options

Loops Index

179 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 1x52 (%) Max Time Over Threads 1x52 (s) Time w.r.t. Wall Time 1x52 (s) Nb Threads 1x52 GFLOPS 1x52 Vectorization Ratio (%) Vector Length Use (%) Speedup If No Scalar Integer Speedup If FP Vectorized Speedup If Fully Vectorized Speedup If Perfect Load Balancing 1x52 Stride 0 Stride 1 Stride n Stride Unknown Stride Indirect
Loop idSource LocationSource FunctionLevelCoverage 1x52 (%)Max Time Over Threads 1x52 (s)Time w.r.t. Wall Time 1x52 (s)Nb Threads 1x52GFLOPS 1x52Vectorization Ratio (%)Vector Length Use (%)Speedup If No Scalar IntegerSpeedup If FP VectorizedSpeedup If Fully VectorizedSpeedup If Perfect Load Balancing 1x52Stride 0Stride 1Stride nStride UnknownStride Indirect
1019libgromacs_mpi.so.7 - kernel_outer.h:590-590 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost23.5113.411.8523278.301001001111.320124
1017libgromacs_mpi.so.7 - kernel_outer.h:608-608 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost9.4310.564.73523129.791001001112.5520124
23109libgromacs_mpi.so.7 - fft5d.cpp:884-886fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost6.063.923.04520.000251141.4700030
1026libgromacs_mpi.so.7 - kernel_outer.h:590-590 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost3.712.171.86523567.911001001111.3320124
2755libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]void _INTERNALd02aa166::clearBufferFlagged<3>(nbnxn_atomdata_t const&, int, gmx::ArrayRef<float>)Innermost3.472.311.74520.00021.88115.331.5101000
22649libgromacs_mpi.so.7 - pme_gather.cpp:156-169 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Innermost2.491.711.2552701.5388.8979.17111.081.5702040
23002libgromacs_mpi.so.7 - pme_spread.cpp:445-447L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_910__par_region0_2_13Single2.191.471.1522.31012.51181.5302000
23028libgromacs_mpi.so.7 - pme_spread.cpp:639-641_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost1.61.440.8523.11012.51182.0602000
23046libgromacs_mpi.so.7 - pme_spread.cpp:331-400 [...]_INTERNALef3c2910::spread_coefficients_bsplines_thread(pmegrid_t const*, PmeAtomComm const*, splinedata_t*, pme_spline_work*)Outermost1.551.050.7852460.0760.8736.961.771.573.781.54NANANANANA
1024libgromacs_mpi.so.7 - kernel_outer.h:608-608 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.531.640.77523419.521001001112.4520124
23004libgromacs_mpi.so.7 - pme_spread.cpp:104-145 [...]_INTERNALef3c2910::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single1.50.980.755262.063.1313.671.341.981.4814107
23034libgromacs_mpi.so.7 - pme_spread.cpp:275-292 [...]_INTERNALef3c2910::make_bsplines(float**, float**, int, float (*) [3], int, int const*, float const*, bool)Outermost1.40.860.752356.4026.6222.321.231.776.61.39NANANANANA
22650libgromacs_mpi.so.7 - pme_gather.cpp:76-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost1.20.820.652750.5633.3327.472.211.495.71.55NANANANANA
23027libgromacs_mpi.so.7 - pme_spread.cpp:585-641 [...]_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween1.030.850.52523.08015.972.333.357.631.89NANANANANA
1020libgromacs_mpi.so.7 - kernel_outer.h:584-587 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.020.610.51523360.2898.9699.131111.3620172
73gmx_mpi - __intel_avx_rep_memcpySingle0.970.620.48522.8510010011.51.51.4802000
19734libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]_INTERNAL661916bb::gmx::lincs_update_atoms_ind(_INTERNAL661916bb::gmx::ArrayRef<int const>, _INTERNAL661916bb::gmx::ArrayRef<_INTERNAL661916bb::gmx::AtomPair const>, float, _INTERNAL661916bb::gmx::ArrayRef<float const>, _INTERNAL661916bb:...Single0.970.630.495270.6801311.1481.4701070
2252libgromacs_mpi.so.7 - atomdata.cpp:1122-1221 [...]L__ZN17_INTERNAL95fec57337nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1188__par_region0_2_60Innermost0.950.750.484925.611001001111.701001
19727libgromacs_mpi.so.7 - lincs.cpp:282-284_INTERNAL661916bb::gmx::lincs_matrix_expand(_INTERNAL661916bb::gmx::Lincs const&, _INTERNAL661916bb::gmx::Task const&, _INTERNAL661916bb::gmx::ArrayRef<float const>, _INTERNAL661916bb::gmx::ArrayRef<float>, _INTERNAL661916bb::gmx::Array...Innermost0.910.660.465249.09012.512.9181.6502001
1018libgromacs_mpi.so.7 - kernel_outer.h:602-605 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.90.990.45523298.6999.0599.171112.4731142
2237libgromacs_mpi.so.7 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.790.740.4360.00012.51181.4801600
1498libgromacs_mpi.so.7 - kernel_prune.cpp:115-169 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Innermost0.780.420.39522154.8793.1894.031.061.331.41.2410111
1014libgromacs_mpi.so.7 - 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*)Outermost0.740.60.37523195.0677.3878.511.11.161.381.82NANANANANA
19726libgromacs_mpi.so.7 - lincs.cpp:276-287_INTERNAL661916bb::gmx::lincs_matrix_expand(_INTERNAL661916bb::gmx::Lincs const&, _INTERNAL661916bb::gmx::Task const&, _INTERNAL661916bb::gmx::ArrayRef<float const>, _INTERNAL661916bb::gmx::ArrayRef<float>, _INTERNAL661916bb::gmx::Array...InBetween0.720.60.365252.062528.692.371.031.431.88NANANANANA
1015libgromacs_mpi.so.7 - kernel_outer.h:624-624 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.630.50.32522817.201001001111.7920123
2250libgromacs_mpi.so.7 - atomdata.cpp:1207-1211 [...]L__ZN17_INTERNAL95fec57337nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1188__par_region0_2_60Innermost0.570.390.295234.43019.93116.631.5610.50.510
20506libgromacs_mpi.so.7 - update.cpp:1637-1641 [...]L__ZN3gmx6Update4Impl13finish_updateERK10t_inputrecbiNS_8ArrayRefIKtEEP7t_stateP13gmx_wallcycleb_1637__par_region0_2_160Single0.560.410.28520.00018.75115.331.6400200
23116libgromacs_mpi.so.7 - fft5d.cpp:947-949fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.550.370.28520.0033.3333.331.3313.61.5401020
22146libgromacs_mpi.so.7 - bonded.cpp:1151-1255 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNAL72b35b0f::(anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc co...Single0.510.40.2552452.0572.1468.851.511.221.82NANANANANA
20236libgromacs_mpi.so.7 - settle.cpp:423-649 [...]void _INTERNALa35aedc8::gmx::settleTemplate<_INTERNALa35aedc8::gmx::SimdFloat, _INTERNALa35aedc8::gmx::SimdFBool, 8, float const*, true, false>(_INTERNALa35aedc8::gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*...Single0.450.30.2352341.5096.5688.411.1211.081.5200160
23030libgromacs_mpi.so.7 - pme_spread.cpp:639-641_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.440.320.22525.23100501121.602000
5944libgromacs_mpi.so.7 - stl_algobase.h:695-695gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Innermost0.420.440.21520.001001001222.4401000
23005libgromacs_mpi.so.7 - pme_spread.cpp:172-174_INTERNALef3c2910::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.40.250.2522.81012.51181.3901013
20503libgromacs_mpi.so.7 - update.cpp:481-481 [...]std::enable_if<std::is_same<float [3], float [3]>::value||std::is_same<float [3], float const [3]>::value, void>::type _INTERNALf921b9f2::updateMDLeapfrogSimpleSimd<(StoreUpdatedVelocities)0, float [3]>(int, int, float, gmx::ArrayRe...Single0.380.270.1952188.7910098.28111.041.5905000
19735libgromacs_mpi.so.7 - lincs.cpp:798-828 [...]_INTERNAL661916bb::gmx::__regcall3__calc_dr_x_xp_simd(int, int, _INTERNAL661916bb::gmx::ArrayRef<_INTERNAL661916bb::gmx::AtomPair const>, float const (*) [3], float const (*) [3], float const*, float const*, float const*, float (*) [3], float*, floa...Single0.380.240.1952198.0991.9170.771.3311.191.41102390
2754libgromacs_mpi.so.7 - kernel_common.cpp:54-78 [...]void _INTERNALd02aa166::clearBufferFlagged<3>(nbnxn_atomdata_t const&, int, gmx::ArrayRef<float>)Outermost0.310.20.16520.00022.92116.481.43NANANANANA
22435libgromacs_mpi.so.7 - pairs.cpp:863-894 [...]void _INTERNAL251c4d10::do_pairs_simple<gmx::SimdFloat, 8, float const*>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float const*, gmx::ArrayRef<float>, float)Single0.290.210.1552379.3154.8842.911.5811.381.62NANANANANA
5825libgromacs_mpi.so.7 - threaded_force_buffer.cpp:209-211 [...]L__ZN17_INTERNALd56b7fc33gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_134Innermost0.280.330.145223.03012.512.8882.7501001
3305libgromacs_mpi.so.7 - pairlist_simd_4xm.h:136-195 [...]_INTERNALb629d8fd::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.280.160.1452231.4776.7159.011.091.151.471.333100.50
19719libgromacs_mpi.so.7 - lincs.cpp:1087-1089 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Innermost0.250.180.125291.50012.511.4210.221.6413010
2251libgromacs_mpi.so.7 - atomdata.cpp:1119-1221 [...]L__ZN17_INTERNAL95fec57337nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1188__par_region0_2_60InBetween0.230.310.124827.895059.381.1711.12.8204000
22155libgromacs_mpi.so.7 - bonded.cpp:2059-2126 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNAL72b35b0f::(anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc con...Single0.210.140.1152865.4232.8437.751.781.031.831.56NANANANANA
19730libgromacs_mpi.so.7 - lincs.cpp:919-931 [...]_INTERNAL661916bb::gmx::__regcall3__calc_dist_iter_simd(int, int, _INTERNAL661916bb::gmx::ArrayRef<_INTERNAL661916bb::gmx::AtomPair const>, float const (*) [3], float const*, float const*, float const*, float, float*, float*, bool*)Single0.210.180.1152193.1091.375.361.321.021.172110131
3281libgromacs_mpi.so.7 - pairlist.cpp:3407-3411void _INTERNALb629d8fd::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, ...Innermost0.20.130.152217.90012.51.121.4281.4400100
20303libgromacs_mpi.so.7 - sim_util.cpp:473-473 [...]L__ZN17_INTERNAL14e05f8917setupForceOutputsEP18ForceHelperBuffersN3gmx19ArrayRefWithPaddingINS2_11BasicVectorIfEEEERKNS2_22DomainLifetimeWorkloadERKNS2_12StepWorkloadEbP13gmx_wallcycle_473__par_region0_2_145Single0.180.130.09520.00012.511.5121.6301000
1027libgromacs_mpi.so.7 - kernel_outer.h:584-587 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.170.140.08523845.4499.2999.4111220172
1025libgromacs_mpi.so.7 - kernel_outer.h:602-605 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.170.20.08523398.4099.3899.461112.8631142
22430libgromacs_mpi.so.7 - pairs.cpp:125-824 [...]float _INTERNAL251c4d10::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>, gmx::ArrayRef<float>, gm...Single0.140.10.0752122.616.5716.461.511.268.441.67NANANANANA
2245libgromacs_mpi.so.7 - atomdata.cpp:1173-1179 [...]_INTERNAL95fec573::nbnxn_atomdata_add_nbat_f_to_f_part(Nbnxm::GridSet const&, nbnxn_atomdata_t const&, nbnxn_atomdata_output_t const&, int, int, float (*) [3])Single0.140.120.075251.02012.51.1118202010
2254libgromacs_mpi.so.7 - atomdata.cpp:1109-1221 [...]L__ZN17_INTERNAL95fec57337nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1188__par_region0_2_60Innermost0.140.610.072230.931001001114.0701001
5822libgromacs_mpi.so.7 - threaded_force_buffer.cpp:182-187 [...]L__ZN17_INTERNALd56b7fc33gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_134Innermost0.130.080.075224.465036.461.7114.661.332101.50
22218libgromacs_mpi.so.7 - bonded.cpp:129-2011 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNAL72b35b0f::(anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3],...Outermost0.130.10.075296.412.4314.811.151.126.861.67NANANANANA
3280libgromacs_mpi.so.7 - pairlist.cpp:2966-3474 [...]void _INTERNALb629d8fd::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, ...InBetween0.130.090.0752221.253.5715.481.771.547.491.5NANANANANA
5824libgromacs_mpi.so.7 - threaded_force_buffer.cpp:207-211 [...]L__ZN17_INTERNALd56b7fc33gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_134InBetween0.120.110.065224.96012.511.1882.2NANANANANA
1021libgromacs_mpi.so.7 - stl_iterator.h:806-887 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.120.130.06523510.0672.2772.361.121.11.392.6NANANANANA
22994libgromacs_mpi.so.7 - pme_spread.cpp:441-445L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.10.090.05522.45017.31117.51.810000
22373libgromacs_mpi.so.7 - manage_threading.cpp:365-367 [...]setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&)Innermost0.10.080.05520.00025114201001
1022libgromacs_mpi.so.7 - kernel_outer.h:624-624 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.090.090.05512697.431001001112.2520123
23106libgromacs_mpi.so.7 - fft5d.cpp:835-886 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.080.070.04500.00017.46117.312.33NANANANANA
1016libgromacs_mpi.so.7 - kernel_outer.h:618-621 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.080.070.04512790.6399.0799.191111.7531123
19718libgromacs_mpi.so.7 - lincs.cpp:1085-1089 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Outermost0.070.060.045272.91012.51.722.1582NANANANANA
19831libgromacs_mpi.so.7 - md_support.cpp:139-157 [...]L__ZN17_INTERNAL7742301e19calc_ke_part_normalEN3gmx8ArrayRefIKNS0_11BasicVectorIfEEEEPK9t_grpoptsPK9t_mdatomsP14gmx_ekindata_tP6t_nrnbb_113__par_region0_2_15Innermost0.070.050.0452309.471.7514.091.11.259.741.67NANANANANA
23026libgromacs_mpi.so.7 - pme_spread.cpp:585-641 [...]_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween0.070.090.03524.63012.51183NANANANANA
22910libgromacs_mpi.so.7 - pme_solve.cpp:234-238 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.070.050.03521800.401001001.12111.6723000
22209libgromacs_mpi.so.7 - bonded.cpp:445-1084 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNAL72b35b0f::(anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3]...Single0.070.070.0352128.176.4616.5811.797.162.3320160
3304libgromacs_mpi.so.7 - pairlist_simd_4xm.h:204-262 [...]_INTERNALb629d8fd::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.070.060.0452213.9478.0359.221.061.151.4723000.51
22906libgromacs_mpi.so.7 - pme_solve.cpp:555-561solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.060.050.03521796.7710070.83111.561.6702000
22904libgromacs_mpi.so.7 - pme_solve.cpp:98-561 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.060.050.03521387.1413.520.831.921.721.552.5NANANANANA
23029libgromacs_mpi.so.7 - pme_spread.cpp:639-641_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.060.170.03507.17012.51185.6702000
20235libgromacs_mpi.so.7 - settle.cpp:423-674 [...]void _INTERNALa35aedc8::gmx::settleTemplate<_INTERNALa35aedc8::gmx::SimdFloat, _INTERNALa35aedc8::gmx::SimdFBool, 8, float const*, true, true>(_INTERNALa35aedc8::gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*,...Single0.050.050.0352363.8899.2891.341.1811.062.5200180
23113libgromacs_mpi.so.7 - fft5d.cpp:899-949 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.050.040.02500.00014.42117.862NANANANANA
22997libgromacs_mpi.so.7 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.050.050.02510.0010010011.51.52.502000
4495libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]void _INTERNALd64f4cfb::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...InBetween0.050.050.03480.00022.191112.22.5NANANANANA
22993libgromacs_mpi.so.7 - pme_spread.cpp:438-990 [...]L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15InBetween0.050.070.03510.92014.73117.363.510000
20455libgromacs_mpi.so.7 - update.cpp:361-387 [...]_INTERNALf921b9f2::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>, bool, gmx::ArrayRef<unsigned short...Single0.050.050.0352136.63012.51.051.078.22.506010
18947libgromacs_mpi.so.7 - calcvir.cpp:61-81 [...]_Z8calc_viriPA3_KfS1_PA3_fbS1#omp_region_0Innermost0.040.050.0252239.75012.51182.51.50200
23000libgromacs_mpi.so.7 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.040.050.02450.00012.51182.502000
22996libgromacs_mpi.so.7 - pme_spread.cpp:188-199 [...]L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15InBetween0.040.040.02490.00017.5117.42NANANANANA
22932libgromacs_mpi.so.7 - pme_solve.cpp:457-470solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.040.02521505.4614.2917.861210.67217000
22912libgromacs_mpi.so.7 - pme_solve.cpp:534-543solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.040.02521391.64100100111203000
3315libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]_INTERNALb629d8fd::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, nbnxn_ci_t const&, gmx::ListOfLists<int> const&)InBetween0.030.050.0252286.63013.16117.845NANANANANA
22933libgromacs_mpi.so.7 - pme_solve.cpp:441-454solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.030.030.0252736.6315.7918.421210.67317000
20301libgromacs_mpi.so.7 - sim_util.cpp:473-473 [...]L__ZN17_INTERNAL14e05f8917setupForceOutputsEP18ForceHelperBuffersN3gmx19ArrayRefWithPaddingINS2_11BasicVectorIfEEEERKNS2_22DomainLifetimeWorkloadERKNS2_12StepWorkloadEbP13gmx_wallcycle_473__par_region4_2_147Single0.030.040.01440.00012.511.512201000
5919libgromacs_mpi.so.7 - threaded_force_buffer.cpp:122-122 [...]gmx::ThreadForceBuffer<float [4]>::resizeBufferAndClearMask(int)Single0.030.050.01400.0002511.56501000
19838libgromacs_mpi.so.7 - mdatoms.cpp:328-497 [...]atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*)InBetween0.030.030.01492.2519.8322.631.62.326.923NANANANANA
22717libgromacs_mpi.so.7 - pme_grid.cpp:537-539unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.030.050.02480.00012.51182.502000
2236libgromacs_mpi.so.7 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.030.040.02350.00012.5118201200
22995libgromacs_mpi.so.7 - pme_spread.cpp:441-445L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.030.030.01494.75015.63117.11310000
22716libgromacs_mpi.so.7 - pme_grid.cpp:496-539 [...]unwrap_periodic_pmegrid(gmx_pme_t*, float*)InBetween0.030.040.02460.00013.16117.692NANANANANA
3453libgromacs_mpi.so.7 - pairlist.cpp:3624-3626 [...]void _INTERNALb629d8fd::copySelectedListRange<false>(nbnxn_ci_t const*, NbnxnPairlistCpu const*, NbnxnPairlistCpu*, std::array<unsigned long, 2ul>*, int, int, int)InBetween0.030.050.02430.00022.12116.572.5NANANANANA
22916libgromacs_mpi.so.7 - pme_solve.cpp:522-531solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.030.040.02521654.02100100111203000
3282libgromacs_mpi.so.7 - pairlist.cpp:3392-3396void _INTERNALb629d8fd::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, ...Innermost0.030.030.0252186.63012.51.121.428300100
22920libgromacs_mpi.so.7 - pme_solve.cpp:499-511solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.030.0152632.1310091.25111.12326000
20295libgromacs_mpi.so.7 - sim_util.cpp:150-150 [...]_INTERNAL14e05f89::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...Single0.020.040.015237.13012.5118402000
22156libgromacs_mpi.so.7 - bonded.cpp:2179-2256 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNAL72b35b0f::(anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc co...Single0.020.060.0147889.5127.7235.751.881.062.426NANANANANA
4523libgromacs_mpi.so.7 - localtopology.cpp:416-576 [...]int _INTERNALd64f4cfb::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...Outermost0.020.040.01380.003.1519.714.1919.314NANANANANA
18872libgromacs_mpi.so.7 - calc_verletbuf.cpp:530-721 [...]_INTERNALcfff3329::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, float)Innermost0.020.440.011146.007.0518.2612.284.831NANANANANA
23094libgromacs_mpi.so.7 - fft5d.cpp:786-1420 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Outermost0.020.030.015250.50016.281111.093NANANANANA
19716libgromacs_mpi.so.7 - lincs.cpp:1155-1155 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Innermost0.020.020.015250.8810010011.21.2204000
2248libgromacs_mpi.so.7 - atomdata.cpp:1053-1221 [...]L__ZN17_INTERNAL95fec57337nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1188__par_region0_2_60InBetween0.020.030.015247.88521.093.1111.73NANANANANA
3303libgromacs_mpi.so.7 - pairlist_simd_4xm.h:268-273 [...]_INTERNALb629d8fd::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.020.030.0152240.885.5618.75116.813NANANANANA
3294libgromacs_mpi.so.7 - pairlist.cpp:1981-1985_INTERNALb629d8fd::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.020.030.0152209.13012.51183010.7500
5823libgromacs_mpi.so.7 - threaded_force_buffer.cpp:200-200 [...]L__ZN17_INTERNALd56b7fc33gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_134Innermost0.020.060.014917.38012.5118600400
3447libgromacs_mpi.so.7 - pairlist.cpp:3624-3635 [...]void _INTERNALb629d8fd::copySelectedListRange<true>(nbnxn_ci_t const*, NbnxnPairlistCpu const*, NbnxnPairlistCpu*, std::array<unsigned long, 2ul>*, int, int, int)InBetween0.010.020.01290.00022.16116.472NANANANANA
2223libgromacs_mpi.so.7 - atomdata.cpp:1006-1011 [...]L__Z31nbnxn_atomdata_copy_x_to_nbat_xRKN5Nbnxm7GridSetEN3gmx12AtomLocalityEPA3_KfP16nbnxn_atomdata_t_993__par_region0_2_54Innermost0.010.010230.00015117.43142100
22359libgromacs_mpi.so.7 - listed_forces.cpp:419-445 [...]_INTERNAL115a3b1f::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>, t_mdato...Innermost0.010.010.0152135.0010.8125.423.811.365.140NANANANANA
4530libgromacs_mpi.so.7 - localtopology.cpp:505-513 [...]int _INTERNALd64f4cfb::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...InBetween0.010.020.01320.00012.511820.672020
22219libgromacs_mpi.so.7 - bonded.cpp:1914-2008 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNAL72b35b0f::(anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3],...Innermost0.010.010500.007.8417.41.111.187.11031010
19760libgromacs_mpi.so.7 - lincs.cpp:1936-1962 [...]_INTERNAL661916bb::gmx::set_matrix_indices(_INTERNAL661916bb::gmx::Lincs*, _INTERNAL661916bb::gmx::Task const&, _INTERNAL661916bb::gmx::ListOfLists<int> const&, bool)Outermost0.010.010210.00022.09116.911NANANANANA
3278libgromacs_mpi.so.7 - pairlist.cpp:1954-3507 [...]void _INTERNALb629d8fd::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, ...InBetween0.010.010520.001.6917.373.581.786.870NANANANANA
22998libgromacs_mpi.so.7 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.010.020200.00100100111202000
22380libgromacs_mpi.so.7 - manage_threading.cpp:127-170 [...]_INTERNALf6247ebc::divide_bondeds_over_threads(bonded_threading_t*, bool, InteractionDefinitions const&)InBetween0.010.16010.00012.51181NANANANANA
4723libgromacs_mpi.so.7 - stl_algobase.h:322-324 [...]void _INTERNAL86d71067::orderVector<gmx::BasicVector<float> >(gmx::ArrayRef<gmx_cgsort const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> >)Single0.010.16010.00012.5118102000
2575libgromacs_mpi.so.7 - grid.cpp:1462-1466 [...]Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef<Nbnxm::GridWork>, gmx::Range<int>, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, nbnxn_atomdata_t*)Single0.010.18010.00012.5118111230
19714libgromacs_mpi.so.7 - lincs.cpp:1193-1195 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Single0.010.010260.002526.561.051.176.29002000
5936libgromacs_mpi.so.7 - threaded_force_buffer.cpp:133-135 [...]gmx::ThreadForceBuffer<float [4]>::processMask()Single0.010.040200.006.0624.242.8616.114NANANANANA
3313libgromacs_mpi.so.7 - pairlist.cpp:3008-3008 [...]_INTERNALb629d8fd::setBufferFlags(NbnxnPairlistCpu const&, int, int, std::array<unsigned long, 2ul>*, int)Single0.010.010520.0002511.56001100
19710libgromacs_mpi.so.7 - lincs.cpp:1215-1223 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Single0.010.020.0152136.5041411.178.31222100
22999libgromacs_mpi.so.7 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.010.020.01350.00012.5118202000
23017libgromacs_mpi.so.7 - pme_spread.cpp:523-702 [...]_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween0.010.010260.00014.3117.480NANANANANA
22923libgromacs_mpi.so.7 - pme_solve.cpp:486-496solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020520.0010080.43111.3003000
3498libgromacs_mpi.so.7 - 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>...Single0.010.030.01380.00025114301000
4886libgromacs_mpi.so.7 - redistribute.cpp:349-421 [...]_INTERNAL719fd497::calc_cg_move(_IO_FILE*, long, gmx_domdec_t*, t_state*, int const*, float (*) [3], float const*, float const*, MoveLimits const&, int, int, gmx::ArrayRef<int>)InBetween0.010.010220.002.0213.791.331.188.711NANANANANA
19746libgromacs_mpi.so.7 - lincs.cpp:1652-1658 [...]_INTERNAL661916bb::gmx::lincs_thread_setup(_INTERNAL661916bb::gmx::Lincs*, int)Innermost0.010.020270.00021.67117.052NANANANANA
23105libgromacs_mpi.so.7 - fft5d.cpp:835-886 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.020210.00014.71117.362NANANANANA
19739libgromacs_mpi.so.7 - lincs.cpp:1255-1324 [...]_INTERNAL661916bb::gmx::set_lincs_matrix_task(_INTERNAL661916bb::gmx::Lincs*, _INTERNAL661916bb::gmx::Task*, _INTERNAL661916bb::gmx::ArrayRef<float const>, int*, int*)InBetween0.010.010420.004.7615.483.331.887.50NANANANANA
20447libgromacs_mpi.so.7 - update.cpp:932-1813 [...]gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef<ParticleType const>, gmx::ArrayRef<float const>, gmx::ArrayRef<float const [3]>, t_state*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> co...InBetween0.010.020240.0029.7528.52.991.595.470NANANANANA
5821libgromacs_mpi.so.7 - threaded_force_buffer.cpp:171-211 [...]L__ZN17_INTERNALd56b7fc33gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_134Outermost0.010.020420.00018.42116.80NANANANANA
4264libgromacs_mpi.so.7 - domdec_constraints.cpp:254-264 [...]_INTERNALcd96ede4::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&...InBetween0.010.020260.00014.77117.362NANANANANA
2625libgromacs_mpi.so.7 - grid.cpp:415-420_INTERNALbed727ba::Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>)Single0.010.020290.00012.51182010.250.50
3293libgromacs_mpi.so.7 - pairlist.cpp:1991-1995_INTERNALb629d8fd::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.010.010520.00012.51180010.7500
4275libgromacs_mpi.so.7 - domdec_constraints.cpp:314-375 [...]_INTERNALcd96ede4::atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::ListOfLists<int> const>, int, InteractionList*, std::vector<int, std::allocator<int> >*)Outermost0.010.11010.00018.98116.741NANANANANA
4276libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]_INTERNALcd96ede4::atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::ListOfLists<int> const>, int, InteractionList*, std::vector<int, std::allocator<int> >*)InBetween0.010.2010.0010.7425.024.1718.031NANANANANA
19715libgromacs_mpi.so.7 - lincs.cpp:1123-1173 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Outermost0.010.020320.0012.2824.015.7716.050NANANANANA
1023libgromacs_mpi.so.7 - kernel_outer.h:618-621 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.020.01501784.0299.3499.42111031123
19725libgromacs_mpi.so.7 - lincs.cpp:270-287 [...]_INTERNAL661916bb::gmx::lincs_matrix_expand(_INTERNAL661916bb::gmx::Lincs const&, _INTERNAL661916bb::gmx::Task const&, _INTERNAL661916bb::gmx::ArrayRef<float const>, _INTERNAL661916bb::gmx::ArrayRef<float>, _INTERNAL661916bb::gmx::Array...Outermost0.010.020390.002527.66414.920NANANANANA
4724libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]void _INTERNAL86d71067::orderVector<gmx::BasicVector<float> >(gmx::ArrayRef<gmx_cgsort const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> >)Single0.010.17010.00017.5117.2101110
23108libgromacs_mpi.so.7 - fft5d.cpp:884-886fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.010.020.01300.00025114200020
5969libgromacs_mpi.so.7 - threaded_force_buffer.cpp:278-280 [...]gmx::ThreadedForceBuffer<float [4]>::setupReduction()Innermost0.010.290.0110.0033.3333.332.6713.2121003
1497libgromacs_mpi.so.7 - kernel_prune.cpp:76-176 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Outermost0.010.020520.0039.9948.861.2311.49011.53.500
3459libgromacs_mpi.so.7 - pairlist.cpp:3543-3546 [...]_INTERNALb629d8fd::reduce_buffer_flags(gmx::ArrayRef<PairsearchWork>, int, gmx::ArrayRef<std::array<unsigned long, 2ul> >)Innermost0.010.17010.00025114102000
3314libgromacs_mpi.so.7 - pairlist.cpp:607-1420 [...]_INTERNALb629d8fd::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, nbnxn_ci_t const&, gmx::ListOfLists<int> const&)Outermost0.010.020.0152195.38018.06117.20NANANANANA
2614libgromacs_mpi.so.7 - grid.cpp:823-834_INTERNALbed727ba::Nbnxm::sort_cluster_on_flag(int, int, int, gmx::ArrayRef<long const>, gmx::ArrayRef<int>, int*)Innermost0.010.020130.00015.48117.24202001
22159libgromacs_mpi.so.7 - bonded.cpp:1822-2327 [...]float _INTERNAL72b35b0f::(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*...Single0.010.040410.003.9516.591.221.336.87421130
22220libgromacs_mpi.so.7 - bonded.cpp:129-3032 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNAL72b35b0f::(anonymous namespace)::rbdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3]...Single0.010.050.013588.755.2215.211.141.116.835NANANANANA
2636libgromacs_mpi.so.7 - grid.cpp:1241-1311 [...]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>)Single0.010.010390.00014.712.472.487.450NANANANANA
4493libgromacs_mpi.so.7 - localtopology.cpp:731-787 [...]void _INTERNALd64f4cfb::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...InBetween0.010.020.01290.00020.83117.172NANANANANA
4263libgromacs_mpi.so.7 - domdec_constraints.cpp:234-282 [...]_INTERNALcd96ede4::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&...Outermost0.010.030.01350.008.3324.31116.23NANANANANA
5943libgromacs_mpi.so.7 - stl_algobase.h:684-685gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.010.010280.00012.511.512101000
3316libgromacs_mpi.so.7 - pairlist.cpp:607-1332 [...]_INTERNALb629d8fd::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, nbnxn_ci_t const&, gmx::ListOfLists<int> const&)Innermost0.010.020.0152225.38012.5118200010
22686libgromacs_mpi.so.7 - pme_grid.cpp:395-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Innermost0.010.020.01446.38017.19117.2210000
3279libgromacs_mpi.so.7 - pairlist.cpp:2966-3474 [...]void _INTERNALb629d8fd::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, ...InBetween0.010.020520.005.8815.071.412.1980NANANANANA
19717libgromacs_mpi.so.7 - lincs.cpp:1098-1098 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Single0.010.010520.00100100111003000
3291libgromacs_mpi.so.7 - pairlist.cpp:1998-2000_INTERNALb629d8fd::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.010.010520.00012.5118002000
19774libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]_INTERNAL661916bb::gmx::set_matrix_indices(_INTERNAL661916bb::gmx::Lincs*, _INTERNAL661916bb::gmx::Task const&, _INTERNAL661916bb::gmx::ListOfLists<int> const&, bool)Innermost0.010.010.01330.00017.71117.11101.5001
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