options

Loops Index

162 loops have been discarded from the report because their coverage is lower than the threshold set by object_coverage_threshold (0.01%). It represents about 0% of the application. To include them, change the value of object_coverage_threshold in the experiment directory configuration file, then rerun the command with the additionnal parameter --force-static-analysis

▼Colums Filter

Level Coverage 1x52 (%) Max Time Over Threads 1x52 (s) Time w.r.t. Wall Time 1x52 (s) Nb Threads 1x52 GFLOPS 1x52 Vectorization Ratio (%) Vector Length Use (%) Speedup If No Scalar Integer Speedup If FP Vectorized Speedup If Fully Vectorized Speedup If Perfect Load Balancing 1x52 Stride 0 Stride 1 Stride n Stride Unknown Stride Indirect
Loop idSource LocationSource FunctionLevelCoverage 1x52 (%)Max Time Over Threads 1x52 (s)Time w.r.t. Wall Time 1x52 (s)Nb Threads 1x52GFLOPS 1x52Vectorization Ratio (%)Vector Length Use (%)Speedup If No Scalar IntegerSpeedup If FP VectorizedSpeedup If Fully VectorizedSpeedup If Perfect Load Balancing 1x52Stride 0Stride 1Stride nStride UnknownStride Indirect
1019libgromacs_mpi.so.7 - kernel_outer.h:590-590 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost17.723.923.08522289.461001001111.3320124
1017libgromacs_mpi.so.7 - kernel_outer.h:608-608 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost6.992.781.21522225.161001001112.420124
23109libgromacs_mpi.so.7 - fft5d.cpp:884-886fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost3.950.860.69520.0102511.24.81.300030
2755libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]void _INTERNALd02aa166::clearBufferFlagged<3>(nbnxn_atomdata_t const&, int, gmx::ArrayRef<float>)Innermost3.120.780.54520.00021.88115.331.501000
1026libgromacs_mpi.so.7 - kernel_outer.h:590-590 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost2.880.660.5522345.671001001111.3820124
22649libgromacs_mpi.so.7 - pme_gather.cpp:156-169 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Innermost2.620.690.4652406.6588.8979.17111.061.5702040
23002libgromacs_mpi.so.7 - pme_spread.cpp:445-447L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_910__par_region0_2_13Single1.630.440.28521.48012.511.29.61.6302000
23028libgromacs_mpi.so.7 - pme_spread.cpp:639-641_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost1.480.450.26522.04012.51181.802000
1024libgromacs_mpi.so.7 - kernel_outer.h:608-608 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.190.50.21522229.391001001112.520124
23004libgromacs_mpi.so.7 - pme_spread.cpp:104-145 [...]_INTERNALef3c2910::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single1.110.280.195241.133.1313.671.291.581.5614107
23034libgromacs_mpi.so.7 - pme_spread.cpp:275-292 [...]_INTERNALef3c2910::make_bsplines(float**, float**, int, float (*) [3], int, int const*, float const*, bool)Outermost1.10.360.1952330.2626.6222.321.411.417.572NANANANANA
2252libgromacs_mpi.so.7 - atomdata.cpp:1122-1221 [...]L__ZN17_INTERNAL95fec57337nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1188__par_region0_2_60Innermost1.010.310.184913.061001001111.7201001
22650libgromacs_mpi.so.7 - pme_gather.cpp:76-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost0.920.270.1652455.6933.3327.472.21.525.591.8NANANANANA
23046libgromacs_mpi.so.7 - pme_spread.cpp:331-400 [...]_INTERNALef3c2910::spread_coefficients_bsplines_thread(pmegrid_t const*, PmeAtomComm const*, splinedata_t*, pme_spline_work*)Outermost0.890.250.1652405.0460.8736.961.821.664.011.67NANANANANA
1020libgromacs_mpi.so.7 - kernel_outer.h:584-587 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.780.270.14522269.8098.9699.131112.0820172
19734libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]_INTERNAL661916bb::gmx::lincs_update_atoms_ind(_INTERNAL661916bb::gmx::ArrayRef<int const>, _INTERNAL661916bb::gmx::ArrayRef<_INTERNAL661916bb::gmx::AtomPair const>, float, _INTERNAL661916bb::gmx::ArrayRef<float const>, _INTERNAL661916bb:...Single0.770.240.135255.9401311.2181.8501070
1018libgromacs_mpi.so.7 - kernel_outer.h:602-605 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.710.30.12522333.9299.0599.171112.531142
2237libgromacs_mpi.so.7 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.70.310.12360.00012.511.239.81.8201600
19726libgromacs_mpi.so.7 - lincs.cpp:276-287_INTERNAL661916bb::gmx::lincs_matrix_expand(_INTERNAL661916bb::gmx::Lincs const&, _INTERNAL661916bb::gmx::Task const&, _INTERNAL661916bb::gmx::ArrayRef<float const>, _INTERNAL661916bb::gmx::ArrayRef<float>, _INTERNAL661916bb::gmx::Array...InBetween0.650.180.115238.862528.692.71.031.431.64NANANANANA
73gmx_mpi - __intel_avx_rep_memcpySingle0.630.180.11520.591001001111.802000
1498libgromacs_mpi.so.7 - kernel_prune.cpp:115-169 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Innermost0.580.150.1521664.4393.1894.031.09111.510111
19727libgromacs_mpi.so.7 - lincs.cpp:282-284_INTERNAL661916bb::gmx::lincs_matrix_expand(_INTERNAL661916bb::gmx::Lincs const&, _INTERNAL661916bb::gmx::Task const&, _INTERNAL661916bb::gmx::ArrayRef<float const>, _INTERNAL661916bb::gmx::ArrayRef<float>, _INTERNAL661916bb::gmx::Array...Innermost0.560.170.15235.20012.512.9181.8902001
1014libgromacs_mpi.so.7 - stl_iterator.h:806-887 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.550.160.1522117.3677.3878.511.21.21.251.78NANANANANA
1015libgromacs_mpi.so.7 - kernel_outer.h:624-624 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.480.160.08522005.27100100111220123
20236libgromacs_mpi.so.7 - settle.cpp:423-649 [...]void _INTERNALa35aedc8::gmx::settleTemplate<_INTERNALa35aedc8::gmx::SimdFloat, _INTERNALa35aedc8::gmx::SimdFBool, 8, float const*, true, false>(_INTERNALa35aedc8::gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*...Single0.470.150.0852271.0296.5688.411.1111.081.88200160
20506libgromacs_mpi.so.7 - update.cpp:1637-1641 [...]L__ZN3gmx6Update4Impl13finish_updateERK10t_inputrecbiNS_8ArrayRefIKtEEP7t_stateP13gmx_wallcycleb_1637__par_region0_2_160Single0.450.130.08520.00018.7511.581.8600200
23030libgromacs_mpi.so.7 - pme_spread.cpp:639-641_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.380.120.07522.4810050112202000
23116libgromacs_mpi.so.7 - fft5d.cpp:947-949fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.360.10.06520.0033.3333.331.3312.671.6701020
22146libgromacs_mpi.so.7 - bonded.cpp:1151-1255 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNAL72b35b0f::(anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc co...Single0.350.130.0652331.9272.1468.851.5211.222.17NANANANANA
5944libgromacs_mpi.so.7 - stl_algobase.h:695-695gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Innermost0.320.110.06520.041001001112.201000
19735libgromacs_mpi.so.7 - lincs.cpp:798-828 [...]_INTERNAL661916bb::gmx::__regcall3__calc_dr_x_xp_simd(int, int, _INTERNAL661916bb::gmx::ArrayRef<_INTERNAL661916bb::gmx::AtomPair const>, float const (*) [3], float const (*) [3], float const*, float const*, float const*, float (*) [3], float*, floa...Single0.310.090.0552132.9891.9170.771.3311.191.81022100
2250libgromacs_mpi.so.7 - atomdata.cpp:1207-1211 [...]L__ZN17_INTERNAL95fec57337nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1188__par_region0_2_60Innermost0.30.090.055223.78019.93116.731.810.50.510
20503libgromacs_mpi.so.7 - update.cpp:481-481 [...]std::enable_if<std::is_same<float [3], float [3]>::value||std::is_same<float [3], float const [3]>::value, void>::type _INTERNALf921b9f2::updateMDLeapfrogSimpleSimd<(StoreUpdatedVelocities)0, float [3]>(int, int, float, gmx::ArrayRe...Single0.30.10.0552132.2310098.28111205000
5825libgromacs_mpi.so.7 - threaded_force_buffer.cpp:209-211 [...]L__ZN17_INTERNALd56b7fc33gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_134Innermost0.270.110.055211.30012.511.9282.7501001
23027libgromacs_mpi.so.7 - pme_spread.cpp:585-641 [...]_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween0.270.250.05511.90015.972.643.677.635NANANANANA
23005libgromacs_mpi.so.7 - pme_spread.cpp:172-174_INTERNALef3c2910::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.220.080.04521.19012.511.4111.29201013
22435libgromacs_mpi.so.7 - pairs.cpp:863-894 [...]void _INTERNAL251c4d10::do_pairs_simple<gmx::SimdFloat, 8, float const*>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float const*, gmx::ArrayRef<float>, float)Single0.210.080.0452236.5754.8842.911.711.021.372.67NANANANANA
20303libgromacs_mpi.so.7 - sim_util.cpp:473-473 [...]L__ZN17_INTERNAL14e05f8917setupForceOutputsEP18ForceHelperBuffersN3gmx19ArrayRefWithPaddingINS2_11BasicVectorIfEEEERKNS2_22DomainLifetimeWorkloadERKNS2_12StepWorkloadEbP13gmx_wallcycle_473__par_region0_2_145Single0.20.080.03520.00012.513242.6701000
2754libgromacs_mpi.so.7 - kernel_common.cpp:54-78 [...]void _INTERNALd02aa166::clearBufferFlagged<3>(nbnxn_atomdata_t const&, int, gmx::ArrayRef<float>)Outermost0.190.080.03520.00022.92116.862.67NANANANANA
3305libgromacs_mpi.so.7 - pairlist_simd_4xm.h:136-195 [...]_INTERNALb629d8fd::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.180.050.0352231.7976.7159.011.061.041.241.673100.50
2251libgromacs_mpi.so.7 - atomdata.cpp:1119-1221 [...]L__ZN17_INTERNAL95fec57337nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1188__par_region0_2_60InBetween0.170.080.034714.295059.381.2511.112.6704000
19719libgromacs_mpi.so.7 - lincs.cpp:1087-1089 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Innermost0.160.060.035262.63012.511.128213010
2254libgromacs_mpi.so.7 - atomdata.cpp:1109-1221 [...]L__ZN17_INTERNAL95fec57337nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1188__par_region0_2_60Innermost0.150.240.032112.25100100111401001
22155libgromacs_mpi.so.7 - bonded.cpp:2059-2126 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNAL72b35b0f::(anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc con...Single0.140.050.0252904.3232.8437.752.551.482.342.5NANANANANA
1025libgromacs_mpi.so.7 - kernel_outer.h:602-605 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.130.060.02522321.9099.3899.46111331142
1027libgromacs_mpi.so.7 - kernel_outer.h:584-587 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.130.050.02522625.8499.2999.41112.520172
19730libgromacs_mpi.so.7 - lincs.cpp:919-931 [...]_INTERNAL661916bb::gmx::__regcall3__calc_dist_iter_simd(int, int, _INTERNAL661916bb::gmx::ArrayRef<_INTERNAL661916bb::gmx::AtomPair const>, float const (*) [3], float const*, float const*, float const*, float, float*, float*, bool*)Single0.130.050.0252181.2591.375.361.8111.172.5110131
3281libgromacs_mpi.so.7 - pairlist.cpp:3407-3411void _INTERNALb629d8fd::nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, ...Innermost0.130.040.0252210.00012.5118200100
3280libgromacs_mpi.so.7 - pairlist.cpp:2966-3474 [...]void _INTERNALb629d8fd::nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, ...InBetween0.10.040.0252152.883.5715.481.771.647.492NANANANANA
5824libgromacs_mpi.so.7 - threaded_force_buffer.cpp:207-211 [...]L__ZN17_INTERNALd56b7fc33gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_134InBetween0.090.040.025112.81012.51184NANANANANA
22430libgromacs_mpi.so.7 - pairs.cpp:125-824 [...]float _INTERNAL251c4d10::do_pairs_general<(BondedKernelFlavor)2>(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gm...Single0.090.040.025268.946.5716.461.591.348.974NANANANANA
22686libgromacs_mpi.so.7 - pme_grid.cpp:395-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Innermost0.090.050.02510.69017.191182.510000
22218libgromacs_mpi.so.7 - bonded.cpp:129-2011 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNAL72b35b0f::(anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3],...Outermost0.080.030.0152113.382.4314.811.241.247.753NANANANANA
1022libgromacs_mpi.so.7 - kernel_outer.h:624-624 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.080.040.01512306.40100100111420123
5945libgromacs_mpi.so.7 - threaded_force_buffer.cpp:78-80 [...]gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Outermost0.080.040.01490.00021.88116402000
22997libgromacs_mpi.so.7 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.070.040.01460.00100100111402000
2245libgromacs_mpi.so.7 - atomdata.cpp:1173-1179 [...]_INTERNAL95fec573::nbnxn_atomdata_add_nbat_f_to_f_part(Nbnxm::GridSet const&, nbnxn_atomdata_t const&, nbnxn_atomdata_output_t const&, int, int, float (*) [3])Single0.070.030.015258.25012.51.1718302010
1021libgromacs_mpi.so.7 - stl_iterator.h:806-887 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.070.030.01523193.9172.2772.361.251.221.373NANANANANA
1016libgromacs_mpi.so.7 - kernel_outer.h:618-621 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.070.050.01512087.6599.0799.19111.01531123
22995libgromacs_mpi.so.7 - pme_spread.cpp:441-445L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.060.050.01401.88015.63117.2510000
18872libgromacs_mpi.so.7 - calc_verletbuf.cpp:530-721 [...]_INTERNALcfff3329::energyDrift(gmx::ArrayRef<VerletbufAtomtype const>, gmx_ffparams_t const*, float, pot_derivatives_t const*, pot_derivatives_t const*, pot_derivatives_t const*, float, float, float, float)Innermost0.060.540.011145.507.0518.2612.724.91NANANANANA
20455libgromacs_mpi.so.7 - update.cpp:361-387 [...]_INTERNALf921b9f2::do_update_md(int, int, float, long, float const (*) [3], float (*) [3], float (*) [3], float const (*) [3], TemperatureCoupling, PressureCoupling, int, int, gmx::ArrayRef<unsigned short const>, bool, gmx::ArrayRef<unsigned short...Single0.060.020.015277.38012.51.081.078206010
3304libgromacs_mpi.so.7 - pairlist_simd_4xm.h:204-262 [...]_INTERNALb629d8fd::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.060.030.0152182.1378.0359.221.031.041.2433000.51
5822libgromacs_mpi.so.7 - threaded_force_buffer.cpp:182-187 [...]L__ZN17_INTERNALd56b7fc33gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_134Innermost0.060.030.015217.635036.46214.8932101.50
22209libgromacs_mpi.so.7 - bonded.cpp:445-1084 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNAL72b35b0f::(anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3]...Single0.050.030.015265.636.4616.5811.887.16320160
20235libgromacs_mpi.so.7 - settle.cpp:423-674 [...]void _INTERNALa35aedc8::gmx::settleTemplate<_INTERNALa35aedc8::gmx::SimdFloat, _INTERNALa35aedc8::gmx::SimdFBool, 8, float const*, true, true>(_INTERNALa35aedc8::gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*,...Single0.050.030.0152257.5099.2891.341.1211.063200180
22717libgromacs_mpi.so.7 - pme_grid.cpp:537-539unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.050.040.01310.00012.511.29.6402000
23108libgromacs_mpi.so.7 - fft5d.cpp:884-886fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.050.040.01270.00025114200020
19831libgromacs_mpi.so.7 - md_support.cpp:139-157 [...]L__ZN17_INTERNAL7742301e19calc_ke_part_normalEN3gmx8ArrayRefIKNS0_11BasicVectorIfEEEEPK9t_grpoptsPK9t_mdatomsP14gmx_ekindata_tP6t_nrnbb_113__par_region0_2_15Innermost0.050.030.0152222.001.7514.091.141.189.413NANANANANA
23000libgromacs_mpi.so.7 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.040.020.01420.00012.5118202000
23026libgromacs_mpi.so.7 - pme_spread.cpp:585-641 [...]_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween0.040.030.01391.38012.51183NANANANANA
22996libgromacs_mpi.so.7 - pme_spread.cpp:188-199 [...]L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15InBetween0.040.030.01360.00017.5117.683NANANANANA
23106libgromacs_mpi.so.7 - fft5d.cpp:835-886 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.040.020.01410.00017.46117.312NANANANANA
22906libgromacs_mpi.so.7 - pme_solve.cpp:555-561solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.020.0152843.2610070.83111.5202000
19718libgromacs_mpi.so.7 - lincs.cpp:1085-1089 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Outermost0.040.020.015256.13012.51.781.7882NANANANANA
22373libgromacs_mpi.so.7 - manage_threading.cpp:365-367 [...]setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&)Innermost0.040.020.01430.00025114201001
20295libgromacs_mpi.so.7 - sim_util.cpp:150-150 [...]_INTERNAL14e05f89::postProcessForces(t_commrec const*, long, t_nrnb*, gmx_wallcycle*, float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ForceOutputs*, float (*) [3], t_mdatoms const*, t_forcerec const*, gmx::VirtualSitesHa...Single0.030.010480.00012.5118002000
20301libgromacs_mpi.so.7 - sim_util.cpp:473-473 [...]L__ZN17_INTERNAL14e05f8917setupForceOutputsEP18ForceHelperBuffersN3gmx19ArrayRefWithPaddingINS2_11BasicVectorIfEEEERKNS2_22DomainLifetimeWorkloadERKNS2_12StepWorkloadEbP13gmx_wallcycle_473__par_region4_2_147Single0.030.020.01370.00012.51324201000
22910libgromacs_mpi.so.7 - pme_solve.cpp:234-238 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.030.030.0152856.891001001.1711323000
22932libgromacs_mpi.so.7 - pme_solve.cpp:457-470solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.030.020520.0014.2917.86118017000
3282libgromacs_mpi.so.7 - pairlist.cpp:3392-3396void _INTERNALb629d8fd::nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, ...Innermost0.030.020.015290.50012.5118200100
22993libgromacs_mpi.so.7 - pme_spread.cpp:438-990 [...]L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15InBetween0.030.020.01310.13014.7311.057.76210000
23029libgromacs_mpi.so.7 - pme_spread.cpp:639-641_INTERNALef3c2910::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.030.020350.00012.5118202000
23113libgromacs_mpi.so.7 - fft5d.cpp:899-949 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.030.020.01360.00014.42117.862NANANANANA
22904libgromacs_mpi.so.7 - pme_solve.cpp:98-561 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.030.030.0152668.8813.520.832.111.91.550NANANANANA
19716libgromacs_mpi.so.7 - lincs.cpp:1155-1155 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Innermost0.020.010450.00100100111004000
18947libgromacs_mpi.so.7 - calcvir.cpp:61-81 [...]_Z8calc_viriPA3_KfS1_PA3_fbS1#omp_region_0Innermost0.020.020520.00012.511.04801.50200
19838libgromacs_mpi.so.7 - mdatoms.cpp:328-497 [...]atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*)InBetween0.020.020260.0019.8322.631.582.136.722NANANANANA
22912libgromacs_mpi.so.7 - pme_solve.cpp:534-543solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.020520.00100100111003000
4495libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]void _INTERNALd64f4cfb::make_exclusions_zone<true>(gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef<MolblockIndices const>, std::vector<gmx_moltype_t, std::allocator<gmx_moltype_t> &g...InBetween0.020.020240.00022.191112.22NANANANANA
22920libgromacs_mpi.so.7 - pme_solve.cpp:499-511solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.020520.0010091.25111026000
22933libgromacs_mpi.so.7 - pme_solve.cpp:441-454solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.020520.0015.7918.42118017000
22999libgromacs_mpi.so.7 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.020.010230.00012.5118102000
22916libgromacs_mpi.so.7 - pme_solve.cpp:522-531solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.020520.00100100111003000
5823libgromacs_mpi.so.7 - threaded_force_buffer.cpp:200-200 [...]L__ZN17_INTERNALd56b7fc33gmx12_GLOBAL__N_124reduceThreadForceBuffersIA4_fEEvNS0_8ArrayRefINS0_11BasicVectorIfEEEENS4_ISt10unique_ptrINS0_17ThreadForceBufferIT_EESt14default_deleteISB_EEEENS4_IKSt5arrayImLm2EEEENS4_IKiEE_170__par_region0_2_134Innermost0.020.020250.00012.5118200400
3315libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]_INTERNALb629d8fd::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, nbnxn_ci_t const&, gmx::ListOfLists<int> const&)InBetween0.020.020520.00013.16117.840NANANANANA
22994libgromacs_mpi.so.7 - pme_spread.cpp:441-445L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.020.020310.00017.31117.5210000
2236libgromacs_mpi.so.7 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.020.020250.00012.511.129201200
3453libgromacs_mpi.so.7 - pairlist.cpp:3624-3626 [...]void _INTERNALb629d8fd::copySelectedListRange<false>(nbnxn_ci_t const*, NbnxnPairlistCpu const*, NbnxnPairlistCpu*, std::array<unsigned long, 2ul>*, int, int, int)InBetween0.020.020210.00022.12116.572NANANANANA
22716libgromacs_mpi.so.7 - pme_grid.cpp:496-539 [...]unwrap_periodic_pmegrid(gmx_pme_t*, float*)InBetween0.020.020170.00013.16117.732NANANANANA
1023libgromacs_mpi.so.7 - kernel_outer.h:618-621 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.010510.0099.3499.42111.01031123
3303libgromacs_mpi.so.7 - pairlist_simd_4xm.h:268-273 [...]_INTERNALb629d8fd::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.010.010520.005.5618.75116.810NANANANANA
3447libgromacs_mpi.so.7 - pairlist.cpp:3624-3635 [...]void _INTERNALb629d8fd::copySelectedListRange<true>(nbnxn_ci_t const*, NbnxnPairlistCpu const*, NbnxnPairlistCpu*, std::array<unsigned long, 2ul>*, int, int, int)InBetween0.010.010120.00022.16116.470NANANANANA
23094libgromacs_mpi.so.7 - fft5d.cpp:786-1420 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Outermost0.010.010430.00016.281180NANANANANA
22219libgromacs_mpi.so.7 - bonded.cpp:1914-2008 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNAL72b35b0f::(anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3],...Innermost0.010.010370.007.8417.41.151.266.86031010
20447libgromacs_mpi.so.7 - update.cpp:932-1813 [...]gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef<ParticleType const>, gmx::ArrayRef<float const>, gmx::ArrayRef<float const [3]>, t_state*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> co...InBetween0.010.010120.0029.7528.52.71.665.691NANANANANA
5943libgromacs_mpi.so.7 - stl_algobase.h:684-685gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.010.010170.00012.51324101000
22380libgromacs_mpi.so.7 - manage_threading.cpp:127-170 [...]_INTERNALf6247ebc::divide_bondeds_over_threads(bonded_threading_t*, bool, InteractionDefinitions const&)InBetween0.010.05010.00012.51181NANANANANA
19739libgromacs_mpi.so.7 - lincs.cpp:1255-1324 [...]_INTERNAL661916bb::gmx::set_lincs_matrix_task(_INTERNAL661916bb::gmx::Lincs*, _INTERNAL661916bb::gmx::Task*, _INTERNAL661916bb::gmx::ArrayRef<float const>, int*, int*)InBetween0.010.010230.004.7615.484.242.2580NANANANANA
1497libgromacs_mpi.so.7 - kernel_prune.cpp:76-176 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Outermost0.010.010520.0039.9948.861.111.111.44011.53.500
4263libgromacs_mpi.so.7 - domdec_constraints.cpp:234-282 [...]_INTERNALcd96ede4::atoms_to_settles(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<std::vector<int, std::allocator<int> > const>, int, int, InteractionList*, std::vector<int, std::allocator<int&...Outermost0.010.010140.008.3324.31116.21NANANANANA
3498libgromacs_mpi.so.7 - stl_algobase.h:740-742std::vector<std::array<unsigned long, 2ul>, std::allocator<std::array<unsigned long, 2ul> > >::_M_fill_insert(__gnu_cxx::__normal_iterator<std::array<unsigned long, 2ul>*, std::vector<std::array<unsigned long, 2ul>...Single0.010.010130.00025128101000
19774libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]_INTERNAL661916bb::gmx::set_matrix_indices(_INTERNAL661916bb::gmx::Lincs*, _INTERNAL661916bb::gmx::Task const&, _INTERNAL661916bb::gmx::ListOfLists<int> const&, bool)Innermost0.010.010110.00017.71117.06101.5001
3294libgromacs_mpi.so.7 - pairlist.cpp:1981-1985_INTERNALb629d8fd::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.010.010520.00012.511.078.570010.7500
5919libgromacs_mpi.so.7 - threaded_force_buffer.cpp:122-122 [...]gmx::ThreadForceBuffer<float [4]>::resizeBufferAndClearMask(int)Single0.010.010100.000251312001000
19760libgromacs_mpi.so.7 - lincs.cpp:1936-1962 [...]_INTERNAL661916bb::gmx::set_matrix_indices(_INTERNAL661916bb::gmx::Lincs*, _INTERNAL661916bb::gmx::Task const&, _INTERNAL661916bb::gmx::ListOfLists<int> const&, bool)Outermost0.010.010130.00022.09116.911NANANANANA
19748libgromacs_mpi.so.7 - stl_iterator.h:806-969 [...]_INTERNAL661916bb::gmx::lincs_thread_setup(_INTERNAL661916bb::gmx::Lincs*, int)Innermost0.010.01090.00023.26116.121NANANANANA
2187libgromacs_mpi.so.7 - atomdata.cpp:685-691_INTERNAL95fec573::nbnxn_atomdata_set_ljcombparams(nbnxn_atomdata_t::Params*, int, Nbnxm::GridSet const&)Innermost0.010.05010.00012.511.29.6102010
19746libgromacs_mpi.so.7 - lincs.cpp:1652-1658 [...]_INTERNAL661916bb::gmx::lincs_thread_setup(_INTERNAL661916bb::gmx::Lincs*, int)Innermost0.010.020180.00021.67117.052NANANANANA
3298libgromacs_mpi.so.7 - pairlist.cpp:281-285void _INTERNALb629d8fd::get_cell_range<0>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)Single0.010.010390.0014.2917.861.091.888020000
22998libgromacs_mpi.so.7 - pme_spread.cpp:197-199L__Z14spread_on_gridPK9gmx_pme_tP11PmeAtomCommPK10pmegrids_tbbPfbi_1010__par_region4_2_15Innermost0.010.010130.00100100111102000
3316libgromacs_mpi.so.7 - pairlist.cpp:607-1332 [...]_INTERNALb629d8fd::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, nbnxn_ci_t const&, gmx::ListOfLists<int> const&)Innermost0.010.010520.00012.5118000010
22220libgromacs_mpi.so.7 - bonded.cpp:129-3032 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNAL72b35b0f::(anonymous namespace)::rbdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3]...Single0.010.010270.005.2215.211.131.137.120NANANANANA
3313libgromacs_mpi.so.7 - pairlist.cpp:3008-3008 [...]_INTERNALb629d8fd::setBufferFlags(NbnxnPairlistCpu const&, int, int, std::array<unsigned long, 2ul>*, int)Single0.010.020510.000251312001100
3279libgromacs_mpi.so.7 - pairlist.cpp:2966-3474 [...]void _INTERNALb629d8fd::nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, ...InBetween0.010.010500.005.8815.071.742.1980NANANANANA
3314libgromacs_mpi.so.7 - pairlist.cpp:607-1420 [...]_INTERNALb629d8fd::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, nbnxn_ci_t const&, gmx::ListOfLists<int> const&)Outermost0.010.010520.00018.06117.610NANANANANA
4523libgromacs_mpi.so.7 - localtopology.cpp:416-576 [...]int _INTERNALd64f4cfb::assignInteractionsForAtom<true>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float...Outermost0.010.020180.003.1519.714.61110.242NANANANANA
19717libgromacs_mpi.so.7 - lincs.cpp:1098-1098 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Single0.010.010290.00100100111003000
22156libgromacs_mpi.so.7 - bonded.cpp:2179-2256 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNAL72b35b0f::(anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc co...Single0.010.020430.0027.7235.752.771.553.220NANANANANA
4723libgromacs_mpi.so.7 - stl_algobase.h:322-324 [...]void _INTERNAL86d71067::orderVector<gmx::BasicVector<float> >(gmx::ArrayRef<gmx_cgsort const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> >)Single0.010.09010.00012.511.3811.08102000
22359libgromacs_mpi.so.7 - listed_forces.cpp:419-445 [...]_INTERNAL115a3b1f::calcBondedForces(InteractionDefinitions const&, bonded_threading_t*, float const (*) [3], t_forcerec const*, t_pbc const*, float (*) [3], gmx_enerdata_t*, t_nrnb*, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, t_mdato...Innermost0.010.010490.0010.8125.424.291.515.730NANANANANA
4530libgromacs_mpi.so.7 - localtopology.cpp:505-513 [...]int _INTERNALd64f4cfb::assignInteractionsForAtom<true>(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<gmx::BasicVector<float...InBetween0.010.020100.00012.511820.672020
22926libgromacs_mpi.so.7 - pme_solve.cpp:234-238 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.010520.001001001.1711023000
22159libgromacs_mpi.so.7 - bonded.cpp:1822-2327 [...]float _INTERNAL72b35b0f::(anonymous namespace)::idihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef<float const>, t_fcdata*, t_disresdata*...Single0.010.010340.003.9516.591.171.316.85021130
3276libgromacs_mpi.so.7 - pairlist.cpp:3181-3267 [...]void _INTERNALb629d8fd::nbnxn_make_pairlist_part<NbnxnPairlistCpu>(Nbnxm::GridSet const&, Nbnxm::Grid const&, Nbnxm::Grid const&, PairsearchWork*, nbnxn_atomdata_t const*, gmx::ListOfLists<int> const&, float, PairlistType, int, ...Innermost0.010.010480.006.2515.231.331.2880NANANANANA
2248libgromacs_mpi.so.7 - atomdata.cpp:1053-1221 [...]L__ZN17_INTERNAL95fec57337nbnxn_atomdata_add_nbat_f_to_f_reduceEP16nbnxn_atomdata_ti_1188__par_region0_2_60InBetween0.010.010400.00521.093.09111.950NANANANANA
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