OV - Stability Loops

Loop ID	Source Location	Source Function	Level	Coverage (%)	min (Coverage) (%)	avg (Coverage) (%)	med (Coverage) (%)	max (Coverage) (%)	Max Time Over Threads (s)	min (Max Time Over Threads) (s)	avg (Max Time Over Threads) (s)	med (Max Time Over Threads) (s)	max (Max Time Over Threads) (s)	Time w.r.t. Wall Time (s)	min (Time w.r.t. Wall Time) (s)	avg (Time w.r.t. Wall Time) (s)	med (Time w.r.t. Wall Time) (s)	max (Time w.r.t. Wall Time) (s)	Run Count
1064	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-399,kernel_inner.h:201-330,kernel_outer.h:547-547,impl_x86_avx_512_util_float.h:97-371	nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	18.476644515991	18.029262542725	18.46	18.478958129883	18.650573730469	12.740002632141	12.695004463196	12.96	12.96000289917	13.444996833801	10.095666885376	9.8999843597412	10.09	10.087736129761	10.184224128723	31
1062	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-399,kernel_inner.h:201-330,kernel_outer.h:565-565,impl_x86_avx_512_util_float.h:97-371	nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	6.9710931777954	6.838623046875	6.92	6.9230155944824	7.0072555541992	9.4249992370605	8.9550008773804	9.40	9.4149990081787	9.9000005722046	3.8090159893036	3.7363519668579	3.78	3.7819797992706	3.8611857891083	31
15455	libgromacs_mpi.so.7 - fft5d.cpp:884-886	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	Innermost	5.6120228767395	5.4902114868164	5.67	5.6586446762085	5.9696269035339	3.6549994945526	3.5399997234344	3.71	3.6900000572205	4.0199999809265	3.0664176940918	3.0025124549866	3.10	3.0864777565002	3.2886760234833	31
15354	libgromacs_mpi.so.7 - pme_spread.cpp:635-641	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted]	InBetween	4.2627153396606	4.1555905342102	4.29	4.2944416999817	4.342782497406	2.5600001811981	2.4800004959106	2.59	2.5849988460541	2.7250003814697	2.3291540145874	2.298620223999	2.34	2.3467216491699	2.3681125640869	31
15113	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:78-288,impl_x86_avx_512_simd_float.h:58-353,iterator_interface.hpp:305-305,vectypes.h:102-102,pme_gather.cpp:94-348,impl_x86_avx_512_util_float.h:480-493,stl_vector.h:1145-1145	gather_f_bsplines(gmx_pme_t const, float const, bool, PmeAtomComm const, splinedata_t const, float)	Outermost	3.8470561504364	3.7434983253479	3.81	3.8192241191864	3.8716948032379	2.6200006008148	2.5450000762939	2.67	2.6499993801117	2.7850005626678	2.1020374298096	2.0562605857849	2.09	2.0877723693848	2.1120300292969	31
1071	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-399,kernel_inner.h:201-330,kernel_outer.h:547-547,impl_x86_avx_512_util_float.h:97-371	nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	2.7389349937439	2.7049360275269	2.74	2.741868019104	2.7820732593536	1.940000295639	1.8999989032745	1.96	1.9599990844727	2.0300004482269	1.4965581893921	1.4794366359711	1.50	1.4967401027679	1.5210998058319	31
13345	libgromacs_mpi.so.7 - arrayref.h:82-82,lincs.cpp:270-287	gmx::lincs_matrix_expand(gmx::Lincs const&, gmx::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)	InBetween	2.5979108810425	2.5542666912079	2.60	2.6044661998749	2.6460931301117	1.8099999427795	1.7099999189377	1.81	1.8050000667572	1.91000020504	1.4195024967194	1.4018666744232	1.42	1.4234275817871	1.448077917099	31
15382	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:56-267,iterator_interface.hpp:305-305,pme_simd4.h:61-148,pme_spread.cpp:358-400,stl_vector.h:1126-1145	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.11]	InBetween	1.7528532743454	1.6909155845642	1.74	1.7448809146881	1.7787672281265	1.3000003099442	1.1799994707108	1.25	1.2449998855591	1.3100000619888	0.95776164531708	0.92434567213058	0.95	0.95405203104019	0.96881508827209	31
15448	libgromacs_mpi.so.7 - fft5d.cpp:947-949	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	Innermost	1.6951780319214	1.61954164505	1.69	1.6863745450974	1.7297413349152	1.039999961853	1.0199999809265	1.06	1.0449999570847	1.1200000047684	0.92624789476395	0.9032284617424	0.92	0.92039924860001	0.94609600305557	31
1757	libgromacs_mpi.so.7 - bitmask.h:162-162,kernel_common.cpp:56-76	clearForceBuffer(nbnxn_atomdata_t*, int)	Single	1.5346279144287	1.3855084180832	1.52	1.5391193628311	1.6217405796051	1.2649997472763	1.0950000286102	1.21	1.210000038147	1.3700001239777	0.83852303028107	0.75580412149429	0.83	0.83852303028107	0.8874996304512	31
15388	libgromacs_mpi.so.7 - pme_spread.cpp:277-975	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.11]	InBetween	1.4057177305222	1.3797490596771	1.43	1.4278466701508	1.4904699325562	1.0250002145767	0.98000037670135	1.05	1.0450001955032	1.1499997377396	0.76808631420135	0.75266045331955	0.78	0.77958637475967	0.81574678421021	31
1069	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-399,kernel_inner.h:201-330,kernel_outer.h:565-565,impl_x86_avx_512_util_float.h:97-371	nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	1.0667182207108	1.0394287109375	1.06	1.0647472143173	1.0986802577972	1.5100001096725	1.3749992847443	1.46	1.4599994421005	1.6050003767014	0.58285647630692	0.56765305995941	0.58	0.58017420768738	0.59997940063477	31
1065	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:71-462,kernel_inner.h:201-255,kernel_outer.h:541-541,impl_x86_avx_512_util_float.h:96-371,stl_vector.h:1145-1145	nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	0.92551386356354	0.89829516410828	0.92	0.92512577772141	0.95019233226776	0.7399999499321	0.68999963998795	0.72	0.72000014781952	0.77000039815903	0.50570213794708	0.491329818964	0.50	0.50525110960007	0.51917576789856	31
15374	libgromacs_mpi.so.7 - pme_spread.cpp:441-447	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.11]	InBetween	0.86187219619751	0.71717995405197	0.81	0.84285187721252	0.89781963825226	0.5799999833107	0.5349999666214	0.59	0.60500001907349	0.64999997615814	0.47092825174332	0.39413183927536	0.44	0.45971447229385	0.48900225758553	31
13350	libgromacs_mpi.so.7 - arrayref.h:82-82,lincs.cpp:417-432,vectypes.h:122-122	gmx::lincs_update_atoms_ind(gmx::ArrayRef, gmx::ArrayRef, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])	Single	0.80907869338989	0.79875385761261	0.81	0.81054776906967	0.84084063768387	0.80499994754791	0.71000003814697	0.84	0.84999984502792	0.94500011205673	0.44208180904388	0.43572556972504	0.44	0.44262132048607	0.45704391598701	31
15406	libgromacs_mpi.so.7 - iterator_interface.hpp:305-305,pme_spread.cpp:104-145	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.18]	Innermost	0.80708992481232	0.75594890117645	0.80	0.80526083707809	0.83320486545563	0.6149999499321	0.5149998664856	0.56	0.55500000715256	0.6149999499321	0.44099515676498	0.41429379582405	0.44	0.44051623344421	0.45369639992714	31
13583	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-452,settle.cpp:423-423,impl_x86_avx_512_util_float.h:114-153,stl_vector.h:1263-1263	gmx::csettle(gmx::SettleData const&, int, int, t_pbc const, gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float, gmx::ArrayRefWithPadding >, bool, float () [3], bool*)	Single	0.77906608581543	0.74458390474319	0.78	0.7766307592392	0.80491083860397	0.60500007867813	0.55000001192093	0.61	0.60500007867813	0.71500027179718	0.42568290233612	0.40783831477165	0.43	0.42543309926987	0.44104465842247	31
1063	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:71-462,kernel_inner.h:201-255,kernel_outer.h:559-559,impl_x86_avx_512_util_float.h:96-371,stl_vector.h:1145-1145	nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	0.73458921909332	0.67654860019684	0.72	0.71845072507858	0.74675714969635	1.0299997329712	0.88999950885773	0.98	0.98999983072281	1.0800004005432	0.40138065814972	0.37149724364281	0.39	0.39231306314468	0.4060919880867	31
15276	libgromacs_mpi.so.7 - pme_solve.cpp:555-561	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.71452039480209	0.66483092308044	0.70	0.69783920049667	0.72394847869873	0.49499994516373	0.43499997258186	0.48	0.47999995946884	0.54000002145767	0.39041504263878	0.37078031897545	0.38	0.38167884945869	0.39411556720734	31
1060	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-399,kernel_inner.h:201-330,kernel_outer.h:581-581,impl_x86_avx_512_util_float.h:97-371	nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	0.61688858270645	0.60348737239838	0.62	0.61945688724518	0.6429323554039	0.56999999284744	0.52499997615814	0.58	0.57499992847443	0.67499995231628	0.33706885576248	0.33140134811401	0.34	0.33837854862213	0.35017654299736	31
1059	libgromacs_mpi.so.7 - stl_iterator.h:1111-1244,impl_x86_avx_512_simd_float.h:58-462,kernel_inner.h:201-330,kernel_outer.h:333-595,impl_x86_avx_512_util_float.h:96-475,stl_vector.h:1145-1145	nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Outermost	0.59681987762451	0.56821471452713	0.59	0.59184914827347	0.61288863420486	0.59000015258789	0.52499979734421	0.59	0.59000039100647	0.69499969482422	0.32610327005386	0.31134885549545	0.32	0.32306498289108	0.33469298481941	31
14751	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-452,bonded.cpp:1151-1170,impl_x86_avx_512_util_float.h:69-292	std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float, float, gmx::ArrayRef, t_fcdata, t_disresdata, t_oriresdata, int*)	Single	0.5662647485733	0.54403305053711	0.58	0.57580906152725	0.60082584619522	0.48000040650368	0.4649997651577	0.53	0.5249999165535	0.61500012874603	0.30940791964531	0.3034106194973	0.31	0.31404784321785	0.32820308208466	31
15375	libgromacs_mpi.so.7 - pme_spread.cpp:445-447	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.11]	Innermost	0.56047904491425	0.51464515924454	0.59	0.54395169019699	0.70359152555466	0.4549999833107	0.38499996066093	0.46	0.44500002264977	0.5450000166893	0.30624660849571	0.28074166178703	0.32	0.29702714085579	0.3838814496994	31
14760	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:176-502,bonded.cpp:2066-2126,impl_x86_avx_512_util_float.h:114-114	std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float, float, gmx::ArrayRef, t_fcdata, t_disresdata, t_oriresdata, int*)	Single	0.56029832363129	0.54527103900909	0.57	0.57286310195923	0.58433413505554	0.39500024914742	0.37500002980232	0.42	0.41999968886375	0.44000017642975	0.30614787340164	0.30242794752121	0.31	0.31198027729988	0.32006311416626	31
1543	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-394,kernel_prune.cpp:109-149,impl_x86_avx_512_util_float.h:371-371	nbnxn_kernel_prune_2xnn(NbnxnPairlistCpu, nbnxn_atomdata_t const, gmx::ArrayRef const>, float)	Innermost	0.53950625658035	0.52668446302414	0.54	0.5400664806366	0.56379276514053	0.36000001430511	0.3400000333786	0.38	0.37499994039536	0.42999991774559	0.29478704929352	0.28628244996071	0.30	0.29571777582169	0.30659461021423	31
13719	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-203,update.cpp:481-481,impl_x86_avx_512_util_float.h:317-321	gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, t_state, gmx::ArrayRefWithPadding const> const&, t_fcdata, gmx_ekindata_t const, float const () [3], int, t_commrec const*, bool) [clone .extracted]	Single	0.48110795021057	0.44124159216881	0.48	0.47555407881737	0.51878082752228	0.34499996900558	0.30999997258186	0.35	0.34499999880791	0.39999994635582	0.26287811994553	0.240677729249	0.26	0.26062488555908	0.2835935652256	31
1623	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-182,atomdata.cpp:1122-1124	nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]	Innermost	0.43265369534492	0.4187451004982	0.45	0.453483492136	0.48650592565536	0.52500003576279	0.39499998092651	0.46	0.46500000357628	0.52500003576279	0.23640263080597	0.23068729043007	0.25	0.24803645908833	0.26729506254196	31
3185	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:129-201,impl_x86_avx_512_simd_float.h:104-394,pairlist.cpp:216-216,arrayref.h:82-82,pairlist_simd_2xmm.h:130-174,impl_x86_avx_512_util_float.h:371-371	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.38148728013039	0.37311980128288	0.39	0.38556295633316	0.40301036834717	0.26999998092651	0.25000002980232	0.28	0.27499997615814	0.31500002741814	0.20844523608685	0.20367887616158	0.21	0.21094910800457	0.21931952238083	31
14979	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-452,arrayref.h:82-82,pairs.cpp:863-884,impl_x86_avx_512_util_float.h:69-292	void do_pairs_simple(int, int const, t_iparams const, float const () [3], float () [4], float const*, gmx::ArrayRef, float)	Single	0.37298968434334	0.35638040304184	0.38	0.37833288311958	0.39765518903732	0.26999992132187	0.24499994516373	0.28	0.27999997138977	0.31499990820885	0.20380212366581	0.19870355725288	0.21	0.20664083957672	0.21853451430798	31
4536	libgromacs_mpi.so.7 - stl_iterator.h:1244-1244,threaded_force_buffer.cpp:78-78,stl_algobase.h:931-931	gmx::ThreadForceBuffer::clearForcesAndEnergies()	Single	0.37208572030067	0.34418174624443	0.36	0.35188207030296	0.37496995925903	0.39000004529953	0.30000001192093	0.37	0.38000014424324	0.42000007629395	0.20330820977688	0.18756097555161	0.19	0.1938236951828	0.20520280301571	31
1626	libgromacs_mpi.so.7 - atomdata.cpp:1207-1211,bitmask.h:154-154,stl_vector.h:1258-1258	nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]	Innermost	0.35635617375374	0.34668362140656	0.39	0.38596105575562	0.42649096250534	0.26999998092651	0.25499996542931	0.30	0.29499995708466	0.34500008821487	0.19471354782581	0.19098851084709	0.21	0.21083249151707	0.2329028993845	31
13734	libgromacs_mpi.so.7 - iterator_interface.hpp:305-305,update.cpp:1637-1641	gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef, t_state, gmx_wallcycle, bool) [clone .extracted]	Single	0.3294170498848	0.30690848827362	0.32	0.32181051373482	0.33640947937965	0.30499997735023	0.22499997913837	0.26	0.25499999523163	0.30499997735023	0.17999398708344	0.16795606911182	0.18	0.17607681453228	0.18372774124146	31
3180	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:129-201,impl_x86_avx_512_simd_float.h:104-394,grid.h:239-251,functions.h:321-321,unique_ptr.h:199-199,pairlist.cpp:152-3996,arrayref.h:78-82,new_allocator.h:187-187,bitmask.h:142-142,pairlist_simd_2xmm.h:130-242,impl_x86_avx_512_util_float.h:371-371,stl_algobase.h:931-931,stl_vector.h:990-1289	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	InBetween	0.3227274119854	0.29394754767418	0.31	0.31216594576836	0.33218601346016	0.23999993503094	0.20999997854233	0.23	0.22999994456768	0.28999999165535	0.17633874714375	0.16393637657166	0.17	0.1704126149416	0.18159079551697	31
13337	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-452,lincs.cpp:798-810,impl_x86_avx_512_util_float.h:114-153	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Single	0.31350666284561	0.28818678855896	0.31	0.31036040186882	0.33227729797363	0.25499996542931	0.21999996900558	0.27	0.26500001549721	0.30499991774559	0.17130051553249	0.15720741450787	0.17	0.16985654830933	0.18260557949543	31
1554	libgromacs_mpi.so.7 - atomdata.cpp:226-233	copy_rvec_to_nbat_real(int const, int, int, float const () [3], int, float*, int)	Single	0.28385552763939	0.26753443479538	0.29	0.28832378983498	0.31836098432541	0.3850000500679	0.30500000715256	0.37	0.36500003933907	0.4200000166893	0.15509909391403	0.14592817425728	0.16	0.15801431238651	0.17538551986217	31
87	gmx_mpi -	__intel_avx_rep_memcpy	Single	0.23811319470406	0.20480826497078	0.23	0.23227587342262	0.25193127989769	0.19499997794628	0.15999999642372	0.19	0.18999996781349	0.21499998867512	0.13010542094707	0.11422284692526	0.13	0.12680651247501	0.13833710551262	31
1624	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-182,atomdata.cpp:1122-1124	nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]	Innermost	0.21659804880619	0.2002304494381	0.22	0.21956734359264	0.24707953631878	0.30999994277954	0.25499999523163	0.31	0.30999994277954	0.37000000476837	0.11834950000048	0.11030723899603	0.12	0.11993938684464	0.13567297160625	31
15399	libgromacs_mpi.so.7 - pme_spread.cpp:172-174	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.18]	Innermost	0.19291327893734	0.18113176524639	0.19	0.19275829195976	0.2072716653347	0.15500000119209	0.14000000059605	0.16	0.1599999666214	0.21999999880791	0.10540810227394	0.099460624158382	0.11	0.10540810227394	0.11320000141859	31
3191	libgromacs_mpi.so.7 - pairlist.cpp:3407-3409	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.18477728962898	0.17593842744827	0.19	0.19252979755402	0.19909307360649	0.13999998569489	0.13999997079372	0.15	0.15499998629093	0.17499998211861	0.10096258670092	0.096027947962284	0.10	0.10506827384233	0.1086763292551	31
13336	libgromacs_mpi.so.7 - arrayref.h:82-82,lincs.cpp:1087-1089,vectypes.h:122-179	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Innermost	0.18351168930531	0.15792569518089	0.19	0.18729218840599	0.1960463821888	0.18999998271465	0.15499998629093	0.18	0.18499998748302	0.21500000357628	0.10027106851339	0.087001495063305	0.10	0.10215958207846	0.10765033960342	31
1616	libgromacs_mpi.so.7 - atomdata.cpp:1173-1179,atomdata.h:102-102	reduceForces(nbnxn_atomdata_t, gmx::AtomLocality, Nbnxm::GridSet const&, float () [3]) [clone .extracted]	Innermost	0.17881090939045	0.16091452538967	0.18	0.17674772441387	0.20240494608879	0.15999999642372	0.13499999046326	0.16	0.15499997138977	0.18499998748302	0.097702547907829	0.087642952799797	0.10	0.096999354660511	0.11076738685369	31
13330	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-452,lincs.cpp:919-931,impl_x86_avx_512_util_float.h:114-114	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Innermost	0.16597411036491	0.15546324849129	0.17	0.16746442019939	0.17493782937527	0.1599999666214	0.12999999523163	0.17	0.1700000166893	0.20999993383884	0.09068851172924	0.086368076503277	0.09	0.091390363872051	0.09573495388031	31
4478	libgromacs_mpi.so.7 - vec.h:141-147,threaded_force_buffer.cpp:209-211	void gmx::(anonymous namespace)::reduceThreadForceBuffers(gmx::ArrayRef >, gmx::ArrayRef, std::default_delete > > >, gmx::ArrayRef const>, gmx::ArrayRef) [clone .extracted]	Innermost	0.15060614049435	0.13297672569752	0.15	0.15011823177338	0.16576464474201	0.15500000119209	0.12999999523163	0.16	0.15999998152256	0.20499999821186	0.082291424274445	0.072426483035088	0.08	0.081986047327518	0.090491570532322	31
15274	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-502,pme_solve.cpp:234-561	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Outermost	0.12185899913311	0.11478459089994	0.12	0.12225349992514	0.12817716598511	0.10499998182058	0.095000013709068	0.11	0.10999996215105	0.12999998033047	0.066583938896656	0.063138499855995	0.07	0.066887862980366	0.069948770105839	31
15454	libgromacs_mpi.so.7 - fft5d.cpp:884-886	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	Innermost	0.12113580107689	0.11032626032829	0.12	0.12093645334244	0.12981800734997	0.18999998271465	0.1499999910593	0.18	0.17499998211861	0.21499997377396	0.066188782453537	0.060266084969044	0.07	0.066013768315315	0.072400309145451	31
1072	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:71-462,kernel_inner.h:201-255,kernel_outer.h:541-541,impl_x86_avx_512_util_float.h:96-371,stl_vector.h:1145-1145	nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	0.11788139492273	0.10588131844997	0.12	0.11668957024813	0.12613317370415	0.11999997496605	0.094999983906746	0.11	0.11499996483326	0.13999997079372	0.064410574734211	0.05779605358839	0.06	0.063740842044353	0.068856596946716	31
15190	libgromacs_mpi.so.7 - pme_grid.cpp:537-539	unwrap_periodic_pmegrid(gmx_pme_t, float) [clone .extracted]	Innermost	0.10974541306496	0.09429094940424	0.11	0.1117056235671	0.12674063444138	0.10999999195337	0.08500000089407	0.11	0.10500000417233	0.13999998569489	0.059965059161186	0.051544521003962	0.06	0.060774493962526	0.069150038063526	31
3184	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:129-201,impl_x86_avx_512_simd_float.h:104-394,pairlist.cpp:216-216,arrayref.h:82-82,pairlist_simd_2xmm.h:185-229,impl_x86_avx_512_util_float.h:371-371	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.10956461727619	0.1049926802516	0.12	0.11560576409101	0.12341866642237	0.10499998182058	0.08500000089407	0.10	0.10000000149012	0.11500000208616	0.059866271913052	0.05727406591177	0.06	0.063304498791695	0.067374736070633	31
1070	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:71-462,kernel_inner.h:201-255,kernel_outer.h:559-559,impl_x86_avx_512_util_float.h:96-371,stl_vector.h:1145-1145	nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	0.10450222343206	0.089667402207851	0.10	0.1030433550477	0.1116558983922	0.13499996066093	0.125	0.16	0.15000005066395	0.19000002741814	0.057100176811218	0.049236949533224	0.06	0.056292612105608	0.06095339730382	31
4477	libgromacs_mpi.so.7 - vec.h:141-147,threaded_force_buffer.cpp:207-211	void gmx::(anonymous namespace)::reduceThreadForceBuffers(gmx::ArrayRef >, gmx::ArrayRef, std::default_delete > > >, gmx::ArrayRef const>, gmx::ArrayRef) [clone .extracted]	InBetween	0.098716631531715	0.087547577917576	0.10	0.098716631531715	0.10853663086891	0.10499998182058	0.074999995529652	0.10	0.094999998807907	0.125	0.053938917815685	0.048825826495886	0.05	0.053938917815685	0.058995731174946	31
4479	libgromacs_mpi.so.7 - vec.h:141-147,threaded_force_buffer.cpp:209-211	void gmx::(anonymous namespace)::reduceThreadForceBuffers(gmx::ArrayRef >, gmx::ArrayRef, std::default_delete > > >, gmx::ArrayRef const>, gmx::ArrayRef) [clone .extracted]	Innermost	0.09853583574295	0.087766498327255	0.10	0.096084497869015	0.10675469785929	0.12999998033047	0.10999997705221	0.13	0.125	0.1700000166893	0.053840130567551	0.047709457576275	0.05	0.052524100989103	0.058357879519463	31
3183	libgromacs_mpi.so.7 - grid.h:239-239,pairlist.cpp:152-934,new_allocator.h:187-187,pairlist_simd_2xmm.h:237-242,stl_vector.h:1280-1289	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.097631841897964	0.082054369151592	0.10	0.095723412930965	0.10921143740416	0.089999973773956	0.074999995529652	0.09	0.089999996125698	0.11999998241663	0.053346186876297	0.044654246419668	0.05	0.052690446376801	0.059482593089342	31
1622	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-182,atomdata.cpp:1119-1124	nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]	InBetween	0.096366234123707	0.083438090980053	0.10	0.095857240259647	0.11067266017199	0.11999998241663	0.099999994039536	0.13	0.13000001013279	0.16000001132488	0.052654657512903	0.045545261353254	0.05	0.052362330257893	0.060367029160261	31
1066	libgromacs_mpi.so.7 - stl_iterator.h:1111-1244,impl_x86_avx_512_simd_float.h:58-462,kernel_inner.h:201-330,kernel_outer.h:333-603,impl_x86_avx_512_util_float.h:96-475,stl_vector.h:1145-1145	nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Outermost	0.09437745064497	0.085616126656532	0.09	0.09195900708437	0.10174515843391	0.1249999627471	0.089999981224537	0.10	0.10000001639128	0.13500003516674	0.051567982882261	0.046729650348425	0.05	0.050596002489328	0.055502668023109	31
13335	libgromacs_mpi.so.7 - arrayref.h:82-82,lincs.cpp:1085-1089,vectypes.h:122-179	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Outermost	0.090038254857063	0.081221789121628	0.09	0.08786353468895	0.096727319061756	0.079999998211861	0.069999992847443	0.10	0.094999998807907	0.13000001013279	0.049197036772966	0.044599410146475	0.05	0.04799685254693	0.052981410175562	31
13584	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-452,settle.cpp:423-423,impl_x86_avx_512_util_float.h:114-153,stl_vector.h:1263-1263	gmx::csettle(gmx::SettleData const&, int, int, t_pbc const, gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float, gmx::ArrayRefWithPadding >, bool, float () [3], bool*)	Single	0.088772654533386	0.07969880849123	0.09	0.090343490242958	0.096454761922359	0.084999993443489	0.074999995529652	0.09	0.089999981224537	0.11499997228384	0.048505514860153	0.043472167104483	0.05	0.049648966640234	0.052655033767223	31
1067	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-399,kernel_inner.h:201-330,kernel_outer.h:581-581,impl_x86_avx_512_util_float.h:97-371	nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	0.088591851294041	0.07967983186245	0.08	0.084176264703274	0.089578062295914	0.10000000149012	0.084999985992908	0.10	0.094999991357327	0.125	0.048406720161438	0.043580945581198	0.05	0.046162601560354	0.04890101775527	31
14807	libgromacs_mpi.so.7 - vec.h:141-335,functions.h:321-321,bonded.cpp:445-1084	std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))\|\|(!(1)), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float, float, gmx::ArrayRef, t_fcdata, t_disresdata, t_oriresdata, int*)	Single	0.088591851294041	0.075866281986237	0.08	0.083625048398972	0.091131180524826	0.099999979138374	0.074999995529652	0.09	0.089999996125698	0.12999999523163	0.048406720161438	0.041472602635622	0.05	0.045666821300983	0.0495938770473	31
4482	libgromacs_mpi.so.7 - iterator_interface.hpp:305-305,unique_ptr.h:199-199,bitmask.h:154-154,array:203-203,threaded_force_buffer.cpp:182-186,stl_vector.h:1258-1258	void gmx::(anonymous namespace)::reduceThreadForceBuffers(gmx::ArrayRef >, gmx::ArrayRef, std::default_delete > > >, gmx::ArrayRef const>, gmx::ArrayRef) [clone .extracted]	Innermost	0.079913467168808	0.074105925858021	0.08	0.084087044000626	0.089442677795887	0.089999988675117	0.059999994933605	0.08	0.084999993443489	0.099999994039536	0.043664839118719	0.041329335421324	0.05	0.046021550893784	0.04880016669631	31
1061	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:71-399,kernel_inner.h:201-330,kernel_outer.h:575-578,impl_x86_avx_512_util_float.h:97-371,stl_vector.h:1145-1145	nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	0.07828626781702	0.071643188595772	0.08	0.08202450722456	0.087795600295067	0.099999979138374	0.074999995529652	0.10	0.094999998807907	0.13499999046326	0.042775735259056	0.039241831749678	0.04	0.04486396536231	0.047892965376377	31
15394	libgromacs_mpi.so.7 - pme_spread.cpp:188-199,stl_vector.h:1126-1145	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.11]	InBetween	0.075574278831482	0.073483444750309	0.08	0.083063289523125	0.090554259717464	0.089999988675117	0.075000002980232	0.09	0.089999996125698	0.11500000208616	0.041293900460005	0.040111448615789	0.04	0.045254200696945	0.050502672791481	31
15279	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-502,pme_solve.cpp:234-234	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.072139076888561	0.067337773740292	0.08	0.075863316655159	0.084705054759979	0.069999992847443	0.060000002384186	0.08	0.075000002980232	0.094999998807907	0.039416901767254	0.036770075559616	0.04	0.041391234844923	0.046236842870712	31
1620	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-182,atomdata.cpp:1109-1111	nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]	Innermost	0.067980691790581	0.057784155011177	0.07	0.066972449421883	0.072453461587429	0.35499998927116	0.2849999666214	0.35	0.34999996423721	0.41999998688698	0.037144754081964	0.031411193311214	0.04	0.036508362740278	0.040047042071819	31
13718	libgromacs_mpi.so.7 - update.cpp:361-387	gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, t_state, gmx::ArrayRefWithPadding const> const&, t_fcdata, gmx_ekindata_t const, float const () [3], int, t_commrec const*, bool) [clone .extracted]	Single	0.06147189438343	0.057720862329006	0.07	0.065618686378002	0.074376933276653	0.079999983310699	0.054999992251396	0.07	0.065000005066395	0.099999994039536	0.033588334918022	0.031798508018255	0.04	0.035955250263214	0.040602661669254	31
3176	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,pairlist.cpp:607-1420,arrayref.h:82-82	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	InBetween	0.056409504264593	0.056409504264593	0.06	0.059185732156038	0.064805828034878	0.064999997615814	0.054999995976686	0.07	0.069999992847443	0.074999995529652	0.030822237953544	0.030822237953544	0.03	0.032392852008343	0.035374421626329	31
14978	libgromacs_mpi.so.7 - vec.h:141-345,iterator_interface.hpp:459-459,unique_ptr.h:199-199,cmath:466-466,pairs.cpp:606-824,stl_vector.h:1258-1258	do_pairs(int, int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float const, float, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, int, t_forcerec const, bool, gmx::StepWorkload const&, gmx_grppairener_t, int*)	Single	0.055686309933662	0.052827037870884	0.06	0.058938566595316	0.066590264439583	0.090000011026859	0.050000000745058	0.07	0.064999997615814	0.090000011026859	0.03042708337307	0.028748640790582	0.03	0.032185822725296	0.036474142223597	31
1621	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:182-182,atomdata.cpp:1109-1111	nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]	Innermost	0.054782304912806	0.047393225133419	0.06	0.055970296263695	0.064057722687721	0.25499999523163	0.21999998390675	0.28	0.27999997138977	0.35500001907349	0.029933134093881	0.025973604992032	0.03	0.03052931651473	0.035059332847595	31
13414	libgromacs_mpi.so.7 - vec.h:335-335,iterator_interface.hpp:305-305,md_support.cpp:139-157,vectypes.h:122-122	calc_ke_part_normal(gmx::ArrayRef const>, t_grpopts const, t_mdatoms const, gmx_ekindata_t, t_nrnb, bool) [clone .extracted]	Innermost	0.05423991009593	0.047561310231686	0.05	0.054855491966009	0.061789385974407	0.064999990165234	0.044999994337559	0.06	0.059999991208315	0.074999995529652	0.029636770486832	0.025892248377204	0.03	0.029924038797617	0.033796206116676	31
3161	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:129-201,stl_iterator.h:1077-1158,impl_x86_avx_512_simd_float.h:58-394,grid.h:239-299,iterator_interface.hpp:459-459,functions.h:321-321,unique_ptr.h:199-199,pairlist.cpp:152-3996,smalloc.h:370-377,arrayref.h:78-82,new_allocator.h:147-187,bitmask.h:142-142,stl_uninitialized.h:667-1126,gridset.h:168-168,ishift.h:59-60,stl_construct.h:119-119,pairlist_simd_2xmm.h:130-242,vector.tcc:637-707,listoflists.h:119-146,impl_x86_avx_512_util_float.h:371-376,stl_algobase.h:918-1128,stl_vector.h:378-1936	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	InBetween	0.054059110581875	0.043472073972225	0.05	0.050460696220398	0.059789855033159	0.059999998658895	0.049999993294477	0.06	0.060000006109476	0.1000000089407	0.029537979513407	0.023712089285254	0.03	0.027564322575927	0.032684359699488	31
3665	libgromacs_mpi.so.7 - idef.h:232-235,hashedmap.h:274-282,new_allocator.h:147-187,ga2la.h:112-126,stl_uninitialized.h:1114-1126,mtop_lookup.h:93-118,domdec_constraints.cpp:234-280,vector.tcc:469-523,stl_algobase.h:262-262,stl_vector.h:378-1936	dd_make_local_constraints(gmx_domdec_t, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints, int, gmx::ArrayRef) [clone .extracted]	InBetween	0.052612707018852	0.044712398201227	0.05	0.0512461848557	0.055424064397812	0.064999997615814	0.050000000745058	0.06	0.064999997615814	0.089999996125698	0.028747662901878	0.02439085021615	0.03	0.028047472238541	0.030330892652273	31
3192	libgromacs_mpi.so.7 - pairlist.cpp:3392-3394	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.045742321759462	0.039574895054102	0.05	0.045198284089565	0.052325770258904	0.049999997019768	0.03999999910593	0.05	0.054999992251396	0.064999997615814	0.024993674829602	0.021536782383919	0.02	0.024682378396392	0.028549082577229	31
15152	libgromacs_mpi.so.7 - pme_grid.cpp:395-404	copy_fftgrid_to_pmegrid(gmx_pme_t, float const, float*, int, int, int)	Outermost	0.045742321759462	0.035313691943884	0.04	0.044722724705935	0.054621327668428	0.050000000745058	0.040000002831221	0.05	0.050000000745058	0.074999995529652	0.024993674829602	0.01945436373353	0.02	0.024513386189938	0.029831066727638	31
14817	libgromacs_mpi.so.7 - bonded.cpp:1913-2008,cmath:428-428	std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))\|\|(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float, float, gmx::ArrayRef, t_fcdata, t_disresdata, t_oriresdata, int*)	Innermost	0.043391928076744	0.043391928076744	0.05	0.051278330385685	0.057784155011177	0.054999999701977	0.049999993294477	0.06	0.055000003427267	0.07499998062849	0.023709416389465	0.023709416389465	0.03	0.028062392026186	0.031411193311214	31
15453	libgromacs_mpi.so.7 - fft5d.cpp:880-1166	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	InBetween	0.042307130992413	0.038975227624178	0.04	0.042526956647635	0.046189084649086	0.054999995976686	0.03999999538064	0.05	0.045000001788139	0.060000009834766	0.023116681724787	0.021419139578938	0.02	0.023215632885695	0.02519409917295	31
1618	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-182,atomdata.cpp:1053-1223,arrayref.h:82-82,bitmask.h:154-154,stl_vector.h:990-1258	nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]	InBetween	0.041222330182791	0.033169884234667	0.04	0.040339883416891	0.044446520507336	0.044999998062849	0.035000003874302	0.05	0.045000001788139	0.064999997615814	0.022523943334818	0.018175181001425	0.02	0.02202757447958	0.024208035320044	31
15286	libgromacs_mpi.so.7 - pme_solve.cpp:486-496	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.038871936500072	0.03412577137351	0.04	0.039356499910355	0.047349147498608	0.03999999538064	0.03999999538064	0.05	0.045000001788139	0.064999997615814	0.021239684894681	0.018754083663225	0.02	0.021434683352709	0.025788966566324	31
14761	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-502,bonded.cpp:2179-2256,impl_x86_avx_512_util_float.h:114-114	std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float, float, gmx::ArrayRef, t_fcdata, t_disresdata, t_oriresdata, int*)	Outermost	0.036883134394884	0.031577751040459	0.04	0.036928456276655	0.042183440178633	0.12999996542931	0.095000013709068	0.13	0.12999999523163	0.17499996721745	0.020152999088168	0.017282770946622	0.02	0.020164236426353	0.023114090785384	31
15353	libgromacs_mpi.so.7 - pme_spread.cpp:633-641	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted]	InBetween	0.036159940063953	0.02902365103364	0.03	0.033279217779636	0.040703304111958	0.054999995976686	0.044999994337559	0.06	0.054999999701977	0.070000000298023	0.019757846370339	0.015903286635876	0.02	0.018260557204485	0.022126125171781	31
15278	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-502,pme_solve.cpp:234-234	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.035979140549898	0.024981014430523	0.03	0.0326765216887	0.037289194762707	0.03999999538064	0.029999999329448	0.04	0.03999999910593	0.054999992251396	0.01965905725956	0.013627274893224	0.02	0.017782665789127	0.020361922681332	31
3801	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,arrayref.h:82-82,hashedmap.h:274-281,new_allocator.h:147-187,ga2la.h:112-114,stl_uninitialized.h:1114-1126,localtopology.cpp:748-750,vector.tcc:469-523,stl_algobase.h:262-262,stl_vector.h:378-1899	void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfLists*, int, int, int, gmx::ArrayRef)	InBetween	0.031278349459171	0.025162037461996	0.03	0.029372986406088	0.034327436238527	0.045000001788139	0.030000001192093	0.04	0.044999994337559	0.064999990165234	0.017090538516641	0.013726023957133	0.02	0.016097709536552	0.018775667995214	31
13621	libgromacs_mpi.so.7 - vec.h:141-147,sim_util.cpp:149-150	sum_forces(gmx::ArrayRef >, gmx::ArrayRef const>) [clone .extracted]	Single	0.028566353023052	0.024901315569878	0.03	0.030707778409123	0.034941222518682	0.03999999538064	0.034999996423721	0.05	0.044999998062849	0.064999997615814	0.015608698129654	0.013628700748086	0.02	0.016786526888609	0.019072841852903	31
3210	libgromacs_mpi.so.7 - pairlist.cpp:3624-3624,new_allocator.h:187-187,stl_vector.h:1280-1289	rebalanceSimpleLists(gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef) [clone .extracted]	Innermost	0.028023952618241	0.024736376479268	0.03	0.030236693099141	0.035230789333582	0.03999999910593	0.029999999329448	0.04	0.044999994337559	0.059999994933605	0.015312330797315	0.013537138700485	0.02	0.016497222706676	0.01926976442337	31
13332	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-198,lincs.cpp:1155-1155	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Innermost	0.024407960474491	0.024407960474491	0.03	0.033279217779636	0.043109808117151	0.029999997466803	0.029999997466803	0.05	0.044999998062849	0.069999992847443	0.013336546719074	0.013336546719074	0.02	0.018175218254328	0.023514488711953	31
14816	libgromacs_mpi.so.7 - bonded.cpp:1913-2011,cmath:428-428	std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))\|\|(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float, float, gmx::ArrayRef, t_fcdata, t_disresdata, t_oriresdata, int*)	Outermost	0.023323159664869	0.021543907001615	0.03	0.025813054293394	0.030587937682867	0.029999995604157	0.029999995604157	0.04	0.034999996423721	0.054999999701977	0.012743809260428	0.011752345599234	0.01	0.014219176955521	0.016696637496352	31
15283	libgromacs_mpi.so.7 - pme_solve.cpp:522-531	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.022057563066483	0.022057563066483	0.03	0.025288756936789	0.029437208548188	0.024999998509884	0.024999998509884	0.04	0.035000003874302	0.050000000745058	0.012052286416292	0.012052286416292	0.01	0.013835552148521	0.016001928597689	31
12783	libgromacs_mpi.so.7 - calcvir.cpp:61-67	calc_vir(int, float const () [3], float const () [3], float () [3], bool, float const () [3]) [clone .extracted]	Innermost	0.022057563066483	0.016271468251944	0.02	0.020031217485666	0.027983520179987	0.024999998509884	0.019999999552965	0.03	0.029999999329448	0.049999997019768	0.012052286416292	0.0090746991336346	0.01	0.010971896350384	0.015211709775031	31
14762	libgromacs_mpi.so.7 - bonded.cpp:2185-2213	std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float, float, gmx::ArrayRef, t_fcdata, t_disresdata, t_oriresdata, int*)	Innermost	0.021695964038372	0.018647387623787	0.02	0.021869393065572	0.026244087144732	0.069999992847443	0.054999995976686	0.08	0.074999995529652	0.10499998927116	0.011854708194733	0.010178769007325	0.01	0.011954843997955	0.014325517229736	31
3181	libgromacs_mpi.so.7 - pairlist.cpp:3008-3008,bitmask.h:142-142,stl_algobase.h:931-931	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.021515164524317	0.01365030836314	0.02	0.01793223246932	0.021515164524317	0.035000000149012	0.019999999552965	0.03	0.029999995604157	0.035000000149012	0.01175591815263	0.0075016329064965	0.01	0.009782312437892	0.01175591815263	31
4476	libgromacs_mpi.so.7 - vec.h:141-147,iterator_interface.hpp:305-305,unique_ptr.h:199-199,bitmask.h:154-154,array:203-203,threaded_force_buffer.cpp:170-211,stl_algobase.h:238-238,stl_vector.h:1258-1258	void gmx::(anonymous namespace)::reduceThreadForceBuffers(gmx::ArrayRef >, gmx::ArrayRef, std::default_delete > > >, gmx::ArrayRef const>, gmx::ArrayRef) [clone .extracted]	Outermost	0.021515162661672	0.015895791351795	0.02	0.019955579191446	0.02405508607626	0.03999999538064	0.024999994784594	0.03	0.030000001192093	0.044999994337559	0.011755917221308	0.0086894975975156	0.01	0.010870124213398	0.013137521222234	31
1542	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:58-394,kernel_prune.cpp:76-158,vectypes.h:122-122,impl_x86_avx_512_util_float.h:371-376	nbnxn_kernel_prune_2xnn(NbnxnPairlistCpu, nbnxn_atomdata_t const, gmx::ArrayRef const>, float)	Outermost	0.020611165091395	0.014288154430687	0.02	0.017509514465928	0.021192636340857	0.03999999910593	0.019999999552965	0.03	0.029999997466803	0.065000005066395	0.011261971667409	0.0078049511648715	0.01	0.009582880884409	0.011559643782675	31
3160	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:129-201,stl_iterator.h:1077-1158,impl_x86_avx_512_simd_float.h:58-394,grid.h:239-299,iterator_interface.hpp:459-459,functions.h:321-321,unique_ptr.h:199-199,pairlist.cpp:152-3996,smalloc.h:370-377,arrayref.h:78-82,new_allocator.h:147-187,bitmask.h:142-142,stl_uninitialized.h:667-1126,gridset.h:168-168,ishift.h:59-60,stl_construct.h:119-119,pairlist_simd_2xmm.h:130-242,vector.tcc:637-707,listoflists.h:119-146,impl_x86_avx_512_util_float.h:371-376,stl_algobase.h:918-1128,stl_vector.h:378-1936	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	InBetween	0.020430367439985	0.01318896189332	0.02	0.017971640452743	0.020430367439985	0.024999998509884	0.019999999552965	0.03	0.029999995604157	0.03999999910593	0.011163184419274	0.0072138095274568	0.01	0.0097837122157216	0.011163184419274	31
14765	libgromacs_mpi.so.7 - bonded.cpp:196-2327	float (anonymous namespace)::idihs<(BondedKernelFlavor)0>(int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float, float, gmx::ArrayRef, t_fcdata, t_disresdata, t_oriresdata, int*)	Single	0.018983969464898	0.014615988358855	0.02	0.017746474593878	0.020753065124154	0.064999997615814	0.044999998062849	0.06	0.059999998658895	0.090000003576279	0.010372869670391	0.0079994546249509	0.01	0.0096832131966949	0.011367280967534	31
3177	libgromacs_mpi.so.7 - pairlist.cpp:607-1326	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.018622368574142	0.01470406819135	0.02	0.018785936757922	0.022555537521839	0.029999997466803	0.024999998509884	0.03	0.029999997466803	0.050000000745058	0.010175290517509	0.0080048553645611	0.01	0.010269406251609	0.012344836257398	31
3165	libgromacs_mpi.so.7 - pairlist.cpp:1991-1995,stl_vector.h:1126-1126	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.018079970031977	0.013383840210736	0.02	0.017029445618391	0.019998375326395	0.019999999552965	0.019999999552965	0.03	0.025000000372529	0.035000000149012	0.0098789231851697	0.0073109664954245	0.01	0.009381546638906	0.010870235040784	31
13420	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,arrayref.h:260-260,cmath:466-2085,mtop_lookup.h:93-159,mdatoms.cpp:327-497,stl_vector.h:990-1145	atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef, int, gmx::MDAtoms*) [clone .extracted]	Outermost	0.017718371003866	0.017718371003866	0.02	0.021588306874037	0.026406336575747	0.024999998509884	0.024999998509884	0.03	0.030000003054738	0.040000002831221	0.0096813449636102	0.0096813449636102	0.01	0.011758186854422	0.014421640895307	31
15195	libgromacs_mpi.so.7 - pme_grid.cpp:520-522	unwrap_periodic_pmegrid(gmx_pme_t, float) [clone .extracted.30]	Innermost	0.016995171085	0.014536894857883	0.02	0.018169280141592	0.021816408261657	0.029999999329448	0.01999999769032	0.03	0.029999997466803	0.044999998062849	0.0092861875891685	0.0079021882265806	0.01	0.0098844291642308	0.011858438141644	31
15281	libgromacs_mpi.so.7 - pme_solve.cpp:534-543	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.016995171085	0.013972238637507	0.02	0.017029445618391	0.02099203132093	0.034999996423721	0.01999999769032	0.03	0.025000000372529	0.035000003874302	0.0092861875891685	0.0077046961523592	0.01	0.009381546638906	0.011459632776678	31
15412	libgromacs_mpi.so.7 - fft.cpp:115-123	gmx_fft_many_1d(gmx_fft, gmx_fft_direction, void, void*)	Single	0.01681437343359	0.014522897079587	0.02	0.018896050751209	0.024616898968816	0.029999999329448	0.024999996647239	0.03	0.030000001192093	0.074999988079071	0.0091873984783888	0.0079034063965082	0.01	0.010277312248945	0.013436009176075	31
15285	libgromacs_mpi.so.7 - pme_solve.cpp:499-511	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.01681437343359	0.013398295268416	0.02	0.016534045338631	0.020039319992065	0.029999997466803	0.014999999664724	0.03	0.025000000372529	0.035000000149012	0.0091873984783888	0.0073101460002363	0.01	0.0089913345873356	0.010966544039547	31
3809	libgromacs_mpi.so.7 - arrayref.h:72-72,idef.h:242-247,hashedmap.h:274-281,ga2la.h:112-114,localtopology.cpp:416-576,stl_vector.h:990-1936	int assignInteractionsForAtom(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 const>, InteractionDefinitions*, int, gmx::DDBondedChecking)	Outermost	0.016452772542834	0.015612114220858	0.02	0.019366327673197	0.022089080885053	0.024999998509884	0.024999998509884	0.04	0.03999999538064	0.054999999701977	0.0089898193255067	0.0084961615502834	0.01	0.010571244172752	0.012051862664521	31
1625	libgromacs_mpi.so.7 - atomdata.cpp:1207-1211,bitmask.h:154-154,stl_vector.h:1258-1258	nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]	Innermost	0.016452772542834	0.016248097643256	0.02	0.019718306139112	0.023512152954936	0.024999998509884	0.019999999552965	0.03	0.029999997466803	0.045000001788139	0.0089898193255067	0.0088910944759846	0.01	0.010771304368973	0.01284359022975	31
15443	libgromacs_mpi.so.7 - stl_iterator.h:1077-1228,wallcycle.h:211-306,cyclecounter.h:182-188,fft5d.cpp:789-1407	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	Outermost	0.016091173514724	0.007964682765305	0.01	0.011717624031007	0.016091173514724	0.024999998509884	0.014999999664724	0.02	0.019999999552965	0.03999999910593	0.0087922411039472	0.0043491488322616	0.01	0.0064205816015601	0.0087922411039472	31
81	gmx_mpi -	quicksort	Innermost	0.015910372138023	0.0081811528652906	0.01	0.012525687925518	0.015910372138023	0.024999998509884	0.015000000596046	0.02	0.024999998509884	0.035000003874302	0.0086934510618448	0.0044469139538705	0.01	0.0069046625867486	0.0086934510618448	31
15373	libgromacs_mpi.so.7 - pme_spread.cpp:439-447	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.11]	InBetween	0.015729572623968	0.0072080949321389	0.01	0.013829918578267	0.016963375732303	0.024999998509884	0.014999999664724	0.02	0.024999998509884	0.030000001192093	0.0085946619510651	0.0039503579027951	0.01	0.0076003400608897	0.0092915175482631	31
3209	libgromacs_mpi.so.7 - pairlist.cpp:3624-3635,new_allocator.h:187-187,bitmask.h:142-142,array:277-277,stl_algobase.h:931-931,stl_vector.h:1280-1289	rebalanceSimpleLists(gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef) [clone .extracted]	Innermost	0.015187175013125	0.011008148081601	0.01	0.014601960778236	0.017375394701958	0.029999997466803	0.024999994784594	0.03	0.030000001192093	0.044999998062849	0.0082982955500484	0.0060296016745269	0.01	0.0080010313540697	0.0094844792038202	31
3175	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,pairlist.cpp:607-1420,arrayref.h:82-82,listoflists.h:145-146	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	InBetween	0.015187175013125	0.0092072552070022	0.01	0.012154761701822	0.015187175013125	0.034999996423721	0.014999999664724	0.02	0.024999994784594	0.034999996423721	0.0082982955500484	0.0050386823713779	0.01	0.006620155647397	0.0082982955500484	31
3179	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:129-201,impl_x86_avx_512_simd_float.h:104-394,grid.h:239-251,functions.h:321-321,unique_ptr.h:199-199,pairlist.cpp:152-3996,arrayref.h:78-82,new_allocator.h:187-187,bitmask.h:142-142,pairlist_simd_2xmm.h:130-242,impl_x86_avx_512_util_float.h:371-371,stl_algobase.h:931-931,stl_vector.h:990-1289	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	InBetween	0.015006374567747	0.014298501424491	0.02	0.017882764339447	0.02127099968493	0.024999998509884	0.019999999552965	0.03	0.029999995604157	0.03999999910593	0.008199505507946	0.007804935798049	0.01	0.009782312437892	0.011561977677047	31
3167	libgromacs_mpi.so.7 - pairlist.cpp:1981-1985,stl_vector.h:1126-1126	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.014463975094259	0.011916794814169	0.02	0.015750585123897	0.018946651369333	0.019999999552965	0.019999999552965	0.03	0.025000000372529	0.034999996423721	0.0079031381756067	0.0065215416252613	0.01	0.008594723418355	0.010369663126767	31
4480	libgromacs_mpi.so.7 - vec.h:141-147,threaded_force_buffer.cpp:200-200	void gmx::(anonymous namespace)::reduceThreadForceBuffers(gmx::ArrayRef >, gmx::ArrayRef, std::default_delete > > >, gmx::ArrayRef const>, gmx::ArrayRef) [clone .extracted]	Innermost	0.01374077796936	0.0090135559439659	0.01	0.011584993451834	0.01531720161438	0.03999999538064	0.019999999552965	0.04	0.03999999538064	0.064999997615814	0.007507982198149	0.0049389083869755	0.01	0.0063260346651077	0.0083945114165545	31
13366	libgromacs_mpi.so.7 - iterator_interface.hpp:305-305,lincs.cpp:1652-1658,new_allocator.h:147-187,bitmask.h:162-162,stl_uninitialized.h:1114-1126,vector.tcc:469-523,stl_algobase.h:262-262,stl_vector.h:378-1899	gmx::lincs_thread_setup(gmx::Lincs*, int) [clone .extracted.52]	Innermost	0.013379177078605	0.011194564402103	0.01	0.01375650241971	0.018428413197398	0.024999996647239	0.01999999769032	0.02	0.024999998509884	0.035000000149012	0.0073104021139443	0.0061262962408364	0.01	0.0075083575211465	0.01007956918329	31
3230	libgromacs_mpi.so.7 - stl_algobase.h:918-919	std::vector, std::allocator > >::_M_fill_insert(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, unsigned long, std::array const&)	Single	0.013198378495872	0.0099546536803246	0.01	0.013578090816736	0.01793223246932	0.029999997466803	0.01999999769032	0.03	0.025000000372529	0.045000001788139	0.0072116144001484	0.0054338169284165	0.01	0.0074069397523999	0.0097812376916409	31
15372	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:56-267,iterator_interface.hpp:305-305,pme_simd4.h:61-153,arrayref.h:78-78,pme_spread.cpp:188-988,stl_vector.h:1126-1258	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.11]	Outermost	0.012294379062951	0.0090278750285506	0.01	0.011767679825425	0.015386318787932	0.024999998509884	0.015000000596046	0.02	0.024999998509884	0.035000003874302	0.0067176674492657	0.0049405619502068	0.01	0.00641934806481	0.0084017645567656	31
4541	libgromacs_mpi.so.7 - unique_ptr.h:199-199,bitmask.h:191-191,threaded_force_buffer.cpp:278-278,stl_vector.h:1263-1263	gmx::ThreadedForceBuffer::setupReduction()	Innermost	0.012113579548895	0.0090431366115808	0.01	0.011406655423343	0.014118516817689	0.33500000834465	0.25	0.32	0.31499999761581	0.38999998569489	0.006618878338486	0.0049398429691792	0.01	0.0062235021032393	0.0077059473842382	31
15170	libgromacs_mpi.so.7 - pme_grid.cpp:502-504	unwrap_periodic_pmegrid(gmx_pme_t, float)	Innermost	0.011751979589462	0.010237731970847	0.01	0.012679356150329	0.015857810154557	0.32499995827675	0.28499999642372	0.36	0.34999996423721	0.43999996781349	0.0064212996512651	0.0056262253783643	0.01	0.0069160265848041	0.008690788410604	31
15352	libgromacs_mpi.so.7 - pme_spread.cpp:574-702,stl_vector.h:1145-1145	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted]	InBetween	0.011390380561352	0.0066893468610942	0.01	0.0099623510614038	0.01375766005367	0.019999999552965	0.014999999664724	0.02	0.019999999552965	0.03999999910593	0.0062237214297056	0.0036529921926558	0.01	0.0054340208880603	0.0075048762373626	31
14818	libgromacs_mpi.so.7 - bonded.cpp:2960-3032,cmath:187-187	std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))\|\|(!(1)), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)2>(int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float, float, gmx::ArrayRef, t_fcdata, t_disresdata, t_oriresdata, int*)	Single	0.011028781533241	0.0076037896797061	0.01	0.0095506440848112	0.011405597440898	0.03999999538064	0.024999998509884	0.04	0.035000000149012	0.059999994933605	0.0060261432081461	0.0041505666449666	0.01	0.0053264535963535	0.0062272935174406	31
13334	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-198,lincs.cpp:1098-1098	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Single	0.010667181573808	0.0056330463849008	0.01	0.0090135559439659	0.012344155460596	0.015000000596046	0.0099999997764826	0.02	0.019999999552965	0.029999999329448	0.0058285645209253	0.003062097588554	0.00	0.0049389083869755	0.0067201247438788	31
15446	libgromacs_mpi.so.7 - fft5d.cpp:943-1166	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	InBetween	0.010486382991076	0.010081236250699	0.01	0.013197900727391	0.01683696359396	0.019999999552965	0.01999999769032	0.03	0.024999998509884	0.034999996423721	0.0057297754101455	0.0056223683059216	0.01	0.0072072548791766	0.0091905407607555	31
15413	libgromacs_mpi.so.7 - fft.cpp:132-140	gmx_fft_many_1d_real(gmx_fft, gmx_fft_direction, void, void*)	Single	0.010486382991076	0.0070592574775219	0.01	0.010486382991076	0.014978299848735	0.024999998509884	0.014999998733401	0.02	0.019999999552965	0.034999996423721	0.0057297754101455	0.0038529732264578	0.01	0.0057297754101455	0.0082042114809155	31
1701	libgromacs_mpi.so.7 - grid.cpp:415-420	Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)	Single	0.010124783031642	0.0084851169958711	0.01	0.01084758900106	0.012618978507817	0.019999999552965	0.015000000596046	0.02	0.02000000141561	0.03999999538064	0.0055321967229247	0.004643443506211	0.01	0.0059276516549289	0.0069144717417657	31
14939	libgromacs_mpi.so.7 - bitmask.h:136-136,threaded_force_buffer.h:110-110,array:203-203,manage_threading.cpp:365-367	setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone .extracted]	Innermost	0.0099439835175872	0.0058052595704794	0.01	0.010138385929167	0.013159792870283	0.01999999769032	0.014999999664724	0.02	0.02000000141561	0.035000000149012	0.0054334076121449	0.0031618657521904	0.01	0.005534088704735	0.0072108069434762	31
4535	libgromacs_mpi.so.7 - stl_iterator.h:1244-1244,threaded_force_buffer.cpp:78-78,stl_algobase.h:931-931	gmx::ThreadForceBuffer::clearForcesAndEnergies()	Single	0.0097631840035319	0.0074501582421362	0.01	0.0098114116117358	0.012344462797046	0.01999999769032	0.0099999997764826	0.02	0.019999999552965	0.03999999910593	0.0053346185013652	0.0040498711168766	0.01	0.005336569622159	0.0067178951576352	31
3793	libgromacs_mpi.so.7 - arrayref.h:85-85,range.h:84-88,stl_algo.h:574-579,localtopology.cpp:103-700,stl_vector.h:1145-1145	int make_bondeds_zone(gmx_reverse_top_t const&, gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, std::vector > const&, bool, int const, bool, float, t_pbc const, gmx::ArrayRef const>, t_iparams const, InteractionDefinitions, int, gmx::Range const&)	Outermost	0.0095823844894767	0.0076051424257457	0.01	0.011562925763428	0.014846758916974	0.024999998509884	0.014999998733401	0.02	0.019999999552965	0.029999999329448	0.0052358293905854	0.0042414353229105	0.01	0.0063244355842471	0.008100432343781	31
80	gmx_mpi -	quicksort	Outermost	0.0094015840440989	0.0068727829493582	0.01	0.010095182806253	0.011610519140959	0.015000000596046	0.0099999997764826	0.02	0.019999999552965	0.029999995604157	0.0051370398141444	0.0037542802747339	0.01	0.0055299089290202	0.0063237315043807	31
13364	libgromacs_mpi.so.7 - stl_iterator.h:1111-1244,iterator_interface.hpp:305-305,lincs.cpp:1705-1715,bitmask.h:162-162,stl_vector.h:1126-1126	gmx::lincs_thread_setup(gmx::Lincs*, int) [clone .extracted]	Innermost	0.0092207845300436	0.0043390356004238	0.01	0.0079478956758976	0.011767679825425	0.01999999769032	0.0099999997764826	0.02	0.01999999769032	0.029999995604157	0.0050382507033646	0.0023695083800703	0.00	0.004345394205302	0.00641934806481	31
1068	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:71-399,kernel_inner.h:201-330,kernel_outer.h:575-578,impl_x86_avx_512_util_float.h:97-371,stl_vector.h:1145-1145	nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const, nbnxn_atomdata_t const, interaction_const_t const, float const () [3], nbnxn_atomdata_output_t*)	Innermost	0.0092207845300436	0.0059661739505827	0.01	0.010434963740408	0.012578595429659	0.029999997466803	0.014999999664724	0.02	0.024999998509884	0.034999996423721	0.0050382507033646	0.0032580741681159	0.01	0.0057280198670924	0.0069069885648787	31
14925	libgromacs_mpi.so.7 - manage_threading.cpp:144-146	setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&)	Innermost	0.0088591855019331	0.0073639820329845	0.01	0.0091644050553441	0.0114536145702	0.24500000476837	0.20499999821186	0.26	0.25499999523163	0.31499996781349	0.0048406724818051	0.0040469337254763	0.01	0.005036408547312	0.00622568000108	31
1619	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-182,atomdata.cpp:1106-1111	nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]	InBetween	0.0084975855425	0.0063495021313429	0.01	0.0084975855425	0.011012598872185	0.064999990165234	0.029999999329448	0.05	0.044999998062849	0.064999990165234	0.0046430937945843	0.0034582901280373	0.00	0.0046457587741315	0.0060266596265137	31
3669	libgromacs_mpi.so.7 - hashedmap.h:274-282,ga2la.h:112-126,domdec_constraints.cpp:254-264,stl_vector.h:1145-1145	dd_make_local_constraints(gmx_domdec_t, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints, int, gmx::ArrayRef) [clone .extracted]	InBetween	0.0079551860690117	0.0070587545633316	0.01	0.010258099064231	0.012752262875438	0.014999999664724	0.014999999664724	0.02	0.02000000141561	0.034999996423721	0.0043467255309224	0.003853069851175	0.01	0.0057210056111217	0.0070081050507724	31
15397	libgromacs_mpi.so.7 - stl_iterator.h:1750-1750,iterator_interface.hpp:305-305,pme_internal.h:211-211,new_allocator.h:147-187,pme_spread.cpp:75-918,stl_uninitialized.h:351-754,vector.tcc:637-707,stl_vector.h:378-1936	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.18]	Outermost	0.0075935875065625	0.0034058890305459	0.01	0.005249192006886	0.0075963432900608	0.014999999664724	0.0099999997764826	0.01	0.014999999664724	0.019999999552965	0.0041491477750242	0.0018763091647997	0.00	0.0028637028299272	0.0041491477750242	31
13369	libgromacs_mpi.so.7 - lincs.cpp:1255-1324,stl_vector.h:1126-1126	gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef, float) [clone .extracted]	InBetween	0.0074127879925072	0.0064966110512614	0.01	0.0084915235638618	0.010891903191805	0.01999999769032	0.0099999997764826	0.02	0.01999999769032	0.029999999329448	0.0040503586642444	0.003558452706784	0.00	0.0046431268565357	0.0059295226819813	31
3812	libgromacs_mpi.so.7 - hashedmap.h:274-281,ga2la.h:112-112,localtopology.cpp:505-513,stl_vector.h:1145-1145	int assignInteractionsForAtom(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 const>, InteractionDefinitions*, int, gmx::DDBondedChecking)	InBetween	0.0074127870611846	0.0043450226075947	0.01	0.0063221892341971	0.010719874873757	0.01999999769032	0.0099999997764826	0.02	0.015000000596046	0.025000000372529	0.0040503581985831	0.0023717521689832	0.00	0.0034560498315841	0.0058295461349189	31
1704	libgromacs_mpi.so.7 - arrayref.h:82-82,vectypes.h:122-122,grid.cpp:329-407	Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)	Outermost	0.0074127870611846	0.0057933190837502	0.01	0.0081452978774905	0.010451738722622	0.024999996647239	0.0099999997764826	0.02	0.019999999552965	0.029999999329448	0.0040503581985831	0.0031602943781763	0.00	0.0044457386247814	0.0057280198670924	31
1696	libgromacs_mpi.so.7 - grid.cpp:823-834	Nbnxm::Grid::fillCell(Nbnxm::GridSetData, nbnxn_atomdata_t, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)	Innermost	0.0074127870611846	0.0030548016075045	0.01	0.0061813164502382	0.0079478956758976	0.024999998509884	0.0099999997764826	0.02	0.015000000596046	0.025000000372529	0.0040503581985831	0.0016774113755673	0.00	0.0033598912414163	0.0043447487987578	31
14924	libgromacs_mpi.so.7 - manage_threading.cpp:125-162,stl_vector.h:990-990	setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&)	InBetween	0.0074127870611846	0.0067168395034969	0.01	0.0083091650158167	0.010124415159225	0.20499999821186	0.18499998748302	0.23	0.22999998927116	0.27999997138977	0.0040503581985831	0.0036553251557052	0.00	0.0045426432043314	0.0055288523435593	31
13326	libgromacs_mpi.so.7 - lincs.cpp:1215-1223	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Single	0.0072319875471294	0.0060947490856051	0.01	0.0086667593568563	0.011554202064872	0.01999999769032	0.014999997802079	0.02	0.01999999769032	0.024999998509884	0.0039515690878034	0.0033576062414795	0.00	0.0047417161986232	0.0063230521045625	31
15288	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-502,pme_solve.cpp:234-234	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.0072319875471294	0.0039823418483138	0.01	0.0054827774874866	0.0086721945554018	0.01999999769032	0.00999999884516	0.01	0.014999999664724	0.024999996647239	0.0039515690878034	0.0021745746489614	0.00	0.0030577790457755	0.004743326921016	31
15189	libgromacs_mpi.so.7 - pme_grid.cpp:535-539	unwrap_periodic_pmegrid(gmx_pme_t, float) [clone .extracted]	InBetween	0.0072319875471294	0.0045260307379067	0.01	0.0066764396615326	0.0087212547659874	0.024999998509884	0.0099999997764826	0.02	0.014999999664724	0.024999998509884	0.0039515690878034	0.0024689801502973	0.00	0.0036540720611811	0.0047426819801331	31
4523	libgromacs_mpi.so.7 - stl_iterator.h:1244-1244,threaded_force_buffer.cpp:122-122,stl_algobase.h:931-931	gmx::ThreadForceBuffer::resizeBufferAndClearMask(int)	Single	0.0072319875471294	0.0047240126878023	0.01	0.0068766991607845	0.0086887450888753	0.0099999997764826	0.0099999997764826	0.02	0.015000000596046	0.024999998509884	0.0039515690878034	0.0025689525064081	0.00	0.0037540169432759	0.0047445259988308	31
15289	libgromacs_mpi.so.7 - pme_solve.cpp:473-475	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.0070511880330741	0.0038122604601085	0.01	0.0070447251200676	0.0099991876631975	0.01999999769032	0.0099999997764826	0.02	0.014999999664724	0.035000000149012	0.003852779744193	0.0020746442023665	0.00	0.0038510265294462	0.0054351175203919	31
14914	libgromacs_mpi.so.7 - listed_forces.cpp:419-422,stl_iterator.h:1077-1228,utilities.h:56-57	calcBondedForces(InteractionDefinitions const&, bonded_threading_t, float const () [3], t_forcerec const, t_pbc const, float () [3], gmx_enerdata_t, t_nrnb, gmx::ArrayRef, gmx::ArrayRef, t_mdatoms const, t_fcdata, gmx::StepWorkload const&, int) [clone .extracted]	Innermost	0.0068703889846802	0.0057771010324359	0.01	0.0077487020753324	0.010490189306438	0.014999999664724	0.0099999997764826	0.02	0.014999999664724	0.02000000141561	0.0037539910990745	0.0031615260522813	0.00	0.0042466348968446	0.0057291453704238	31
1699	libgromacs_mpi.so.7 - arrayref.h:72-72,grid.cpp:1068-1087,stl_vector.h:1126-1126	Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t, gmx::Range, gmx::ArrayRef)	Innermost	0.0065087890252471	0.0041598426178098	0.01	0.005792211741209	0.0089083667844534	0.024999996647239	0.0099999997764826	0.02	0.015000000596046	0.029999999329448	0.0035564124118537	0.0022723276633769	0.00	0.0031599481590092	0.0048421951942146	31
15395	libgromacs_mpi.so.7 - pme_spread.cpp:197-199	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.11]	Innermost	0.0063279890455306	0.0043306634761393	0.01	0.0063302861526608	0.0084456279873848	0.01999999769032	0.00999999884516	0.02	0.015000000596046	0.034999996423721	0.0034576228354126	0.0023702087346464	0.00	0.0034572426229715	0.0046375491656363	31
15351	libgromacs_mpi.so.7 - pme_spread.cpp:556-702,stl_algobase.h:238-238,stl_vector.h:1145-1145	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted]	InBetween	0.0061471895314753	0.0041462359949946	0.01	0.0058147576637566	0.0078008170239627	0.029999997466803	0.010000000707805	0.02	0.01999999769032	0.029999997466803	0.0033588337246329	0.0022718980908394	0.00	0.0031622177921236	0.0042487564496696	31
3092	libgromacs_mpi.so.7 - pairlist.cpp:3543-3543,bitmask.h:191-191	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*)	Innermost	0.0057855905033648	0.0030675530433655	0.00	0.0048814150504768	0.00686030741781	0.15999999642372	0.084999993443489	0.14	0.13499999046326	0.18999999761581	0.0031612555030733	0.0016788977663964	0.00	0.0026656971313059	0.0037543124053627	31
3193	libgromacs_mpi.so.7 - pairlist.cpp:279-283	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.0056047909893095	0.0025145306717604	0.01	0.0052610165439546	0.0069910357706249	0.014999999664724	0.0099999997764826	0.01	0.014999998733401	0.025000000372529	0.0030624663922936	0.0013818800216541	0.00	0.0028654406778514	0.0038513715844601	31
14915	libgromacs_mpi.so.7 - listed_forces.cpp:419-445,stl_iterator.h:1077-1228,arrayref.h:72-85,utilities.h:56-57	calcBondedForces(InteractionDefinitions const&, bonded_threading_t, float const () [3], t_forcerec const, t_pbc const, float () [3], gmx_enerdata_t, t_nrnb, gmx::ArrayRef, gmx::ArrayRef, t_mdatoms const, t_fcdata, gmx::StepWorkload const&, int) [clone .extracted]	InBetween	0.0056047909893095	0.0028885505162179	0.01	0.005792211741209	0.011043515056372	0.014999999664724	0.00999999884516	0.02	0.014999999664724	0.025000000372529	0.0030624663922936	0.0015807630261406	0.00	0.003161413827911	0.0060243117623031	31
3811	libgromacs_mpi.so.7 - idef.h:245-247	int assignInteractionsForAtom(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 const>, InteractionDefinitions*, int, gmx::DDBondedChecking)	Innermost	0.005423991009593	0.0023583867587149	0.00	0.0039936979301274	0.005423991009593	0.014999999664724	0.0050000003539026	0.01	0.0099999997764826	0.02000000141561	0.0029636770486832	0.0012845079181716	0.00	0.0021741581149399	0.0029636770486832	31
3159	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:129-201,stl_iterator.h:1077-1158,impl_x86_avx_512_simd_float.h:58-394,grid.h:239-299,iterator_interface.hpp:459-459,functions.h:321-321,unique_ptr.h:199-199,pairlist.cpp:152-3996,smalloc.h:370-377,arrayref.h:78-82,new_allocator.h:147-187,bitmask.h:142-142,stl_uninitialized.h:667-1126,gridset.h:168-168,ishift.h:59-60,stl_construct.h:119-119,pairlist_simd_2xmm.h:130-242,vector.tcc:637-707,listoflists.h:119-146,impl_x86_avx_512_util_float.h:371-376,stl_algobase.h:918-1128,stl_vector.h:378-1936	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	InBetween	0.005423991009593	0.0030675530433655	0.00	0.0048875901848078	0.0067233135923743	0.0099999997764826	0.00999999884516	0.01	0.014999998733401	0.019999999552965	0.0029636770486832	0.0016788977663964	0.00	0.0026675150729716	0.0036547619383782	31
4078	libgromacs_mpi.so.7 - vec.h:141-198,redistribute.cpp:349-419	dd_redistribute_cg(_IO_FILE, long, gmx_domdec_t, int, t_state, t_forcerec, t_nrnb, int*) [clone .extracted]	InBetween	0.005423991009593	0.0035921866074204	0.01	0.005423991009593	0.0074226907454431	0.0099999997764826	0.0050000003539026	0.01	0.014999998733401	0.019999999552965	0.0029636770486832	0.0019741139840335	0.00	0.0029636770486832	0.0040491274558008	31
1612	libgromacs_mpi.so.7 - grid.h:262-266,atomdata.cpp:1006-1015,stl_vector.h:1145-1258	nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::AtomLocality, float const () [3], nbnxn_atomdata_t) [clone .extracted]	Innermost	0.0052431914955378	0.0027212153654546	0.00	0.0041752294637263	0.0061292182654142	0.0099999997764826	0.0050000003539026	0.01	0.010000000707805	0.019999999552965	0.0028648877050728	0.0014820880023763	0.00	0.0022734564263374	0.0033584577031434	31
1709	libgromacs_mpi.so.7 - updategroupscog.h:116-116,vectypes.h:122-122,grid.cpp:1241-1311,stl_vector.h:1145-1145	Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const, gmx::Range, gmx::ArrayRef const>, int, int const, int, int, gmx::ArrayRef, gmx::ArrayRef)	Single	0.0052431914955378	0.0042447308078408	0.01	0.0056116771884263	0.0072177723050117	0.0099999997764826	0.00999999884516	0.01	0.014999998733401	0.019999999552965	0.0028648877050728	0.0023673127871007	0.00	0.0030611995607615	0.003950348123908	31
1761	libgromacs_mpi.so.7 - kerneldispatch.cpp:114-373,stl_iterator.h:1077-1077,arrayref.h:82-82,stl_algobase.h:930-931,stl_vector.h:990-1258	nbnxn_kernel_cpu(PairlistSet const&, Nbnxm::KernelSetup const&, nbnxn_atomdata_t, interaction_const_t const&, gmx::ArrayRef const>, gmx::StepWorkload const&, int, float, float, gmx_wallcycle) [clone .extracted]	Outermost	0.0052431914955378	0.0043328260071576	0.01	0.0063537675887346	0.010317376814783	0.024999998509884	0.0099999997764826	0.02	0.01999999769032	0.029999997466803	0.0028648877050728	0.0023711447138339	0.00	0.0034578898921609	0.0056312684901059	31
3162	libgromacs_mpi.so.7 - pairlist.cpp:1998-2000	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.0050623915158212	0.0014149103080854	0.00	0.002714486559853	0.0050623915158212	0.014999998733401	0.0049999998882413	0.01	0.0099999997764826	0.014999999664724	0.0027660983614624	0.00078910426236689	0.00	0.0014822896337137	0.0027660983614624	31
3647	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,arrayref.h:82-82,idef.h:232-235,constr.h:287-287,hashedmap.h:274-282,new_allocator.h:147-187,ga2la.h:112-126,stl_uninitialized.h:1114-1126,domdec_constraints.cpp:338-375,vector.tcc:114-523,stl_algobase.h:262-262,stl_vector.h:378-1936	atoms_to_constraints(gmx_domdec_t, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList, std::vector >*)	InBetween	0.0050623915158212	0.0030906582251191	0.01	0.0049013560637832	0.0067208232358098	0.13999998569489	0.084999993443489	0.14	0.13500000536442	0.18999995291233	0.0027660983614624	0.0016799456207082	0.00	0.0026682848110795	0.0037482448387891	31
3158	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:129-201,stl_iterator.h:1077-1158,impl_x86_avx_512_simd_float.h:58-394,grid.h:239-299,iterator_interface.hpp:459-459,functions.h:321-321,unique_ptr.h:199-199,pairlist.cpp:152-3996,smalloc.h:370-377,arrayref.h:78-82,new_allocator.h:147-187,bitmask.h:142-142,stl_uninitialized.h:667-1126,gridset.h:168-168,ishift.h:59-60,stl_construct.h:119-119,pairlist_simd_2xmm.h:63-242,vector.tcc:637-707,listoflists.h:119-146,impl_x86_avx_512_util_float.h:371-376,stl_algobase.h:918-1128,stl_vector.h:378-1936	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	InBetween	0.004881592001766	0.0021223654039204	0.00	0.0039936979301274	0.0050717419944704	0.014999998733401	0.0049999998882413	0.01	0.010000000707805	0.015000000596046	0.0026673092506826	0.0011836563935503	0.00	0.0021746102720499	0.0027664103545249	31
15293	libgromacs_mpi.so.7 - pme_solve.cpp:441-454	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.004881592001766	0.0028969286940992	0.01	0.0050717419944704	0.0074428003281355	0.014999998733401	0.00999999884516	0.01	0.014999998733401	0.019999999552965	0.0026673092506826	0.0015805722214282	0.00	0.0027664103545249	0.0040518403984606	31
3196	libgromacs_mpi.so.7 - pairlist.cpp:272-276	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.0047007920220494	0.0025398009456694	0.00	0.0050879130139947	0.0065180896781385	0.014999999664724	0.0049999998882413	0.01	0.014999998733401	0.024999998509884	0.0025685199070722	0.0013833161210641	0.00	0.0027665640227497	0.003556287381798	31
3797	libgromacs_mpi.so.7 - iterator_interface.hpp:305-459,predefined_ops.h:270-270,arrayref.h:82-260,hashedmap.h:274-282,new_allocator.h:147-187,ga2la.h:112-114,stl_uninitialized.h:1114-1126,localtopology.cpp:737-787,vector.tcc:469-523,listoflists.h:145-146,stl_algobase.h:262-2102,stl_vector.h:378-1899	void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfLists*, int, int, int, gmx::ArrayRef)	Outermost	0.0047007920220494	0.0040678670629859	0.01	0.006155401468277	0.0088686915114522	0.0099999997764826	0.00999999884516	0.01	0.014999999664724	0.025000000372529	0.0025685199070722	0.0022686747834086	0.00	0.0033584297634661	0.0048410366289318	31
3976	libgromacs_mpi.so.7 - hashedmap.h:229-255,ga2la.h:99-101,partition.cpp:643-645,stl_vector.h:1126-1126	gmx::dd_partition_system(_IO_FILE, gmx::MDLogger const&, long, t_commrec const, bool, int, t_state, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession, pull_t, t_state, gmx::ForceBuffers, gmx::MDAtoms, gmx_localtop_t, t_forcerec, gmx::VirtualSitesHandler, gmx::Constraints, t_nrnb, gmx_wallcycle, bool)	Outermost	0.0047007920220494	0.0023459987714887	0.00	0.0047198249958456	0.005814169999212	0.12999999523163	0.065000005066395	0.13	0.12999999523163	0.15999999642372	0.0025685199070722	0.0012849970953539	0.00	0.00256939814426	0.003161788219586	31
3645	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,arrayref.h:82-82,idef.h:232-235,constr.h:287-287,hashedmap.h:274-282,new_allocator.h:147-187,ga2la.h:112-126,stl_uninitialized.h:1114-1126,mtop_lookup.h:93-106,domdec_constraints.cpp:314-375,vector.tcc:114-523,listoflists.h:145-146,stl_algobase.h:262-262,stl_vector.h:378-1936	atoms_to_constraints(gmx_domdec_t, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList, std::vector >*)	Outermost	0.0047007920220494	0.003260406665504	0.00	0.0048673204146326	0.0072721354663372	0.12999999523163	0.09000001847744	0.13	0.13499999046326	0.19999994337559	0.0025685199070722	0.001778407371603	0.00	0.0026670105289668	0.0039528124034405	31
12730	libgromacs_mpi.so.7 - functions.h:321-321,std_abs.h:76-76,cmath:466-466,calc_verletbuf.cpp:482-721	calcVerletBufferSize(gmx_mtop_t const&, float, t_inputrec const&, int, int, float, VerletbufListSetup const&)	Innermost	0.0045199925079942	0.0038002817891538	0.01	0.005233381409198	0.0068251565098763	0.125	0.10500000417233	0.15	0.14499999582767	0.1900000423193	0.0024697307962924	0.0020745887886733	0.00	0.0028635850176215	0.0037508180830628	31
15452	libgromacs_mpi.so.7 - fft5d.cpp:876-1166	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	InBetween	0.0045199925079942	0.0016302027506754	0.00	0.003785693552345	0.0077839400619268	0.01999999769032	0.00999999884516	0.01	0.014999997802079	0.019999999552965	0.0024697307962924	0.00088920327834785	0.00	0.0020743415225297	0.0042461804114282	31
13329	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-452,commrec.h:171-171,arrayref.h:72-72,lincs.cpp:798-1173,arrayrefwithpadding.h:155-155,impl_x86_avx_512_util_float.h:114-114,stl_vector.h:1126-1126	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Outermost	0.0045199925079942	0.0019850756507367	0.00	0.0043106242083013	0.0061781797558069	0.01999999769032	0.0050000003539026	0.01	0.014999997802079	0.019999999552965	0.0024697307962924	0.001087305136025	0.00	0.0023689372465014	0.0033584297634661	31
15447	libgromacs_mpi.so.7 - fft5d.cpp:947-949	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	Innermost	0.0041583930142224	0.0027158705051988	0.00	0.0041583930142224	0.0057362341322005	0.0099999997764826	0.00999999884516	0.01	0.010000000707805	0.015000000596046	0.0022721523419023	0.0014817863702774	0.00	0.0022721523419023	0.0031600997317582	31
4076	libgromacs_mpi.so.7 - vec.h:141-205,redistribute.cpp:74-428,vectypes.h:122-122	dd_redistribute_cg(_IO_FILE, long, gmx_domdec_t, int, t_state, t_forcerec, t_nrnb, int*) [clone .extracted]	Outermost	0.0041583930142224	0.0023529180325568	0.00	0.003252072725445	0.0045216330327094	0.0099999997764826	0.0049999998882413	0.01	0.0099999997764826	0.019999999552965	0.0022721523419023	0.0012843566946685	0.00	0.001778747420758	0.0024694590829313	31
15099	libgromacs_mpi.so.7 - pme.cpp:1401-1411	gmx_pme_do(gmx_pme_t, gmx::ArrayRef const>, gmx::ArrayRef >, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, float const () [3], t_commrec const, int, int, t_nrnb, gmx_wallcycle, float () [3], float () [3], float, float, float, float, float, float*, gmx::StepWorkload const&) [clone .extracted.87]	Single	0.0037967937532812	0.0016291397623718	0.00	0.00307348347269	0.0045167678035796	0.0099999997764826	0.0049999998882413	0.01	0.0099999997764826	0.014999999664724	0.0020745738875121	0.00088959868298844	0.00	0.001678902306594	0.0024704826064408	31
4553	libgromacs_mpi.so.7 - unique_ptr.h:199-199,threaded_force_buffer.cpp:365-367,stl_vector.h:1258-1258	gmx::ThreadedForceBuffer::reduce(gmx::ForceWithShiftForces, float, gmx_grppairener_t*, gmx::ArrayRef, gmx::StepWorkload const&, int)	Innermost	0.003615994239226	0.0018099370645359	0.00	0.0032542767003179	0.0047244904562831	0.1000000089407	0.050000000745058	0.09	0.089999973773956	0.12999998033047	0.0019757847767323	0.00098796666134149	0.00	0.0017771314596757	0.0025682107079774	31
15291	libgromacs_mpi.so.7 - pme_solve.cpp:457-470	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.0036159937735647	0.0034383495803922	0.00	0.0047240126878023	0.0066920169629157	0.014999999664724	0.0099999997764826	0.01	0.014999998733401	0.019999999552965	0.0019757845439017	0.001877008471638	0.00	0.0025694598443806	0.0036560157313943	31
13352	libgromacs_mpi.so.7 - stl_iterator.h:1077-1337,iterator_interface.hpp:459-459,predefined_ops.h:45-98,lincs.cpp:1936-2210,bit:200-200,stl_algo.h:1796-1948,listoflists.h:145-146,stl_algobase.h:423-749,stl_vector.h:1126-1263	gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const, gmx::Lincs) [clone .extracted]	InBetween	0.0036159937735647	0.0025348123162985	0.00	0.0050678234547377	0.0067019453272223	0.0099999997764826	0.0049999998882413	0.01	0.014999998733401	0.019999999552965	0.0019757845439017	0.0013830005191267	0.00	0.0027663065120578	0.0036556143313646	31
12829	libgromacs_mpi.so.7 - vec.h:328-328,unique_ptr.h:199-199,move.h:198-198,constr.cpp:587-607,arrayrefwithpadding.h:108-165	gmx::Constraints::Impl::apply(bool, bool, long, int, float, gmx::ArrayRefWithPadding >, gmx::ArrayRefWithPadding >, gmx::ArrayRef >, float const () [3], float, float, gmx::ArrayRefWithPadding >, bool, float (*) [3], gmx::ConstraintVariable) [clone .extracted.70]	Single	0.0036159937735647	0.0019906235393137	0.00	0.003593884408474	0.0049521862529218	0.0099999997764826	0.0050000003539026	0.01	0.0099999997764826	0.019999999552965	0.0019757845439017	0.0010866892989725	0.00	0.0019734252709895	0.0027618650346994	31
4007	libgromacs_mpi.so.7 - hashedmap.h:144-204,new_allocator.h:147-187,ga2la.h:84-88,stl_uninitialized.h:1114-1126,partition.cpp:525-536,vector.tcc:469-523,stl_algobase.h:262-262,stl_vector.h:378-1936	make_dd_indices(gmx_domdec_t*, int)	InBetween	0.0036159935407341	0.0026941404212266	0.00	0.0043390351347625	0.0054424307309091	0.099999986588955	0.075000002980232	0.12	0.11999999731779	0.15000000596046	0.001975784311071	0.0014805858954787	0.00	0.0023711202666163	0.0029645792674273	31
3195	libgromacs_mpi.so.7 - pairlist.cpp:281-283	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.0034351944923401	0.0023583867587149	0.00	0.0036338556092232	0.0054317410103977	0.0099999997764826	0.00999999884516	0.01	0.0099999997764826	0.014999999664724	0.0018769955495372	0.0012845079181716	0.00	0.0019769186619669	0.0029635727405548	31
15445	libgromacs_mpi.so.7 - fft5d.cpp:939-1166	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	InBetween	0.0034351944923401	0.0028873831033707	0.00	0.0038121659308672	0.0064959954470396	0.00999999884516	0.00999999884516	0.01	0.014999997802079	0.015000000596046	0.0018769955495372	0.001581534743309	0.00	0.0020753326825798	0.003555313218385	31
4089	libgromacs_mpi.so.7 - reversetopology.cpp:140-145	globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)	Single	0.0034351944923401	0.0010862472699955	0.00	0.0021783804986626	0.0035372758284211	0.00999999884516	0.00499999942258	0.01	0.0099999997764826	0.010000000707805	0.0018769955495372	0.00059255515225232	0.00	0.0011856704950333	0.0019727607723325	31
3208	libgromacs_mpi.so.7 - stl_iterator.h:1077-1077,pairlist.cpp:3613-3728,new_allocator.h:187-187,bitmask.h:142-142,array:277-277,stl_algobase.h:931-931,stl_vector.h:990-1289	rebalanceSimpleLists(gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef) [clone .extracted]	InBetween	0.0032543945126235	0.0021695178002119	0.00	0.0036134144756943	0.0052722985856235	0.014999999664724	0.00999999884516	0.01	0.0099999997764826	0.019999999552965	0.0017782062059268	0.0011847541900352	0.00	0.0019758834969252	0.0028657889924943	31
13344	libgromacs_mpi.so.7 - iterator_interface.hpp:305-305,arrayref.h:82-82,lincs.cpp:270-287,move.h:198-199	gmx::lincs_matrix_expand(gmx::Lincs const&, gmx::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)	Outermost	0.0032543945126235	0.0018169278046116	0.00	0.0028969286940992	0.0052502360194921	0.0099999997764826	0.0049999998882413	0.01	0.0099999997764826	0.02000000141561	0.0017782062059268	0.00098805862944573	0.00	0.001581534743309	0.0028658674564213	31
4524	libgromacs_mpi.so.7 - new_allocator.h:147-187,bitmask.h:154-154,stl_uninitialized.h:1114-1126,vector.tcc:469-523,threaded_force_buffer.cpp:133-135,stl_algobase.h:262-262,stl_vector.h:378-1899	gmx::ThreadForceBuffer::processMask()	Single	0.0032543945126235	0.0016224400606006	0.00	0.0028751073405147	0.0038121659308672	0.00999999884516	0.0049999998882413	0.01	0.0099999997764826	0.019999999552965	0.0017782062059268	0.00088900356786326	0.00	0.0015787400770932	0.0020757301244885	31
15287	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-502,pme_solve.cpp:234-234	solve_pme_yzx(gmx_pme_t const, t_complex, float, bool, int, int)	Innermost	0.0030735947657377	0.0021726964041591	0.00	0.004122918471694	0.0068476903252304	0.0099999997764826	0.00999999884516	0.01	0.010000000707805	0.02000000141561	0.0016794168623164	0.0011854290496558	0.00	0.0022711183410138	0.0037528404500335	31
14938	libgromacs_mpi.so.7 - bitmask.h:136-136,threaded_force_buffer.h:110-110,array:203-203,manage_threading.cpp:363-367,stl_vector.h:1126-1126	setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone .extracted]	InBetween	0.0030735947657377	0.0021726964041591	0.00	0.0037966559175402	0.0052644200623035	0.00999999884516	0.0049999998882413	0.01	0.0099999997764826	0.019999999552965	0.0016794168623164	0.0011854290496558	0.00	0.0020736299920827	0.0028659359086305	31
14913	libgromacs_mpi.so.7 - listed_forces.cpp:385-445,stl_iterator.h:1077-1228,unique_ptr.h:199-199,enumerationhelpers.h:279-279,arrayref.h:72-180,utilities.h:56-57,threaded_force_buffer.h:149-149,stl_vector.h:1126-1258	calcBondedForces(InteractionDefinitions const&, bonded_threading_t, float const () [3], t_forcerec const, t_pbc const, float () [3], gmx_enerdata_t, t_nrnb, gmx::ArrayRef, gmx::ArrayRef, t_mdatoms const, t_fcdata, gmx::StepWorkload const&, int) [clone .extracted]	Outermost	0.0030735947657377	0.0023472474422306	0.00	0.0037842497695237	0.0083629563450813	0.0099999997764826	0.0049999998882413	0.01	0.0099999997764826	0.014999999664724	0.0016794168623164	0.0012837288668379	0.00	0.0020739380270243	0.0045457342639565	31
3899	libgromacs_mpi.so.7 - arrayref.h:82-82,partition.cpp:2517-2519	gmx::dd_partition_system(_IO_FILE, gmx::MDLogger const&, long, t_commrec const, bool, int, t_state, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession, pull_t, t_state, gmx::ForceBuffers, gmx::MDAtoms, gmx_localtop_t, t_forcerec, gmx::VirtualSitesHandler, gmx::Constraints, t_nrnb, gmx_wallcycle, bool)	Innermost	0.0030735947657377	0.00090482889208943	0.00	0.0021632532589138	0.0038011386059225	0.084999993443489	0.025000000372529	0.06	0.059999994933605	0.10499998182058	0.0016794168623164	0.00049394962843508	0.00	0.0011850375449285	0.0020746777299792	31
13328	libgromacs_mpi.so.7 - lincs.cpp:1193-1195	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Single	0.0028927952516824	0.0010862472699955	0.00	0.0021725113037974	0.0039514051750302	0.015000000596046	0.0049999998882413	0.01	0.0099999997764826	0.015000000596046	0.0015806277515367	0.00059255515225232	0.00	0.0011854791082442	0.0021715254988521	31
13361	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,lincs.cpp:1942-1947,stl_vector.h:1126-1126	gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const, gmx::Lincs) [clone .extracted]	Innermost	0.0028927952516824	0.0019718306139112	0.00	0.0027212153654546	0.0039937966503203	0.0099999997764826	0.0049999998882413	0.01	0.0099999997764826	0.014999999664724	0.0015806277515367	0.0010862842900679	0.00	0.0014826889382675	0.0021734368056059	31
1611	libgromacs_mpi.so.7 - grid.h:233-266,atomdata.cpp:998-1015,stl_vector.h:1145-1263	nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::AtomLocality, float const () [3], nbnxn_atomdata_t) [clone .extracted]	InBetween	0.0027119955047965	0.001078165252693	0.00	0.002541443798691	0.0045158499851823	0.0049999998882413	0.0049999998882413	0.01	0.0099999997764826	0.015000000596046	0.0014818385243416	0.00059202749980614	0.00	0.0013834844576195	0.0024686071556062	31
13866	libgromacs_mpi.so.7 - vec.h:419-421,iterator_interface.hpp:305-305,vcm.cpp:143-215,vectypes.h:122-122	calc_vcm_grp(t_mdatoms const&, gmx::ArrayRef const>, gmx::ArrayRef const>, t_vcm*) [clone .extracted]	Single	0.0027119955047965	0.0018044430762529	0.00	0.0028966818936169	0.004542320035398	0.00999999884516	0.0050000003539026	0.01	0.0099999997764826	0.015000000596046	0.0014818385243416	0.00098744279239327	0.00	0.0015811682678759	0.002470146631822	31
3883	libgromacs_mpi.so.7 - arrayref.h:82-82,partition.cpp:2517-2519	gmx::dd_partition_system(_IO_FILE, gmx::MDLogger const&, long, t_commrec const, bool, int, t_state, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession, pull_t, t_state, gmx::ForceBuffers, gmx::MDAtoms, gmx_localtop_t, t_forcerec, gmx::VirtualSitesHandler, gmx::Constraints, t_nrnb, gmx_wallcycle, bool)	Innermost	0.0025311959907413	0.00072406209073961	0.00	0.0012707218993455	0.0025311959907413	0.070000000298023	0.019999999552965	0.04	0.035000000149012	0.070000000298023	0.0013830492971465	0.00039537716656923	0.00	0.00069177756085992	0.0013831676915288	31
15349	libgromacs_mpi.so.7 - pme_spread.cpp:477-1011,stl_algobase.h:238-262,stl_vector.h:1145-1263	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted]	Outermost	0.0025311957579106	0.0010908204130828	0.00	0.0027100606821477	0.0039829071611166	0.00999999884516	0.0049999998882413	0.01	0.0099999997764826	0.014999999664724	0.0013830491807312	0.00059292186051607	0.00	0.0014819500502199	0.0021727026905864	31
15350	libgromacs_mpi.so.7 - pme_spread.cpp:538-702,stl_algobase.h:238-238,stl_vector.h:1145-1145	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted]	InBetween	0.0023503960110247	0.00071843730984256	0.00	0.0015917741693556	0.0027270510327071	0.00999999884516	0.0049999998882413	0.01	0.00999999884516	0.015000000596046	0.0012842599535361	0.00039482282591052	0.00	0.00088774238247424	0.0014823047677055	31
1721	libgromacs_mpi.so.7 - grid.h:262-262,range.h:84-84,grid.cpp:1462-1466	Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t)	Single	0.0021695964969695	0.0010816266294569	0.00	0.0021784345153719	0.0034305918961763	0.060000002384186	0.029999997466803	0.06	0.059999998658895	0.094999991357327	0.0011854708427563	0.00059266900643706	0.00	0.001185510889627	0.0018774131312966	31
1586	libgromacs_mpi.so.7 - atomdata.cpp:685-691	nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)	Innermost	0.0021695964969695	0.00036173063563183	0.00	0.0012618977343664	0.0021695964969695	0.060000002384186	0.0099999997764826	0.03	0.034999996423721	0.060000002384186	0.0011854708427563	0.00019755672838073	0.00	0.00069144711596891	0.0011854708427563	31
3887	libgromacs_mpi.so.7 - arrayref.h:82-82,partition.cpp:2517-2519	gmx::dd_partition_system(_IO_FILE, gmx::MDLogger const&, long, t_commrec const, bool, int, t_state, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession, pull_t, t_state, gmx::ForceBuffers, gmx::MDAtoms, gmx_localtop_t, t_forcerec, gmx::VirtualSitesHandler, gmx::Constraints, t_nrnb, gmx_wallcycle, bool)	Innermost	0.0019887967500836	0.0005390826263465	0.00	0.0014480529353023	0.0028966818936169	0.055000003427267	0.015000000596046	0.04	0.03999999910593	0.07999999076128	0.0010866816155612	0.00029601374990307	0.00	0.00079046643804759	0.0015811682678759	31
13296	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,arrayref.h:82-82,lincs.cpp:1773-2151,listoflists.h:145-146,stl_vector.h:1126-1263	gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const, gmx::Lincs)	InBetween	0.0019887965172529	0.00090230721980333	0.00	0.0027253921143711	0.003798171877861	0.054999995976686	0.025000000372529	0.07	0.074999995529652	0.10500001162291	0.0010866813827306	0.00049422966549173	0.00	0.001482289400883	0.0020743457134813	31
3895	libgromacs_mpi.so.7 - arrayref.h:82-82,partition.cpp:2517-2519	gmx::dd_partition_system(_IO_FILE, gmx::MDLogger const&, long, t_commrec const, bool, int, t_state, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession, pull_t, t_state, gmx::ForceBuffers, gmx::MDAtoms, gmx_localtop_t, t_forcerec, gmx::VirtualSitesHandler, gmx::Constraints, t_nrnb, gmx_wallcycle, bool)	Innermost	0.0019887965172529	0.00108517636545	0.00	0.0027153275441378	0.0039774491451681	0.054999995976686	0.029999999329448	0.07	0.075000002980232	0.10999999195337	0.0010866813827306	0.00059278111439198	0.00	0.0014816601760685	0.0021720493678004	31
3194	libgromacs_mpi.so.7 - pairlist.cpp:272-276	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.0019887965172529	0.0014481748221442	0.00	0.0027170046232641	0.0037981171626598	0.0049999998882413	0.0049999998882413	0.01	0.0099999997764826	0.014999999664724	0.0010866813827306	0.0007899870397523	0.00	0.0014820055803284	0.0020747340749949	31
15401	libgromacs_mpi.so.7 - pme_spread.cpp:165-167	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.18]	Innermost	0.0019887965172529	0.00072397477924824	0.00	0.001628692029044	0.0025278045795858	0.0049999998882413	0.0049999998882413	0.01	0.0050000003539026	0.014999999664724	0.0010866813827306	0.00039518665289506	0.00	0.0008891093893908	0.0013833570992574	31
15444	libgromacs_mpi.so.7 - fft5d.cpp:918-1391	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	InBetween	0.0019887965172529	0.001078165252693	0.00	0.0018063398310915	0.0056596412323415	0.0049999998882413	0.00499999942258	0.01	0.00999999884516	0.010000000707805	0.0010866813827306	0.00059202749980614	0.00	0.00098744279239327	0.0031564170494676	31
4851	libgromacs_mpi.so.7 - pbc_simd.cpp:59-61	set_pbc_simd(t_pbc const, float)	Single	0.0019887965172529	0.00036054223892279	0.00	0.0014435544144362	0.0052501955069602	0.0049999998882413	0.0049999998882413	0.01	0.0050000003539026	0.014999999664724	0.0010866813827306	0.00019755633547902	0.00	0.00078995432704687	0.0028640169184655	31
3902	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,partition.cpp:2552-2557	gmx::dd_partition_system(_IO_FILE, gmx::MDLogger const&, long, t_commrec const, bool, int, t_state, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession, pull_t, t_state, gmx::ForceBuffers, gmx::MDAtoms, gmx_localtop_t, t_forcerec, gmx::VirtualSitesHandler, gmx::Constraints, t_nrnb, gmx_wallcycle, bool)	Innermost	0.001807997119613	0.00018079314031638	0.00	0.0012637409381568	0.0021736037451774	0.050000004470348	0.0049999998882413	0.03	0.034999996423721	0.060000002384186	0.00098789238836616	9.8729513410944e-05	0.00	0.00069120997795835	0.0011856044875458	31
3178	libgromacs_mpi.so.7 - pairlist.cpp:1252-1255	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.0018079968867823	0.00071877683512866	0.00	0.0014480529353023	0.0023620063439012	0.0049999998882413	0.00499999942258	0.01	0.0050000003539026	0.014999999664724	0.00098789227195084	0.00039468501927331	0.00	0.00079046643804759	0.00128469907213	31
13287	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,lincs.cpp:1614-1614,stl_algobase.h:931-931	gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const, gmx::Lincs)	Single	0.0016271972563118	0.00054459512466565	0.00	0.0016172478208318	0.0021695178002119	0.044999998062849	0.014999998733401	0.04	0.044999994337559	0.059999998658895	0.00088910310296342	0.0002964760933537	0.00	0.00088804127881303	0.0011861509410664	31
3168	libgromacs_mpi.so.7 - stl_algobase.h:918-919	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.0016271972563118	0.00017969420878217	0.00	0.00072108447784558	0.0019822262693197	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00088910310296342	9.8671254818328e-05	0.00	0.00039503478910774	0.0010863485513255	31
1693	libgromacs_mpi.so.7 - grid.cpp:816-889	Nbnxm::Grid::fillCell(Nbnxm::GridSetData, nbnxn_atomdata_t, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)	Outermost	0.0016271972563118	0.0005305913509801	0.00	0.0012726238928735	0.0028871088288724	0.0049999998882413	0.00499999942258	0.01	0.0050000003539026	0.010000000707805	0.00088910310296342	0.00029591409838758	0.00	0.00069176108809188	0.001580139156431	31
3832	libgromacs_mpi.so.7 - stl_algobase.h:386-388	void std::vector >::_M_range_insert >(__gnu_cxx::__normal_iterator > >, gmx::ArrayRefIter, gmx::ArrayRefIter, std::forward_iterator_tag)	Single	0.0016271972563118	0.0003620310453698	0.00	0.0014483297709376	0.0027030357159674	0.00999999884516	0.0049999998882413	0.01	0.0050000003539026	0.014999999664724	0.00088910310296342	0.00019768858328462	0.00	0.00079034065129235	0.0014813843881711	31
14821	libgromacs_mpi.so.7 - bonded.cpp:196-2327	float (anonymous namespace)::idihs<(BondedKernelFlavor)2>(int, int const, t_iparams const, float const () [3], float () [4], float () [3], t_pbc const, float, float, gmx::ArrayRef, t_fcdata, t_disresdata, t_oriresdata, int*)	Single	0.0016271972563118	0.0012572653358802	0.00	0.002167607890442	0.0038011386059225	0.0049999998882413	0.0049999998882413	0.01	0.010000000707805	0.029999999329448	0.00088910310296342	0.00069094001082703	0.00	0.0011853403411806	0.0020746777299792	31
13362	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,lincs.cpp:1942-1947,stl_vector.h:1126-1126	gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const, gmx::Lincs) [clone .extracted]	Innermost	0.0014463976258412	0.00036126800114289	0.00	0.00090901699149981	0.0018153170822188	0.0099999997764826	0.00499999942258	0.01	0.0049999998882413	0.010000000707805	0.00079031387576833	0.00019748858176172	0.00	0.00049422966549173	0.00098825362510979	31
13359	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,lincs.cpp:1950-1955,stl_vector.h:1126-1126	gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const, gmx::Lincs) [clone .extracted]	Innermost	0.0014463976258412	0.00018067071505357	0.00	0.0016271382337436	0.0027095095720142	0.0099999997764826	0.00499999942258	0.01	0.0050000003539026	0.014999999664724	0.00079031387576833	9.8819306003861e-05	0.00	0.00088856561342254	0.0014811640139669	31
12741	libgromacs_mpi.so.7 - calc_verletbuf.cpp:162-176	getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)	Innermost	0.0014463976258412	0.00017960932746064	0.00	0.00072416488546878	0.0015917741693556	0.03999999910593	0.00499999942258	0.02	0.019999999552965	0.044999994337559	0.00079031387576833	9.8705706477631e-05	0.00	0.00039519075653516	0.00088774238247424	31
3794	libgromacs_mpi.so.7 - stl_algo.h:574-579,localtopology.cpp:103-103	int make_bondeds_zone(gmx_reverse_top_t const&, gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, std::vector > const&, bool, int const, bool, float, t_pbc const, gmx::ArrayRef const>, t_iparams const, InteractionDefinitions, int, gmx::Range const&)	Innermost	0.0014463976258412	0.0012572653358802	0.00	0.0021666898392141	0.003801894839853	0.00999999884516	0.0049999998882413	0.01	0.0099999997764826	0.014999998733401	0.00079031387576833	0.00069069885648787	0.00	0.0011855599004775	0.0020752833224833	31
13368	libgromacs_mpi.so.7 - lincs.cpp:1251-1324,stl_vector.h:1126-1126	gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef, float) [clone .extracted]	InBetween	0.0012655978789553	0.00036172542604618	0.00	0.0010812144028023	0.0018169278046116	0.00999999884516	0.00499999942258	0.01	0.0049999998882413	0.014999999664724	0.00069152459036559	0.00019759369024541	0.00	0.00059237709501758	0.00098805862944573	31
88	gmx_mpi -	__intel_avx_rep_memset	Single	0.0012655978789553	0.00036040475242771	0.00	0.0012632301077247	0.0018141436157748	0.0049999998882413	0.00499999942258	0.01	0.0050000003539026	0.01999999769032	0.00069152459036559	0.00019751791842282	0.00	0.00069131451891735	0.00098808296024799	31
13285	libgromacs_mpi.so.7 - lincs.cpp:1629-1632,bitmask.h:136-136,array:203-203	gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const, gmx::Lincs)	Innermost	0.0012655978789553	0.00054133293451741	0.00	0.0010812144028023	0.0023583865258843	0.034999996423721	0.014999998733401	0.03	0.029999995604157	0.064999997615814	0.00069152459036559	0.00029623284353875	0.00	0.00059255381347612	0.0012845078017563	31
13282	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,lincs.cpp:1678-1678,stl_algobase.h:931-931	gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const, gmx::Lincs)	Single	0.0012655978789553	0.00036338559584692	0.00	0.001083803945221	0.0016293710796162	0.034999996423721	0.0099999997764826	0.03	0.029999999329448	0.04500000551343	0.00069152459036559	0.00019761174917221	0.00	0.00059251877246425	0.00088930112542585	31
15642	libgromacs_mpi.so.7 - stl_iterator.h:1077-1244,vec.h:204-328,commrec.h:171-171,unique_ptr.h:199-487,checkpointhandler.h:107-132,shared_ptr_base.h:1666-1666,enumerationhelpers.h:279-279,arrayref.h:72-311,new_allocator.h:168-168,move.h:198-198,stat.h:79-81,stophandler.h:102-179,md.cpp:228-2032,wallcycle.h:211-312,cyclecounter.h:182-188,std_function.h:247-591,optional:127-127,awh.h:257-257,arrayrefwithpadding.h:101-155,nrnb.h:187-187,resethandler.h:128-167,stl_algobase.h:398-398,stl_vector.h:366-1263	gmx::LegacySimulator::do_md()	InBetween	0.0012655978789553	0.00017686378851067	0.00	0.00072614487726241	0.0017960933037102	0.034999996423721	0.00499999942258	0.02	0.019999999552965	0.049999993294477	0.00069152459036559	9.8638032795861e-05	0.00	0.00039530149661005	0.00098705699201673	31
12798	libgromacs_mpi.so.7 - constr.h:220-220,constr.cpp:879-918	gmx::makeAtomsToConstraintsList(int, gmx::ArrayRef, gmx::ArrayRef, gmx::FlexibleConstraintTreatment)	Single	0.0012655978789553	0.00018102185276803	0.00	0.00089628668501973	0.0016352352686226	0.034999996423721	0.0049999998882413	0.02	0.024999996647239	0.044999998062849	0.00069152459036559	9.8748379969038e-05	0.00	0.00049372139619663	0.00088925287127495	31
3642	libgromacs_mpi.so.7 - hashedmap.h:274-281,domdec_constraints.cpp:528-534,stl_vector.h:1145-1145	dd_make_local_constraints(gmx_domdec_t, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints, int, gmx::ArrayRef)	InBetween	0.0010847982484847	0.00017686378851067	0.00	0.00054312573047355	0.0010902669746429	0.030000001192093	0.00499999942258	0.02	0.014999999664724	0.030000001192093	0.00059273542137817	9.8638032795861e-05	0.00	0.00029645943141077	0.00059284979943186	30
1617	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-182,atomdata.cpp:1053-1223,arrayref.h:82-85,bitmask.h:154-154,stl_vector.h:990-1258	nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]	Outermost	0.0010847982484847	0.0003630634455476	0.00	0.0012631101999432	0.0021725113037974	0.014999999664724	0.00499999942258	0.01	0.0050000003539026	0.014999999664724	0.00059273542137817	0.00019765074830502	0.00	0.00069131091004238	0.0011858760844916	31
3166	libgromacs_mpi.so.7 - pairlist.cpp:1981-1985,stl_vector.h:1126-1126	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.0010847982484847	0.0003619315684773	0.00	0.0010812144028023	0.0016352352686226	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00059273542137817	0.00019757986592595	0.00	0.00059255381347612	0.00088930112542585	31
3667	libgromacs_mpi.so.7 - hashedmap.h:274-282,new_allocator.h:147-187,ga2la.h:112-126,stl_uninitialized.h:1114-1126,domdec_constraints.cpp:272-280,vector.tcc:469-523,stl_algobase.h:262-262,stl_vector.h:378-1899	dd_make_local_constraints(gmx_domdec_t, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints, int, gmx::ArrayRef) [clone .extracted]	InBetween	0.0010847982484847	0.00018067071505357	0.00	0.00090768106747419	0.0019895185250789	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.010000000707805	0.00059273542137817	9.8819306003861e-05	0.00	0.00049398426199332	0.0010865620570257	31
1610	libgromacs_mpi.so.7 - grid.h:233-266,atomdata.cpp:993-1015,stl_vector.h:1145-1263	nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::AtomLocality, float const () [3], nbnxn_atomdata_t) [clone .extracted]	Outermost	0.0010847982484847	0.00018044430180453	0.00	0.00054271300905384	0.0010847982484847	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.010000000707805	0.00059273542137817	9.8758697276935e-05	0.00	0.00029623898444697	0.00059273542137817	30
3169	libgromacs_mpi.so.7 - stl_algobase.h:918-919	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.00090399844339117	0.00018020237621386	0.00	0.00072612689109519	0.0014480529353023	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00049394613597542	9.8758959211409e-05	0.00	0.00039517032564618	0.00079035345697775	31
15451	libgromacs_mpi.so.7 - fft5d.cpp:854-1369	fft5d_execute(fft5d_plan_t, int, gmx_wallcycle)	InBetween	0.00090399844339117	0.00071702926652506	0.00	0.0016362307360396	0.0027129407972097	0.0049999998882413	0.0049999998882413	0.01	0.00999999884516	0.010000000707805	0.00049394613597542	0.00039501246646978	0.00	0.00088959868298844	0.0014819528441876	31
13419	libgromacs_mpi.so.7 - mtop_lookup.h:93-106,stl_vector.h:1145-1145	atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef, int, gmx::MDAtoms*) [clone .extracted]	Innermost	0.00090399844339117	0.00036111500230618	0.00	0.00089847110211849	0.0023583867587149	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00049394613597542	0.00019751839863602	0.00	0.00049335631774738	0.0012845079181716	31
1613	libgromacs_mpi.so.7 - atomdata.cpp:1149-1268,atomdata.h:102-102,stl_vector.h:1126-1263	reduceForces(nbnxn_atomdata_t, gmx::AtomLocality, Nbnxm::GridSet const&, float () [3]) [clone .extracted]	Outermost	0.00090399844339117	0.00035372757702135	0.00	0.0014368746196851	0.0027152327820659	0.0049999998882413	0.0049999998882413	0.01	0.0050000003539026	0.010000000707805	0.00049394613597542	0.00019727606559172	0.00	0.00078964565182105	0.0014826643746346	31
79	gmx_mpi -	__intel_rtdd_indep	Single	0.00090399844339117	0.00018086271302309	0.00	0.0010816267458722	0.0017686379142106	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.010000000707805	0.00049394613597542	9.8796845122706e-05	0.00	0.00059237709501758	0.00098638038616627	31
4071	libgromacs_mpi.so.7 - vec.h:204-206,redistribute.cpp:91-100,stl_vector.h:1126-1126	dd_redistribute_cg(_IO_FILE, long, gmx_domdec_t, int, t_state, t_forcerec, t_nrnb, int*)	Single	0.00090399844339117	0.00018044430180453	0.00	0.00036142714088783	0.0010884861694649	0.024999998509884	0.00499999942258	0.01	0.0099999993108213	0.030000001192093	0.00049394613597542	9.8758697276935e-05	0.00	0.00019753128435696	0.00059284979943186	26
12800	libgromacs_mpi.so.7 - constr.cpp:892-895	gmx::makeAtomsToConstraintsList(int, gmx::ArrayRef, gmx::ArrayRef, gmx::FlexibleConstraintTreatment)	Single	0.00090399844339117	0.00017969420878217	0.00	0.00054315096349456	0.0010859621688724	0.024999998509884	0.0049999998882413	0.01	0.014999999664724	0.029999997466803	0.00049394613597542	9.8671254818328e-05	0.00	0.00029639185231645	0.00059277995023876	30
13314	libgromacs_mpi.so.7 - lincs.cpp:1337-1342	gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef, float)	Single	0.00090399844339117	0.00036054223892279	0.00	0.00072345085209236	0.0018100660527125	0.024999998509884	0.00999999884516	0.02	0.019999999552965	0.049999993294477	0.00049394613597542	0.00019745902682189	0.00	0.00039503679727204	0.00098794174846262	31
3898	libgromacs_mpi.so.7 - stl_algobase.h:386-388	gmx::dd_partition_system(_IO_FILE, gmx::MDLogger const&, long, t_commrec const, bool, int, t_state, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession, pull_t, t_state, gmx::ForceBuffers, gmx::MDAtoms, gmx_localtop_t, t_forcerec, gmx::VirtualSitesHandler, gmx::Constraints, t_nrnb, gmx_wallcycle, bool)	Innermost	0.0007231988129206	0.0005416032508947	0.00	0.0016212601331062	0.0026888600550592	0.019999999552965	0.014999998733401	0.04	0.044999994337559	0.075000002980232	0.00039515693788417	0.00029636977706105	0.00	0.00088867370504886	0.0014812968438491	30
4689	libgromacs_mpi.so.7 - mshift.cpp:455-712	mk_mshift(_IO_FILE, t_graph, PbcType, float const () [3], float const () [3])	InBetween	0.0007231988129206	0.00017686378851067	0.00	0.00036205814103596	0.00072612689109519	0.019999999552965	0.00499999942258	0.01	0.0099999997764826	0.019999999552965	0.00039515693788417	9.8638032795861e-05	0.00	0.0001976035637199	0.00039530149661005	28
13360	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,lincs.cpp:1950-1955,stl_vector.h:1126-1126	gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const, gmx::Lincs) [clone .extracted]	Innermost	0.0007231988129206	0.00035851463326253	0.00	0.00090529018780217	0.0021719243377447	0.00999999884516	0.00499999942258	0.01	0.0049999998882413	0.010000000707805	0.00039515693788417	0.00019745902682189	0.00	0.00049392879009247	0.0011855599004775	31
3880	libgromacs_mpi.so.7 - stl_iterator.h:1244-1244,ga2la.h:156-158	gmx::dd_partition_system(_IO_FILE, gmx::MDLogger const&, long, t_commrec const, bool, int, t_state, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession, pull_t, t_state, gmx::ForceBuffers, gmx::MDAtoms, gmx_localtop_t, t_forcerec, gmx::VirtualSitesHandler, gmx::Constraints, t_nrnb, gmx_wallcycle, bool)	Innermost	0.0007231988129206	0.00017925731663126	0.00	0.00054510595509782	0.0014469017041847	0.019999999552965	0.00499999942258	0.02	0.014999999664724	0.03999999538064	0.00039515693788417	9.8753116617445e-05	0.00	0.00029653530509677	0.00079037476098165	30
1705	libgromacs_mpi.so.7 - vectypes.h:122-122,grid.cpp:385-387	Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)	Innermost	0.0007231988129206	0.00018067071505357	0.00	0.00072550479671918	0.0014490692410618	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.010000000707805	0.00039515693788417	9.8778364190366e-05	0.00	0.00039518701669294	0.00079040304990485	30
4741	libgromacs_mpi.so.7 - vec.h:204-206,functions.h:321-321,pbc.cpp:90-574,stl_algobase.h:238-238	low_set_pbc(t_pbc, PbcType, int const, float const (*) [3])	InBetween	0.0007231988129206	0.00018027111946139	0.00	0.00090278743300587	0.0012578596360981	0.019999999552965	0.00499999942258	0.02	0.025000000372529	0.035000003874302	0.00039515693788417	9.8778167739511e-05	0.00	0.00049388676416129	0.00069127191090956	31
13573	libgromacs_mpi.so.7 - settle.cpp:231-240	gmx::SettleData::setConstraints(InteractionList const&, int, gmx::ArrayRef, gmx::ArrayRef)	Single	0.0007231988129206	0.00018020237621386	0.00	0.00054524431470781	0.0010860395850614	0.019999999552965	0.0049999998882413	0.02	0.015000000130385	0.029999999329448	0.00039515693788417	9.8758959211409e-05	0.00	0.00029645943141077	0.00059277995023876	30
3120	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:56-262,stl_iterator.h:1077-1228,impl_x86_avx_512_simd_float.h:58-394,vec.h:204-206,grid.h:233-299,iterator_interface.hpp:305-459,pairsearch.h:79-84,clusterdistancekerneltype.h:66-74,functions.h:321-484,unique_ptr.h:199-199,pairlist.cpp:152-4018,smalloc.h:370-377,arrayref.h:78-82,nbnxm_geometry.h:59-64,new_allocator.h:147-187,pairlist.h:179-179,bitmask.h:142-142,stl_uninitialized.h:667-1126,gridset.h:135-168,ishift.h:59-60,cmath:466-466,stl_construct.h:119-119,cyclecounter.h:182-188,pairlist_simd_2xmm.h:63-242,atomdata.h:258-258,vector.tcc:637-707,boundingboxes.h:98-98,listoflists.h:119-146,impl_x86_avx_512_util_float.h:371-376,stl_algobase.h:238-1128,stl_vector.h:378-1936	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Outermost	0.0007231988129206	0.00017960932746064	0.00	0.00036142714088783	0.0007231988129206	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	0.00039515693788417	9.8671254818328e-05	0.00	0.00019753604283324	0.00039515693788417	26
15090	libgromacs_mpi.so.7 - stl_iterator.h:1077-1228,arrayref.h:72-72,pme.cpp:1224-1434,wallcycle.h:211-313,cyclecounter.h:182-188,array:203-203,nrnb.h:187-187	gmx_pme_do(gmx_pme_t, gmx::ArrayRef const>, gmx::ArrayRef >, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, float const () [3], t_commrec const, int, int, t_nrnb, gmx_wallcycle, float () [3], float () [3], float, float, float, float, float, float*, gmx::StepWorkload const&)	Single	0.00054239912424237	0.00017969420878217	0.00	0.0001815362193156	0.00072565744630992	0.015000000596046	0.00499999942258	0.01	0.0049999998882413	0.019999999552965	0.00029636771068908	9.8671254818328e-05	0.00	9.8805874586105e-05	0.00039523321902379	21
4075	libgromacs_mpi.so.7 - redistribute.cpp:679-703,array:203-203,stl_vector.h:990-1936	dd_redistribute_cg(_IO_FILE, long, gmx_domdec_t, int, t_state, t_forcerec, t_nrnb, int*)	Single	0.00054239912424237	0.00018100661691278	0.00	0.00072386313695461	0.0018067072378471	0.015000000596046	0.00499999942258	0.02	0.01999999769032	0.050000000745058	0.00029636771068908	9.8748379969038e-05	0.00	0.0003951093822252	0.00098819308914244	31
3455	libgromacs_mpi.so.7 - vec.h:284-284,functions.h:321-321,reversetopology.h:114-114,computemultibodycutoffs.cpp:76-116,stl_vector.h:990-990	dd_bonded_cg_distance(gmx::MDLogger const&, gmx_mtop_t const&, t_inputrec const&, gmx::ArrayRef const>, float const () [3], gmx::DDBondedChecking, float, float*)	InBetween	0.00054239912424237	0.00018102185276803	0.00	0.0003630679420894	0.0010851919651031	0.015000000596046	0.00499999942258	0.01	0.0099999997764826	0.030000001192093	0.00029636771068908	9.8748379969038e-05	0.00	0.00019766966579482	0.00059267022879794	28
4067	libgromacs_mpi.so.7 - redistribute.cpp:133-143,hashedmap.h:229-255,ga2la.h:99-101,stl_vector.h:1126-1126	dd_redistribute_cg(_IO_FILE, long, gmx_domdec_t, int, t_state, t_forcerec, t_nrnb, int*)	Outermost	0.00054239912424237	0.00018020237621386	0.00	0.00054133293451741	0.0012380465632305	0.015000000596046	0.00499999942258	0.01	0.014999999664724	0.034999996423721	0.00029636771068908	9.8744290880859e-05	0.00	0.0002962451253552	0.00069046625867486	31
1740	libgromacs_mpi.so.7 - grid.h:233-266,gridset.cpp:121-128,stl_vector.h:1126-1126	Nbnxm::GridSet::setLocalAtomOrder()	Outermost	0.00054239912424237	0.00017925731663126	0.00	0.00018113365513273	0.00054239912424237	0.015000000596046	0.00499999942258	0.01	0.0049999998882413	0.015000000596046	0.00029636771068908	9.8671254818328e-05	0.00	9.8805874586105e-05	0.00029636771068908	13
1688	libgromacs_mpi.so.7 - grid.cpp:921-923	Nbnxm::Grid::fillCell(Nbnxm::GridSetData, nbnxn_atomdata_t, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)	Single	0.00054239912424237	0.00017686378851067	0.00	0.00054289732361212	0.001267108717002	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.010000000707805	0.00029636771068908	9.8638032795861e-05	0.00	0.00029646093025804	0.00069191009970382	29
4790	libgromacs_mpi.so.7 - pbc.cpp:860-862	pbc_dx_aiuc(t_pbc const, float const, float const, float)	Single	0.00054239912424237	0.00017969420878217	0.00	0.00036173063563183	0.00054541020654142	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00029636771068908	9.8671254818328e-05	0.00	0.0001975546911126	0.00029646093025804	21
4527	libgromacs_mpi.so.7 - threaded_force_buffer.cpp:92-94	gmx::ThreadForceBuffer::clearForcesAndEnergies()	Single	0.00054239912424237	0.00017686378851067	0.00	0.0001810496323742	0.00054460862884298	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	0.00029636771068908	9.8638032795861e-05	0.00	9.8801781859947e-05	0.0002964579325635	20
3666	libgromacs_mpi.so.7 - mtop_lookup.h:93-106,stl_vector.h:1145-1145	dd_make_local_constraints(gmx_domdec_t, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints, int, gmx::ArrayRef) [clone .extracted]	Innermost	0.00054239912424237	0.00018020237621386	0.00	0.00035921865492128	0.00054460862884298	0.0049999998882413	0.0049999989569187	0.01	0.0049999998882413	0.00999999884516	0.00029636771068908	9.8744290880859e-05	0.00	0.00019741141295526	0.00029642489971593	27
3207	libgromacs_mpi.so.7 - stl_iterator.h:1077-1077,iterator_interface.hpp:305-305,pairlist.cpp:3613-3728,new_allocator.h:187-187,bitmask.h:142-142,array:277-277,stl_algobase.h:931-931,stl_vector.h:990-1289	rebalanceSimpleLists(gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef) [clone .extracted]	Outermost	0.00054239912424237	0.00017686378851067	0.00	0.00036310715950094	0.00090278743300587	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00029636771068908	9.8638032795861e-05	0.00	0.00019761417934205	0.00049405614845455	26
14935	libgromacs_mpi.so.7 - utilities.h:57-57,manage_threading.cpp:351-351	setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone .extracted]	Innermost	0.00054239912424237	0.00017686378851067	0.00	0.0001810155226849	0.00054239912424237	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	0.00029636771068908	9.8638032795861e-05	0.00	9.8797689133789e-05	0.00029636771068908	19
1679	libgromacs_mpi.so.7 - grid.cpp:531-536,stl_algobase.h:238-238	Nbnxm::Grid::fillCell(Nbnxm::GridSetData, nbnxn_atomdata_t, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)	Single	0.00054239912424237	0.00018063400057144	0.00	0.00090736517449841	0.002172494539991	0.00499999942258	0.00499999942258	0.01	0.0049999998882413	0.014999999664724	0.00029636771068908	9.8744290880859e-05	0.00	0.00049395626410842	0.0011851103045046	30
15188	libgromacs_mpi.so.7 - pme_grid.cpp:529-539	unwrap_periodic_pmegrid(gmx_pme_t, float) [clone .extracted]	Outermost	0.00054239912424237	0.00018113365513273	0.00	0.00054359165369533	0.001444275258109	0.00499999942258	0.00499999942258	0.01	0.005000000121072	0.0099999997764826	0.00029636771068908	9.8800381238107e-05	0.00	0.00029645943141077	0.00079038151307032	28
13733	libgromacs_mpi.so.7 - iterator_interface.hpp:305-305,update.cpp:1637-1641	gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef, t_state, gmx_wallcycle, bool) [clone .extracted]	Single	0.00054239912424237	0.00018027111946139	0.00	0.00036208244273439	0.0014536894159392	0.00499999942258	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00029636771068908	9.8778167739511e-05	0.00	0.00019768858328462	0.0007902187644504	27
13413	libgromacs_mpi.so.7 - vec.h:328-335,iterator_interface.hpp:305-305,md_support.cpp:113-157,vectypes.h:122-122	calc_ke_part_normal(gmx::ArrayRef const>, t_grpopts const, t_mdatoms const, gmx_ekindata_t, t_nrnb, bool) [clone .extracted]	Outermost	0.00054239912424237	0.00017960932746064	0.00	0.00036183110205457	0.0014544272562489	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	0.00029636771068908	9.8705706477631e-05	0.00	0.0001975841150852	0.00079056253889576	28
3164	libgromacs_mpi.so.7 - pairlist.cpp:1991-1995,stl_vector.h:1126-1126	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.0003615994064603	0.00017686378851067	0.00	0.0010776560520753	0.0023599124979228	0.00499999942258	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00019757846894208	9.8638032795861e-05	0.00	0.00059223431162536	0.0012847299221903	31
3157	libgromacs_mpi.so.7 - grid.h:251-251,pairlist.cpp:2778-2781	PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef, nbnxn_atomdata_t, gmx::ListOfLists const&, int, t_nrnb, SearchCycleCounting*) [clone .extracted.68]	Innermost	0.0003615994064603	0.00017686378851067	0.00	0.00035851463326253	0.00054301985073835	0.00499999942258	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	0.00019757846894208	9.8638032795861e-05	0.00	0.00019750623323489	0.00029638258274645	19
1604	libgromacs_mpi.so.7 - atomdata.cpp:125-127	nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)	Innermost	0.0003615994064603	0.00017686378851067	0.00	0.00072408741107211	0.0017960933037102	0.0099999997764826	0.00499999942258	0.02	0.019999999552965	0.049999993294477	0.00019757846894208	9.8638032795861e-05	0.00	0.00039517672848888	0.00098705699201673	31
3894	libgromacs_mpi.so.7 - stl_algobase.h:386-388	gmx::dd_partition_system(_IO_FILE, gmx::MDLogger const&, long, t_commrec const, bool, int, t_state, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession, pull_t, t_state, gmx::ForceBuffers, gmx::MDAtoms, gmx_localtop_t, t_forcerec, gmx::VirtualSitesHandler, gmx::Constraints, t_nrnb, gmx_wallcycle, bool)	Innermost	0.0003615994064603	0.0003615994064603	0.00	0.0014444600092247	0.002352555282414	0.0099999997764826	0.0099999997764826	0.04	0.03999999538064	0.064999997615814	0.00019757846894208	0.00019757846894208	0.00	0.00079022691352293	0.0012842691503465	31
13293	libgromacs_mpi.so.7 - lincs.cpp:2229-2231	gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const, gmx::Lincs)	Single	0.0003615994064603	0.00017925731663126	0.00	0.00036195947905071	0.00108517636545	0.0099999997764826	0.00499999942258	0.01	0.0099999997764826	0.029999999329448	0.00019757846894208	9.8729513410944e-05	0.00	0.00019757916743402	0.00059278111439198	26
1595	libgromacs_mpi.so.7 - atomdata.cpp:801-803	nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)	Innermost	0.0003615994064603	0.00018055750115309	0.00	0.00072408741107211	0.0016172479372472	0.0099999997764826	0.00499999942258	0.02	0.019999999552965	0.045000001788139	0.00019757846894208	9.8778364190366e-05	0.00	0.00039518738049082	0.00088804139522836	29
4556	libgromacs_mpi.so.7 - vec.h:141-147,unique_ptr.h:199-199,threaded_force_buffer.cpp:353-355,stl_vector.h:1258-1258	gmx::ThreadedForceBuffer::reduce(gmx::ForceWithShiftForces, float, gmx_grppairener_t*, gmx::ArrayRef, gmx::StepWorkload const&, int)	Innermost	0.0003615994064603	0.00035938841756433	0.00	0.00090335361892357	0.0018180339829996	0.0099999997764826	0.00999999884516	0.03	0.025000000372529	0.050000000745058	0.00019757846894208	0.00019734250963666	0.00	0.00049389182822779	0.00098820321727544	31
4072	libgromacs_mpi.so.7 - vec.h:204-206,unique_ptr.h:199-199,redistribute.cpp:112-123,updategroupscog.h:116-116,stl_vector.h:1126-1145	dd_redistribute_cg(_IO_FILE, long, gmx_domdec_t, int, t_state, t_forcerec, t_nrnb, int*)	Single	0.0003615994064603	0.00018053440726362	0.00	0.00054541020654142	0.0012632301077247	0.0099999997764826	0.0049999998882413	0.02	0.015000000596046	0.035000000149012	0.00019757846894208	9.8778364190366e-05	0.00	0.0002964690211229	0.00069192150840536	29
4070	libgromacs_mpi.so.7 - vec.h:204-206,redistribute.cpp:91-100,stl_vector.h:1126-1126	dd_redistribute_cg(_IO_FILE, long, gmx_domdec_t, int, t_state, t_forcerec, t_nrnb, int*)	Single	0.0003615994064603	0.0001815362193156	0.00	0.00072285428177566	0.0014513148926198	0.0099999997764826	0.00499999942258	0.02	0.019999999552965	0.03999999910593	0.00019757846894208	9.8792581411544e-05	0.00	0.00039500299317296	0.00079046643804759	28
15404	libgromacs_mpi.so.7 - pme_spread.cpp:154-156	spread_on_grid(gmx_pme_t const, PmeAtomComm, pmegrids_t const, bool, bool, float, bool, int) [clone .extracted.18]	Innermost	0.0003615994064603	0.0003615994064603	0.00	0.00090482889208943	0.0017925733700395	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00019757846894208	0.0001975546911126	0.00	0.00049392879009247	0.00098753126803786	31
3234	libgromacs_mpi.so.7 - stl_algobase.h:918-919	std::vector, std::allocator > >::_M_fill_insert(__gnu_cxx::__normal_iterator*, std::vector, std::allocator > > >, unsigned long, std::array const&)	Single	0.0003615994064603	0.00017960932746064	0.00	0.00036126114719081	0.0012707535643131	0.00499999942258	0.00499999942258	0.01	0.0049999998882413	0.00999999884516	0.00019757846894208	9.8705706477631e-05	0.00	0.00019756740221055	0.0006915481062606	30
1718	libgromacs_mpi.so.7 - impl_x86_avx_512_simd4_float.h:84-182,grid.cpp:678-678	Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t)	Innermost	0.0003615994064603	0.00017686378851067	0.00	0.00054289732361212	0.0014368746196851	0.0099999997764826	0.00499999942258	0.02	0.014999999664724	0.03999999538064	0.00019757846894208	9.8638032795861e-05	0.00	0.00029638997511938	0.00078964565182105	31
4550	libgromacs_mpi.so.7 - unique_ptr.h:199-199,threaded_force_buffer.cpp:380-382,stl_vector.h:1126-1126	gmx::ThreadedForceBuffer::reduce(gmx::ForceWithShiftForces, float, gmx_grppairener_t*, gmx::ArrayRef, gmx::StepWorkload const&, int)	Innermost	0.0003615994064603	0.00017686378851067	0.00	0.00018133268895327	0.00054289732361212	0.0099999997764826	0.00499999942258	0.01	0.0049999998882413	0.014999999664724	0.00019757846894208	9.8638032795861e-05	0.00	9.8809843620984e-05	0.00029636977706105	22
13331	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-198,lincs.cpp:1155-1155	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Innermost	0.0003615994064603	0.00018020237621386	0.00	0.0003609057457652	0.00054507842287421	0.00499999942258	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	0.00019757846894208	9.8729513410944e-05	0.00	0.00019751789659494	0.0002964690211229	24
13581	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-452,settle.cpp:423-423,impl_x86_avx_512_util_float.h:114-153,stl_vector.h:1263-1263	gmx::csettle(gmx::SettleData const&, int, int, t_pbc const, gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float, gmx::ArrayRefWithPadding >, bool, float () [3], bool*)	Single	0.0003615994064603	0.00017960932746064	0.00	0.00018086531781591	0.00054459512466565	0.00499999942258	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	0.00019757846894208	9.8705706477631e-05	0.00	9.8805874586105e-05	0.0002964760933537	17
4080	libgromacs_mpi.so.7 - vec.h:193-198,redistribute.cpp:414-414	dd_redistribute_cg(_IO_FILE, long, gmx_domdec_t, int, t_state, t_forcerec, t_nrnb, int*) [clone .extracted]	Innermost	0.0003615994064603	0.00017969420878217	0.00	0.00018086271302309	0.0003615994064603	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0049999998882413	0.00019757846894208	9.8671254818328e-05	0.00	9.8778167739511e-05	0.00019757846894208	7
3241	libgromacs_mpi.so.7 - stl_iterator.h:1750-1750,new_allocator.h:187-187,stl_uninitialized.h:351-351	void std::vector > >::_M_realloc_insert(__gnu_cxx::__normal_iterator > > >, nbnxn_cj_t const&)	Single	0.0003615994064603	0.00017960932746064	0.00	0.00036226731026545	0.00090222153812647	0.00499999942258	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00019757846894208	9.8671254818328e-05	0.00	0.00019762248848565	0.00049379351548851	27
15193	libgromacs_mpi.so.7 - pme_grid.cpp:518-522	unwrap_periodic_pmegrid(gmx_pme_t, float) [clone .extracted.30]	InBetween	0.0003615994064603	0.00017925731663126	0.00	0.00036146385536994	0.00090901699149981	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	0.00019757846894208	9.8744290880859e-05	0.00	0.00019758341659326	0.00049410160863772	26
3810	libgromacs_mpi.so.7 - idef.h:245-247	int assignInteractionsForAtom(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 const>, InteractionDefinitions*, int, gmx::DDBondedChecking)	Innermost	0.0003615994064603	0.00017925731663126	0.00	0.00018103994807461	0.00054301985073835	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00019757846894208	9.8671254818328e-05	0.00	9.8820990388049e-05	0.00029639055719599	20
3639	libgromacs_mpi.so.7 - hashedmap.h:274-281,domdec_constraints.cpp:543-549,stl_vector.h:1145-1145	dd_make_local_constraints(gmx_domdec_t, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints, int, gmx::ArrayRef)	InBetween	0.0003615994064603	0.00017960932746064	0.00	0.00072667925269343	0.0016302027506754	0.0099999997764826	0.00499999942258	0.02	0.01999999769032	0.045000001788139	0.00019757846894208	9.8705706477631e-05	0.00	0.00039523432496935	0.00088920327834785	30
3637	libgromacs_mpi.so.7 - stl_iterator.h:1244-1244,hashedmap.h:290-293	dd_clear_local_constraint_indices(gmx_domdec_t*)	Single	0.0003615994064603	0.00017686378851067	0.00	0.00018104191985913	0.00036201323382556	0.0099999997764826	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	0.00019757846894208	9.8638032795861e-05	0.00	9.8814445664175e-05	0.00019758836424444	12
1741	libgromacs_mpi.so.7 - gridset.cpp:125-128	Nbnxm::GridSet::setLocalAtomOrder()	Innermost	0.0003615994064603	0.00018044430180453	0.00	0.00072317256126553	0.0014450720045716	0.0099999997764826	0.0049999998882413	0.02	0.01999999769032	0.03999999910593	0.00019757846894208	9.8758697276935e-05	0.00	0.00039499351987615	0.00078995432704687	31
3263	libgromacs_mpi.so.7 - prunekerneldispatch.cpp:68-86,clusterdistancekerneltype.h:66-74,arrayref.h:78-85	PairlistSet::dispatchPruneKernel(nbnxn_atomdata_t const*, gmx::ArrayRef const>) [clone .extracted]	Single	0.0003615994064603	0.00018020237621386	0.00	0.00036159284354653	0.0010863482020795	0.00499999942258	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	0.00019757846894208	9.8758959211409e-05	0.00	0.00019758589769481	0.00059293804224581	28
1603	libgromacs_mpi.so.7 - atomdata.cpp:125-127	nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)	Innermost	0.00018079970323015	0.00018063400057144	0.00	0.00018079970323015	0.0001810412213672	0.0049999998882413	0.0049999998882413	0.00	0.0049999998882413	0.0049999998882413	9.8789234471042e-05	9.8744290880859e-05	0.00	9.875919931801e-05	9.8789234471042e-05	3
3478	libgromacs_mpi.so.7 - distribute.cpp:436-442,new_allocator.h:147-187,stl_uninitialized.h:1114-1126,vector.tcc:469-523,stl_algobase.h:262-262,stl_vector.h:378-1899	distributeState(gmx::MDLogger const&, gmx_domdec_t, gmx_mtop_t const&, t_state, gmx_ddbox_t const&, t_state*)	Single	0.00018079970323015	0.00018053440726362	0.00	0.00018086531781591	0.00018141436157748	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0049999998882413	9.8789234471042e-05	9.8748379969038e-05	0.00	9.8794182122219e-05	9.8811244242825e-05	7
1694	libgromacs_mpi.so.7 - grid.cpp:855-857	Nbnxm::Grid::fillCell(Nbnxm::GridSetData, nbnxn_atomdata_t, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)	Innermost	0.00018079970323015	0.00017686378851067	0.00	0.00035938841756433	0.00054459512466565	0.00499999942258	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	9.8789234471042e-05	9.8638032795861e-05	0.00	0.00019734250963666	0.0002964760933537	17
1726	libgromacs_mpi.so.7 - grid.cpp:1400-1402,stl_vector.h:1126-1126	Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t)	Innermost	0.00018079970323015	0.00017686378851067	0.00	0.00018141436157748	0.00054541020654142	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.014999999664724	9.8789234471042e-05	9.8638032795861e-05	0.00	9.8808304755948e-05	0.00029646093025804	21
4791	libgromacs_mpi.so.7 - pbc.cpp:852-854	pbc_dx_aiuc(t_pbc const, float const, float const, float)	Single	0.00018079970323015	0.00017925731663126	0.00	0.00036148552317173	0.00090765854110941	0.00499999942258	0.00499999942258	0.01	0.0049999998882413	0.014999998733401	9.8789234471042e-05	9.8705706477631e-05	0.00	0.00019751789659494	0.0004941268125549	22
4552	libgromacs_mpi.so.7 - unique_ptr.h:199-199,threaded_force_buffer.cpp:365-367,stl_vector.h:1258-1258	gmx::ThreadedForceBuffer::reduce(gmx::ForceWithShiftForces, float, gmx_grppairener_t*, gmx::ArrayRef, gmx::StepWorkload const&, int)	Innermost	0.00018079970323015	0.00017925731663126	0.00	0.00036120512231718	0.00072614487726241	0.0049999998882413	0.00499999942258	0.01	0.0099999993108213	0.019999999552965	9.8789234471042e-05	9.8753116617445e-05	0.00	0.00019759453425649	0.00039517032564618	24
13333	libgromacs_mpi.so.7 - impl_x86_avx_512_simd_float.h:104-198,lincs.cpp:1098-1098	gmx::do_lincs(gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float const () [3], t_pbc, gmx::Lincs, int, gmx::ArrayRef, t_commrec const, bool, float, bool, float, gmx::ArrayRef >, bool, float () [3])	Single	0.00018079970323015	0.00017925731663126	0.00	0.000180939117854	0.00036226731026545	0.00499999942258	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	9.8789234471042e-05	9.8729513410944e-05	0.00	9.8790907941293e-05	0.00019760076247621	14
4686	libgromacs_mpi.so.7 - vec.h:167-245,mshift.cpp:454-775,iterator_interface.hpp:459-459,arrayref.h:82-82,listoflists.h:109-146,stl_vector.h:990-1263	mk_mshift(_IO_FILE, t_graph, PbcType, float const () [3], float const () [3])	InBetween	0.00018079970323015	0.00018044430180453	0.00	0.00036185640783515	0.0007245346205309	0.0049999998882413	0.0049999998882413	0.01	0.0099999997764826	0.01999999769032	9.8789234471042e-05	9.8758697276935e-05	0.00	0.00019759350834647	0.00039520152495243	24
4685	libgromacs_mpi.so.7 - mshift.cpp:654-656,iterator_interface.hpp:459-459,listoflists.h:145-145	mk_mshift(_IO_FILE, t_graph, PbcType, float const () [3], float const () [3])	Innermost	0.00018079970323015	0.00018079970323015	0.00	0.00018141436157748	0.00018180340703111	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0049999998882413	9.8789234471042e-05	9.8789234471042e-05	0.00	9.8808304755948e-05	9.882031736197e-05	3
3453	libgromacs_mpi.so.7 - vec.h:284-284,iterator_interface.hpp:459-459,functions.h:321-321,computemultibodycutoffs.cpp:76-133,listoflists.h:145-146	dd_bonded_cg_distance(gmx::MDLogger const&, gmx_mtop_t const&, t_inputrec const&, gmx::ArrayRef const>, float const () [3], gmx::DDBondedChecking, float, float*)	InBetween	0.00018079970323015	0.00018079314031638	0.00	0.00018079970323015	0.00018104261835106	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0049999998882413	9.8789234471042e-05	9.8729513410944e-05	0.00	9.8789234471042e-05	9.8823016742244e-05	3
3788	libgromacs_mpi.so.7 - stl_iterator.h:1077-1077,localtopology.cpp:346-346,stl_vector.h:1483-1483	dd_make_local_top(gmx_domdec_t const&, gmx_domdec_zones_t const&, int, float () [3], float, int const, t_forcerec, gmx::ArrayRef const>, gmx_mtop_t const&, gmx::ArrayRef, gmx_localtop_t*)	Innermost	0.00018079970323015	0.00017960932746064	0.00	0.0001810155226849	0.00018169279792346	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0049999998882413	9.8789234471042e-05	9.8705706477631e-05	0.00	9.8805874586105e-05	9.8845921456814e-05	7
13391	libgromacs_mpi.so.7 - vec.h:538-546,md_support.cpp:165-165	compute_globals(gmx_global_stat, t_commrec, t_inputrec const, t_forcerec, gmx_ekindata_t, gmx::ArrayRef const>, gmx::ArrayRef const>, float const () [3], t_mdatoms const, t_nrnb, t_vcm, gmx_wallcycle, gmx_enerdata_t, float () [3], float () [3], float () [3], float () [3], gmx::SimulationSignaller, float const () [3], bool, int, long, gmx::ObservablesReducer*)	Innermost	0.00018079970323015	0.00018044430180453	0.00	0.00054167245980352	0.0012618977343664	0.0049999998882413	0.00499999942258	0.02	0.014999999664724	0.034999996423721	9.8789234471042e-05	9.8729513410944e-05	0.00	0.00029627690673806	0.00069144711596891	29
4529	libgromacs_mpi.so.7 - threaded_force_buffer.cpp:92-94	gmx::ThreadForceBuffer::clearForcesAndEnergies()	Single	0.00018079970323015	0.00018053440726362	0.00	0.0001806523578125	0.0001810155226849	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0049999998882413	9.8789234471042e-05	9.8744290880859e-05	0.00	9.8804466688307e-05	9.8844291642308e-05	6
4528	libgromacs_mpi.so.7 - threaded_force_buffer.cpp:92-94	gmx::ThreadForceBuffer::clearForcesAndEnergies()	Single	0.00018079970323015	0.00018053440726362	0.00	0.00018127400835511	0.00036360681406222	0.00499999942258	0.00499999942258	0.00	0.00499999942258	0.0050000003539026	9.8789234471042e-05	9.8729513410944e-05	0.00	9.8807089671026e-05	0.00019764063472394	12
3641	libgromacs_mpi.so.7 - hashedmap.h:274-281,domdec_constraints.cpp:525-534,stl_vector.h:1145-1145	dd_make_local_constraints(gmx_domdec_t, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints, int, gmx::ArrayRef)	Outermost	0.00018079970323015	0.00017960932746064	0.00	0.00036054223892279	0.00072346127126366	0.0049999998882413	0.00499999942258	0.01	0.00999999884516	0.019999999552965	9.8789234471042e-05	9.8705706477631e-05	0.00	0.00019748858176172	0.00039511345676146	25
14936	libgromacs_mpi.so.7 - utilities.h:57-57,bitmask.h:136-136,threaded_force_buffer.h:110-110,listed_internal.h:74-74,array:203-203,manage_threading.cpp:351-367,stl_vector.h:990-1145	setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone .extracted]	InBetween	0.00018079970323015	0.00017686378851067	0.00	0.00018128717056243	0.00089847110211849	0.00499999942258	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	9.8789234471042e-05	9.8638032795861e-05	0.00	9.8834832897409e-05	0.00049335631774738	18
3785	libgromacs_mpi.so.7 - listoflists.h:192-194	dd_make_local_top(gmx_domdec_t const&, gmx_domdec_zones_t const&, int, float () [3], float, int const, t_forcerec, gmx::ArrayRef const>, gmx_mtop_t const&, gmx::ArrayRef, gmx_localtop_t*)	Innermost	0.00018079970323015	0.00018027111946139	0.00	0.00018096578423865	0.00054541020654142	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.014999998733401	9.8789234471042e-05	9.8748379969038e-05	0.00	9.8797689133789e-05	0.00029646093025804	11
13325	libgromacs_mpi.so.7 - vec.h:167-345,iterator_interface.hpp:459-459,std_abs.h:76-76,lincs.cpp:2337-2364,stl_vector.h:1145-1145	gmx::makeLincsDeviations(gmx::Lincs const&, gmx::ArrayRef const>, t_pbc const*)	Innermost	0.00018079970323015	0.00017969420878217	0.00	0.00018091555102728	0.00018169279792346	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	9.8789234471042e-05	9.8671254818328e-05	0.00	9.8792057542596e-05	9.8844291642308e-05	14
1759	libgromacs_mpi.so.7 - kernel_common.cpp:111-125	reduce_energies_over_lists(nbnxn_atomdata_t const, int, float, float*)	InBetween	0.00018079970323015	0.00017925731663126	0.00	0.00018096578423865	0.00036040475242771	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	9.8789234471042e-05	9.8671254818328e-05	0.00	9.8792581411544e-05	0.00019751791842282	13
1608	libgromacs_mpi.so.7 - iterator_interface.hpp:459-459,atomdata.cpp:1282-1285,arrayref.h:82-82,stl_vector.h:1145-1145	nbnxn_atomdata_add_nbat_fshift_to_fshift(nbnxn_atomdata_t const&, gmx::ArrayRef >)	Innermost	0.00018079970323015	0	0.00	0.00018099369481206	0.0007245346205309	0.0049999998882413	0	0.01	0.0049999998882413	0.01999999769032	9.8789234471042e-05	0	0.00	9.8811244242825e-05	0.00039520152495243	31
15272	libgromacs_mpi.so.7 - vec.h:538-546,pme_solve.cpp:193-195	get_pme_ener_vir_q(pme_solve_work_t, int, PmeOutput)	Single	0.00018079970323015	0.00017925731663126	0.00	0.00018096578423865	0.00036208523670211	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.00999999884516	9.8789234471042e-05	9.8705706477631e-05	0.00	9.8789932962973e-05	0.00019764603348449	9
13846	libgromacs_mpi.so.7 - vcm.cpp:287-292	void doStopComMotionLinear<3>(t_mdatoms const&, gmx::ArrayRef >, t_vcm const&)	Single	0.00018079970323015	0.00017960932746064	0.00	0.00072080950485542	0.001089217257686	0.00499999942258	0.00499999942258	0.01	0.0049999998882413	0.0099999997764826	9.8789234471042e-05	9.8705706477631e-05	0.00	0.00039503583684564	0.00059284979943186	31
13367	libgromacs_mpi.so.7 - arrayref.h:78-78,lincs.cpp:1248-1353,stl_vector.h:1126-1126	gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef, float) [clone .extracted]	Outermost	0.00018079970323015	0.00018055750115309	0.00	0.00018103994807461	0.0003630634455476	0.0049999998882413	0.0049999998882413	0.01	0.0049999998882413	0.0050000003539026	9.8789234471042e-05	9.8748379969038e-05	0.00	9.8827767942567e-05	0.00019769184291363	10
12782	libgromacs_mpi.so.7 - vec.h:328-328,calcvir.cpp:61-120	calc_vir(int, float const () [3], float const () [3], float () [3], bool, float const () [3]) [clone .extracted]	Outermost	0.00018079970323015	0.00018020237621386	0.00	0.00018086271302309	0.00018171117699239	0.00499999942258	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	9.8789234471042e-05	9.8758959211409e-05	0.00	9.8796845122706e-05	9.8825374152511e-05	11
5155	libgromacs_mpi.so.7 - idef.cpp:506-506,stl_vector.h:1603-1936	InteractionDefinitions::clear()	Single	0.00018079970323015	0.00018044430180453	0.00	0.00018104261835106	0.0010755439288914	0.00499999942258	0.0049999989569187	0.00	0.0049999998882413	0.0050000003539026	9.8789234471042e-05	9.8729513410944e-05	0.00	9.8823016742244e-05	0.00059251871425658	23
4850	libgromacs_mpi.so.7 - pbc_simd.cpp:59-61	set_pbc_simd(t_pbc const, float)	Single	0.00018079970323015	0.00018027111946139	0.00	0.00036208244273439	0.00090768106747419	0.00499999942258	0.00499999942258	0.01	0.0049999998882413	0.010000000707805	9.8789234471042e-05	9.8778167739511e-05	0.00	0.00019757986592595	0.00049396289978176	25
4538	libgromacs_mpi.so.7 - unique_ptr.h:199-199,new_allocator.h:147-187,basic_string.h:236-277,bitmask.h:154-191,stl_uninitialized.h:1114-1126,vector.tcc:469-523,array:277-277,threaded_force_buffer.cpp:272-301,stl_algobase.h:262-931,stl_vector.h:378-1899	gmx::ThreadedForceBuffer::setupReduction()	Outermost	0.00018079970323015	0.00017686378851067	0.00	0.00036106881452724	0.00072080950485542	0.0049999998882413	0.00499999942258	0.01	0.00999999884516	0.019999999552965	9.8789234471042e-05	9.8638032795861e-05	0.00	0.00019758516282309	0.00039503583684564	23
3829	libgromacs_mpi.so.7 - iterator_interface.hpp:305-305,arrayref.h:72-85,range.h:103-105,localtopology.cpp:845-905,stl_vector.h:990-1936	make_local_bondeds_excls(gmx_domdec_t const&, gmx_domdec_zones_t const&, gmx_mtop_t const&, gmx::ArrayRef, bool, int const, bool, float, t_pbc const, gmx::ArrayRef const>, InteractionDefinitions, gmx::ListOfLists) [clone .extracted]	Single	0.00018079970323015	0.00018053440726362	0.00	0.0001815362193156	0.00054317410103977	0.0049999998882413	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	9.8789234471042e-05	9.8778364190366e-05	0.00	9.8819306003861e-05	0.00029635726241395	15
1756	libgromacs_mpi.so.7 - bitmask.h:162-162,kernel_common.cpp:56-76	clearForceBuffer(nbnxn_atomdata_t*, int)	Single	0.00018079970323015	0.00017686378851067	0.00	0.00036139972507954	0.0018153621349484	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.010000000707805	9.8789234471042e-05	9.8638032795861e-05	0.00	0.00019755570974667	0.00098792579956353	28
1745	libgromacs_mpi.so.7 - gridset.cpp:212-217,arrayref.h:72-85,stl_vector.h:990-1258	Nbnxm::GridSet::putOnGrid(float const () [3], int, float const, float const, gmx::UpdateGroupsCog const, gmx::Range, float, gmx::ArrayRef, gmx::ArrayRef const>, int, int const, nbnxn_atomdata_t) [clone .extracted]	Single	0.00018079970323015	0.00017686378851067	0.00	0.00018090316007146	0.00018171117699239	0.00499999942258	0.00499999942258	0.00	0.0049999998882413	0.0050000003539026	9.8789234471042e-05	9.8638032795861e-05	0.00	9.8768272437155e-05	9.8845921456814e-05	12
1697	libgromacs_mpi.so.7 - grid.h:251-266,arrayref.h:72-72,range.h:84-84,grid.cpp:1032-1093,stl_vector.h:1126-1145	Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t, gmx::Range, gmx::ArrayRef)	Outermost	0.00018079970323015	0.00017925731663126	0.00	0.00018169279792346	0.00054167245980352	0.0049999998882413	0.0049999989569187	0.00	0.0049999998882413	0.0050000003539026	9.8789234471042e-05	9.8671254818328e-05	0.00	9.8825374152511e-05	0.00029643368907273	21
621	libgromacs_mpi.so.7 - move.h:197-199,inmemoryserializer.cpp:92-92	gmx::InMemoryDeserializer::doFloat(float*)	Single	0.00018079970323015	0.00017686378851067	0.00	0.00018104261835106	0.00054306554375216	0.0049999998882413	0.00499999942258	0.01	0.0049999998882413	0.014999999664724	9.8789234471042e-05	9.8638032795861e-05	0.00	9.8792581411544e-05	0.0002962451253552	19
3458	libgromacs_mpi.so.7 - vec.h:284-284,functions.h:321-321,computemultibodycutoffs.cpp:76-113	dd_bonded_cg_distance(gmx::MDLogger const&, gmx_mtop_t const&, t_inputrec const&, gmx::ArrayRef const>, float const () [3], gmx::DDBondedChecking, float, float*)	Innermost	0	0	0.00	0	0.00036054223892279	0	0	0.00	0	0.00999999884516	0	0	0.00	0	0.00019755633547902	31

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