.301440
26455libgromacs.so.8 - pme_spread.cpp:438-990 [...]L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15InBetween0.110.280.0911513.38014.73117.362.810000
1731libgromacs.so.8 - 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*)Innermost0.10.250.081282930.257677.53.4411.043.1302730
7338libgromacs.so.8 - pairlist_simd_4xm.h:136-195 [...]_INTERNAL15b136ef::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.090.110.07128671.5676.7159.011.091.151.471.573100.50
26188libgromacs.so.8 - pme_grid.cpp:537-539unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.090.220.07930.00012.51182.202000
6295libgromacs.so.8 - atomdata.cpp:1078-1190 [...]L__ZN17_INTERNALe5e96b6b37nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1157__par_region0_2_69Innermost0.091.10.073027.771001001113.7901001
26458libgromacs.so.8 - pme_spread.cpp:188-199 [...]L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15InBetween0.080.130.061280.00017.5117.42.17NANANANANA
1745libgromacs.so.8 - 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*)Innermost0.080.190.061281665.7153.8557.692.8311.053.1720001
23139libgromacs.so.8 - lincs.cpp:1135-1137 [...]_INTERNAL3f4b4497::gmx::do_lincs(_INTERNAL3f4b4497::gmx::ArrayRefWithPadding<_INTERNAL3f4b4497::gmx::BasicVector<float> const>, _INTERNAL3f4b4497::gmx::ArrayRefWithPadding<_INTERNAL3f4b4497::gmx::BasicVector<float> >, float const (*...Innermost0.070.150.06128176.46012.511.4210.222.513010
9853libgromacs.so.8 - threaded_force_buffer.cpp:182-187 [...]L__ZN17_INTERNAL7b844c873gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_143Innermost0.070.10.0512845.655036.461.7114.6622101.50
25898libgromacs.so.8 - pairs.cpp:863-894 [...]void _INTERNALa3e46b5f::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)Single0.070.110.061281040.0354.8842.911.5811.382.2NANANANANA
23779libgromacs.so.8 - sim_util.cpp:473-473 [...]L__ZN17_INTERNALa39f500417setupForceOutputsEP18ForceHelperBuffersN3gmx19ArrayRefWithPaddingINS2_11BasicVectorIfEEEERKNS2_22DomainLifetimeWorkloadERKNS2_12StepWorkloadEbP13gmx_wallcycle_473__par_region0_2_176Single0.070.110.051280.00012.511.5122.201000
23150libgromacs.so.8 - lincs.cpp:966-978 [...]_INTERNAL3f4b4497::gmx::__regcall3__calc_dist_iter_simd(int, int, _INTERNAL3f4b4497::gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float const (*) [3], float const*, float const*, float const*, float, float*, float*, bool*)Single0.060.110.05128386.6591.375.361.321.021.172.2110131
7315libgromacs.so.8 - pairlist.cpp:3520-3524void _INTERNAL15b136ef::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, ...Innermost0.060.10.05128635.43012.51.121.428200100
1746libgromacs.so.8 - 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*)Innermost0.060.190.051281735.5566.6766.672.3311.053.820000
1747libgromacs.so.8 - 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*)Innermost0.050.140.041281753.1166.6766.672.3311.053.520000
25609libgromacs.so.8 - bonded.cpp:2059-2126 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNAL4f3a8b6c::(anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc con...Single0.050.110.041282237.4032.8437.751.781.031.832.75NANANANANA
7314libgromacs.so.8 - pairlist.cpp:3073-3587 [...]void _INTERNAL15b136ef::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, ...InBetween0.050.080.04128570.604.0515.711.781.657.482NANANANANA
7532libgromacs.so.8 - stl_algobase.h:740-742std::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>...Single0.050.10.041260.000251142.501000
26616libgromacs.so.8 - fft5d.cpp:804-855 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.040.230.031280.00017.46117.317.67NANANANANA
26187libgromacs.so.8 - pme_grid.cpp:496-539 [...]unwrap_periodic_pmegrid(gmx_pme_t*, float*)InBetween0.040.10.03930.00015.5116.592.5NANANANANA
9951libgromacs.so.8 - threaded_force_buffer.cpp:122-122 [...]gmx::ThreadForceBuffer<float [4]>::resizeBufferAndClearMask(int)Single0.040.060.031210.0002511.56201000
9855libgromacs.so.8 - threaded_force_buffer.cpp:207-211 [...]L__ZN17_INTERNAL7b844c873gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_143InBetween0.040.110.0312847.63012.511.1883.67NANANANANA
23259libgromacs.so.8 - md_support.cpp:139-157 [...]L__ZN17_INTERNAL96cc836619calc_ke_part_normalEN3gmx8ArrayRefIKNS0_11BasicVectorIfEEEEPK9t_grpoptsPK9t_mdatomsP14gmx_ekindata_tP6t_nrnbb_113__par_region0_2_24Innermost0.040.060.03128395.501.7514.091.121.259.742NANANANANA
25900libgromacs.so.8 - pairs.cpp:125-824 [...]float _INTERNALa3e46b5f::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...Single0.040.060.03128292.306.6716.471.481.238.272NANANANANA
1756libgromacs.so.8 - 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*)Innermost0.040.060.031282447.5766.6766.672.511.05211000
1766libgromacs.so.8 - 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*)InBetween0.030.060.031281533.2377.8974.214.311.07203980
26456libgromacs.so.8 - pme_spread.cpp:441-445L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.030.070.0312711.83017.31117.52.3310000
26459libgromacs.so.8 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.030.080.031280.0010010011.51.52.6702000
6286libgromacs.so.8 - atomdata.cpp:1142-1148 [...]_INTERNALe5e96b6b::nbnxn_atomdata_add_nbat_f_to_f_part(Nbnxm::GridSet const&, nbnxn_atomdata_t const&, nbnxn_atomdata_output_t const&, int, int, float (*) [3])Single0.030.060.02128139.63012.51.1118302010
25678libgromacs.so.8 - bonded.cpp:129-2011 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNAL4f3a8b6c::(anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3],...Outermost0.030.050.02128391.572.4414.761.141.126.92.5NANANANANA
1735libgromacs.so.8 - 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*)Outermost0.030.050.031282315.9942.637.82.711.061.341.67NANANANANA
6277libgromacs.so.8 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.030.080.03870.00012.5118201200
7337libgromacs.so.8 - pairlist_simd_4xm.h:204-262 [...]_INTERNAL15b136ef::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.030.040.02128658.4578.0359.221.061.151.4723000.51
23138libgromacs.so.8 - lincs.cpp:1133-1137 [...]_INTERNAL3f4b4497::gmx::do_lincs(_INTERNAL3f4b4497::gmx::ArrayRefWithPadding<_INTERNAL3f4b4497::gmx::BasicVector<float> const>, _INTERNAL3f4b4497::gmx::ArrayRefWithPadding<_INTERNAL3f4b4497::gmx::BasicVector<float> >, float const (*...Outermost0.020.040.01128237.75012.51.722.1584NANANANANA
1755libgromacs.so.8 - 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*)InBetween0.020.070.021281150.6476.9273.214.4711.073.503860
26462libgromacs.so.8 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.020.040.021140.00012.5118202000
7348libgromacs.so.8 - iterator_interface.hpp:459-459 [...]_INTERNAL15b136ef::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, gmx::ListOfLists<int> const&)InBetween0.020.050.011281117.89013.46117.815NANANANANA
23714libgromacs.so.8 - settle.cpp:425-676 [...]void _INTERNALde8c538e::gmx::settleTemplate<_INTERNALde8c538e::gmx::SimdFloat, _INTERNALde8c538e::gmx::SimdFBool, 8, float const*, true, true>(_INTERNALde8c538e::gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*,...Single0.020.050.02128424.0199.2891.341.1811.062.5200180
8548libgromacs.so.8 - iterator_interface.hpp:459-459 [...]void _INTERNALed97dceb::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...InBetween0.020.040.021230.00019.141116.462NANANANANA
23925libgromacs.so.8 - 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 _INTERNAL12a6d422::updateMDLeapfrogSimple<(StoreUpdatedVelocities)0, (NumTempScaleValues)2, (ParrinelloRahmanVelocit...Single0.020.080.02128198.13012.51.051.078.2406010
10002libgromacs.so.8 - threaded_force_buffer.cpp:278-280 [...]gmx::ThreadedForceBuffer<float [4]>::setupReduction()Innermost0.022.270.0210.0033.3333.332.6713.2121003
26488libgromacs.so.8 - pme_spread.cpp:585-641 [...]_INTERNALdb05b541::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween0.020.070.021183.88012.51183.5NANANANANA
26374libgromacs.so.8 - pme_solve.cpp:533-542solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.011283796.05100100111203000
23267libgromacs.so.8 - mdatoms.cpp:267-437 [...]atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*)Innermost0.010.030.011131.8813.0120.431.482.167.233NANANANANA
22329libgromacs.so.8 - calcvir.cpp:61-81 [...]_Z8calc_viriPA3_KfS1_PA3_fbS1#omp_region_0Innermost0.010.020.01128437.26012.511821.50200
1764libgromacs.so.8 - 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*)Innermost0.010.0201280.0061.5463.46311.05021001
26461libgromacs.so.8 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.010.040.01840.00012.5118402000
26395libgromacs.so.8 - pme_solve.cpp:440-453solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.011281316.1415.7918.421210.67217000
26394libgromacs.so.8 - pme_solve.cpp:456-469solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.011283125.5414.2917.861210.67217000
6289libgromacs.so.8 - atomdata.cpp:1022-1190 [...]L__ZN17_INTERNALe5e96b6b37nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1157__par_region0_2_69InBetween0.010.030.0112124.13521.093.1111.73NANANANANA
26623libgromacs.so.8 - fft5d.cpp:868-918 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.030.011070.00014.42117.863NANANANANA
6651libgromacs.so.8 - grid.cpp:329-408 [...]_INTERNAL256cd097::Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>)Outermost0.010.020650.00013.891.922.447.672NANANANANA
23136libgromacs.so.8 - lincs.cpp:1205-1205 [...]_INTERNAL3f4b4497::gmx::do_lincs(_INTERNAL3f4b4497::gmx::ArrayRefWithPadding<_INTERNAL3f4b4497::gmx::BasicVector<float> const>, _INTERNAL3f4b4497::gmx::ArrayRefWithPadding<_INTERNAL3f4b4497::gmx::BasicVector<float> >, float const (*...Innermost0.010.040.0112679.8810010011.21.2404000
9975libgromacs.so.8 - stl_algobase.h:684-685gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.010.030780.00012.511.512301000
23160libgromacs.so.8 - lincs.cpp:1305-1374 [...]_INTERNAL3f4b4497::gmx::set_lincs_matrix_task(_INTERNAL3f4b4497::gmx::Lincs*, (anonymous namespace)::Task*, _INTERNAL3f4b4497::gmx::ArrayRef<float const>, int*, int*)InBetween0.010.020.011089.754.5515.913.441.827.292NANANANANA
1753libgromacs.so.8 - 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*)Innermost0.010.0201280.0066.6766.672.3311.05020000
23916libgromacs.so.8 - update.cpp:920-1840 [...]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...Outermost0.010.030.011103.3831.9630.343.251.661.643NANANANANA
7336libgromacs.so.8 - pairlist_simd_4xm.h:268-273 [...]_INTERNAL15b136ef::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.010.030.01128335.755.5618.75116.813NANANANANA
1737libgromacs.so.8 - 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*)Innermost0.010.030.01112792.6366.6766.672.3311.05320000
6664libgromacs.so.8 - grid.cpp:1241-1313 [...]Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range<int>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, int const*, int, int, gmx::ArrayRef<int>, gmx::ArrayRef<int>)Single0.010.030930.00014.712.472.487.453NANANANANA
7491libgromacs.so.8 - pairlist.cpp:3654-3657 [...]_INTERNAL15b136ef::reduce_buffer_flags(gmx::ArrayRef<PairsearchWork>, int, gmx::ArrayRef<std::array<unsigned long, 2ul> >)Innermost0.010.820.0110.00025114102000
7479libgromacs.so.8 - pairlist.cpp:3735-3746 [...]void _INTERNAL15b136ef::copySelectedListRange<true>(nbnxn_ci_t const*, NbnxnPairlistCpu const*, NbnxnPairlistCpu*, std::array<unsigned long, 2ul>*, int, int, int)InBetween0.010.080.01870.00022.37116.68NANANANANA
26366libgromacs.so.8 - pme_solve.cpp:97-560 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.010.030.011285088.9413.520.831.921.721.553NANANANANA
25668libgromacs.so.8 - bonded.cpp:445-1084 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNAL4f3a8b6c::(anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3]...Single0.010.040.01128292.006.4616.5811.797.15411420
25835libgromacs.so.8 - manage_threading.cpp:365-367 [...]_INTERNAL08358dd6::calc_bonded_reduction_mask(int, gmx::ThreadForceBuffer<float [4]>*, InteractionDefinitions const&, int, bonded_threading_t const&)Innermost0.010.020.01920.00025114201001
26372libgromacs.so.8 - pme_solve.cpp:233-237 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.030.011284635.061001001.1211323000
7316libgromacs.so.8 - pairlist.cpp:3505-3509void _INTERNAL15b136ef::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, ...Innermost0.010.020.01128534.76012.51.121.428200100
23177libgromacs.so.8 - lincs.cpp:1702-1708 [...]L__ZN17_INTERNAL3f4b44973gmx18lincs_thread_setupEPNS0_5LincsEi_1745__par_region2_2_126Innermost0.010.040.01900.00021.67117.054NANANANANA
23195libgromacs.so.8 - iterator_interface.hpp:459-459 [...]_INTERNAL3f4b4497::gmx::set_matrix_indices(_INTERNAL3f4b4497::gmx::Lincs*, (anonymous namespace)::Task const&, _INTERNAL3f4b4497::gmx::ListOfLists<int> const&, bool)Innermost0.010.020690.00017.71117.11201.5001
26476libgromacs.so.8 - pme_spread.cpp:96-98_INTERNALdb05b541::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.010.020.01880.00012.5118211000
23181libgromacs.so.8 - lincs.cpp:1986-2012 [...]_INTERNAL3f4b4497::gmx::set_matrix_indices(_INTERNAL3f4b4497::gmx::Lincs*, (anonymous namespace)::Task const&, _INTERNAL3f4b4497::gmx::ListOfLists<int> const&, bool)Outermost0.010.030660.00021.53117.043NANANANANA
1739libgromacs.so.8 - 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*)InBetween0.010.030.011151211.2684.7882.073.9511.05303650
1751libgromacs.so.8 - 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*)Innermost0.010.040.011281865.5253.8557.692.8311.05420001
1765libgromacs.so.8 - 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*)Innermost0.010.020.01128971.2658.3360.422.8311.05220001
1750libgromacs.so.8 - 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*)Innermost0.010.040.011281595.0253.8557.692.8311.05420001
7325libgromacs.so.8 - pairlist.cpp:2082-2086_INTERNAL15b136ef::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.010.0201280.00012.51180010.7500
23777libgromacs.so.8 - sim_util.cpp:473-473 [...]L__ZN17_INTERNALa39f500417setupForceOutputsEP18ForceHelperBuffersN3gmx19ArrayRefWithPaddingINS2_11BasicVectorIfEEEERKNS2_22DomainLifetimeWorkloadERKNS2_12StepWorkloadEbP13gmx_wallcycle_473__par_region4_2_178Single0.010.030.01830.00012.511.512301000
1738libgromacs.so.8 - 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*)Innermost0.010.040.01115956.7663.6463.642.1711.06421000
8570libgromacs.so.8 - localtopology.cpp:417-577 [...]int _INTERNALed97dceb::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...Outermost0.010.040.01690.003.1519.714.1919.314NANANANANA
26604libgromacs.so.8 - fft5d.cpp:755-1382 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Outermost0.010.050.01128144.13016.281111.115NANANANANA
1729libgromacs.so.8 - 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*)Innermost0.010.040.011162335.1587.7286.182.9111.04402540
1763libgromacs.so.8 - 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*)Innermost0.010.020.011281457.1466.6766.672.3311.05220000
26368libgromacs.so.8 - pme_solve.cpp:554-560solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.040.011285494.0710070.83111.56402000
26618libgromacs.so.8 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.010.040.01680.00025114400020
23770libgromacs.so.8 - sim_util.cpp:150-150 [...]_INTERNALa39f5004::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...Single0.010.040.0112739.63012.5118402000
1734libgromacs.so.8 - 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*)Innermost0.010.030.011282406.6557.1458.931.1711.17320100
26460libgromacs.so.8 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.010.020670.00100100111202000
25820libgromacs.so.8 - listed_forces.cpp:421-451 [...]_INTERNAL87cdf56b::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::Ar...Innermost0.010.0201280.0026.6729.512.481.374.410NANANANANA
1752libgromacs.so.8 - 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*)Innermost0.010.0401280.0066.6766.672.3311.05020000
26382libgromacs.so.8 - pme_solve.cpp:498-510solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.0201280.0010091.25111.12026000
1736libgromacs.so.8 - 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*)Innermost0.010.030.01114679.8853.8557.692.8311.05320001
26378libgromacs.so.8 - pme_solve.cpp:521-530solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.030.011283648.42100100111303000
23180libgromacs.so.8 - stl_iterator.h:806-887 [...]L__ZN17_INTERNAL3f4b44973gmx18lincs_thread_setupEPNS0_5LincsEi_1745__par_region2_2_126Innermost0.010.030670.00020.83116.523NANANANANA
1754libgromacs.so.8 - 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*)Innermost0.010.050.011281185.2666.6766.673.6711.04520012
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