options

Loops Index

94 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 1x1 (%) Max Time Over Threads 1x1 (s) Time w.r.t. Wall Time 1x1 (s) Nb Threads 1x1 GFLOPS 1x1 Vectorization Ratio (%) Vector Length Use (%) Speedup If No Scalar Integer Speedup If FP Vectorized Speedup If Fully Vectorized Speedup If Perfect Load Balancing 1x1 Stride 0 Stride 1 Stride n Stride Unknown Stride Indirect
Loop idSource LocationSource FunctionLevelCoverage 1x1 (%)Max Time Over Threads 1x1 (s)Time w.r.t. Wall Time 1x1 (s)Nb Threads 1x1GFLOPS 1x1Vectorization Ratio (%)Vector Length Use (%)Speedup If No Scalar IntegerSpeedup If FP VectorizedSpeedup If Fully VectorizedSpeedup If Perfect Load Balancing 1x1Stride 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*)Innermost39.17123.54123.54148.25100100111120124
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*)Innermost15.6349.349.3146.33100100111120124
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*)Innermost6.420.1820.18147.91100100111120124
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*)Innermost2.618.238.23146.99100100111120124
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)Innermost2.497.867.86122.2488.8979.17111.06102040
23034libgromacs_mpi.so.7 - pme_spread.cpp:275-292 [...]_INTERNALef3c2910::make_bsplines(float**, float**, int, float (*) [3], int, int const*, float const*, bool)Outermost2.086.576.5717.6626.6222.321.411.417.571NANANANANA
1020libgromacs_mpi.so.7 - kernel_outer.h:584-587 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.875.885.88147.8998.9699.13111120172
23046libgromacs_mpi.so.7 - pme_spread.cpp:331-400 [...]_INTERNALef3c2910::spread_coefficients_bsplines_thread(pmegrid_t const*, PmeAtomComm const*, splinedata_t*, pme_spline_work*)Outermost1.795.635.64112.8360.8736.961.821.664.011NANANANANA
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*)Innermost1.665.235.23146.8699.0599.17111131142
22650libgromacs_mpi.so.7 - pme_gather.cpp:76-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost1.334.184.18122.0133.3327.472.21.525.591NANANANANA
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*)Outermost1.253.953.95147.9177.3878.511.21.21.251NANANANANA
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)Innermost1.133.563.56139.6693.1894.031.0911110111
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*)Innermost1.083.43.4139.48100100111120123
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...Innermost0.983.13.111.87012.512.918102001
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...InBetween0.652.042.0411.802528.692.71.031.431NANANANANA
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...Single0.591.841.84112.4072.1468.851.5211.221NANANANANA
23013libgromacs_mpi.so.7 - pme_spread.cpp:104-133 [...]_INTERNALef3c2910::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.531.681.6815.503.1313.6711.178113005
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)Single0.511.611.6116.6654.8842.911.711.021.371NANANANANA
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*...Single0.471.491.49115.4896.5688.411.1111.081200160
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*)Single0.421.311.3115.2776.7159.011.061.041.2413100.50
19732libgromacs_mpi.so.7 - lincs.cpp:368-383_INTERNAL661916bb::gmx::lincs_update_atoms_noind(int, _INTERNAL661916bb::gmx::ArrayRef<_INTERNAL661916bb::gmx::AtomPair const>, float, _INTERNAL661916bb::gmx::ArrayRef<float const>, _INTERNAL661916bb::gmx::ArrayRef<_INTERNAL661916bb::gmx::Ba...Single0.361.131.1316.43012.511.148103040
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...Single0.361.151.15113.9632.8437.752.551.482.341NANANANANA
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*)Innermost0.30.930.93147.1799.2999.4111120172
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*)Innermost0.290.90.9143.1299.3899.46111131142
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, ...Innermost0.280.870.8715.20012.5118100100
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...Single0.260.830.8319.6691.9170.771.3311.191102390
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 (*...Innermost0.240.760.7612.59012.511.128113010
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...Single0.230.710.7112.036.5716.461.591.348.971NANANANANA
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, ...InBetween0.20.620.6214.813.5715.481.771.647.491NANANANANA
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)Innermost0.190.60.612.537.0518.2612.724.91NANANANANA
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],...Outermost0.180.580.5812.892.4314.811.241.247.751NANANANANA
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])Single0.180.570.5710.95012.51.1718102010
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...Single0.170.550.55113.7210098.28111105000
2237libgromacs_mpi.so.7 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.150.490.4810.00012.511.239.8101600
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*)Outermost0.150.480.48161.5272.2772.361.251.221.371NANANANANA
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*)Innermost0.150.470.47139.85100100111120123
73gmx_mpi - __intel_avx_rep_memcpySingle0.140.460.4510.00100100111102000
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*)Single0.130.40.414.7778.0359.221.031.041.2413000.51
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*)Innermost0.130.40.4142.8999.0799.19111.01131123
2753libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]clearForceBuffer(nbnxn_atomdata_t*, int)Single0.130.420.4210.00021.88115.33101000
20300libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]_INTERNAL14e05f89::setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*)Single0.120.380.3810.00018.75116.86101000
5944libgromacs_mpi.so.7 - stl_algobase.h:695-695gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Innermost0.110.340.3410.00100100111101000
20506libgromacs_mpi.so.7 - update.cpp:1637-1641 [...]L__ZN3gmx6Update4Impl13finish_updateERK10t_inputrecbiNS_8ArrayRefIKtEEP7t_stateP13gmx_wallcycleb_1637__par_region0_2_160Single0.110.350.3510.00018.7511.58100200
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_134Innermost0.110.360.3611.68012.5118100400
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*)Single0.10.330.33114.4891.375.361.8111.171110131
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]...Single0.10.310.3112.376.4616.5811.887.16120160
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 (*...Outermost0.10.320.3213.02012.51.781.7881NANANANANA
22906libgromacs_mpi.so.7 - pme_solve.cpp:555-561solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.10.30.3131.9810070.83111.5102000
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_15Innermost0.10.320.3218.221.7514.091.141.189.411NANANANANA
22912libgromacs_mpi.so.7 - pme_solve.cpp:534-543solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.080.240.24122.25100100111103000
22910libgromacs_mpi.so.7 - pme_solve.cpp:234-238 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.080.240.24142.891001001.1711123000
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*,...Single0.070.220.22116.1599.2891.341.1211.061200180
22932libgromacs_mpi.so.7 - pme_solve.cpp:457-470solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.070.230.23115.2414.2917.86118117000
22916libgromacs_mpi.so.7 - pme_solve.cpp:522-531solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.070.230.23128.79100100111103000
22933libgromacs_mpi.so.7 - pme_solve.cpp:441-454solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.070.230.23133.3015.7918.42118117000
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, ...Innermost0.060.170.1714.88012.5118100100
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&)InBetween0.050.140.1417.43013.16117.841NANANANANA
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*)Single0.040.130.1314.945.5618.75116.811NANANANANA
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...Single0.040.120.1216.96012.51.081.078106010
22904libgromacs_mpi.so.7 - pme_solve.cpp:98-561 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.040.120.12164.8313.520.832.111.91.551NANANANANA
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)Outermost0.040.120.12130.2839.9948.861.111.111.44111.53.500
19838libgromacs_mpi.so.7 - mdatoms.cpp:328-497 [...]atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*)InBetween0.030.090.0910.0319.8322.631.582.136.721NANANANANA
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...Outermost0.030.110.1110.003.1519.714.61110.241NANANANANA
22920libgromacs_mpi.so.7 - pme_solve.cpp:499-511solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.030.10.1126.1010091.25111126000
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*...Single0.030.080.0811.643.9516.591.171.316.85121130
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...Single0.030.080.0810.91012.5118102000
22683libgromacs_mpi.so.7 - pme_grid.cpp:301-303copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)Innermost0.020.050.0510.00017.31117.5110000
19710libgromacs_mpi.so.7 - lincs.cpp:1215-1223 [...]_INTERNAL661916bb::gmx::do_lincs(_INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> const>, _INTERNAL661916bb::gmx::ArrayRefWithPadding<_INTERNAL661916bb::gmx::BasicVector<float> >, float const (*...Single0.020.050.0517.50414118122100
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, ...InBetween0.020.070.0713.645.8815.071.742.1981NANANANANA
18945libgromacs_mpi.so.7 - calcvir.cpp:61-81 [...]calc_vir(int, float const (*) [3], float const (*) [3], float (*) [3], bool, float const (*) [3])Single0.020.060.06117.33012.512.35810.52000
22923libgromacs_mpi.so.7 - pme_solve.cpp:486-496solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.060.0616.0010080.43111.2103000
22686libgromacs_mpi.so.7 - pme_grid.cpp:395-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Innermost0.020.070.0710.00017.19118110000
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*)Innermost0.020.070.07137.6699.3499.42111.01131123
3293libgromacs_mpi.so.7 - pairlist.cpp:1991-1995_INTERNALb629d8fd::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.020.050.0516.85012.511.078.571010.7500
22716libgromacs_mpi.so.7 - pme_grid.cpp:496-539 [...]unwrap_periodic_pmegrid(gmx_pme_t*, float*)InBetween0.020.050.0510.00013.16117.731NANANANANA
3314libgromacs_mpi.so.7 - pairlist.cpp:607-1420 [...]_INTERNALb629d8fd::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, nbnxn_ci_t const&, gmx::ListOfLists<int> const&)Outermost0.020.070.0814.94018.06117.611NANANANANA
22704libgromacs_mpi.so.7 - pme_grid.cpp:438-442wrap_periodic_pmegrid(gmx_pme_t const*, float*)InBetween0.020.070.0810.45014.173.51.628.841NANANANANA
3316libgromacs_mpi.so.7 - pairlist.cpp:607-1332 [...]_INTERNALb629d8fd::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, nbnxn_ci_t const&, gmx::ListOfLists<int> const&)Innermost0.020.060.0618.31012.5118100010
22156libgromacs_mpi.so.7 - bonded.cpp:2179-2256 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNAL72b35b0f::(anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc co...Single0.020.070.08123.3427.7235.752.771.553.221NANANANANA
5945libgromacs_mpi.so.7 - threaded_force_buffer.cpp:78-80 [...]gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Outermost0.020.070.0710.00021.88116102000
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]...Single0.020.050.0513.235.2215.211.131.137.121NANANANANA
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...InBetween0.020.070.0710.00022.191112.21NANANANANA
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&...Outermost0.020.050.0510.008.3324.31116.21NANANANANA
3289libgromacs_mpi.so.7 - pairlist.cpp:281-285void _INTERNALb629d8fd::get_cell_range<1>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)Single0.010.020.0214.8114.2917.861.091.888120000
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, ...Innermost0.010.020.0214.506.2515.231.331.2881NANANANANA
4886libgromacs_mpi.so.7 - redistribute.cpp:349-421 [...]_INTERNAL719fd497::calc_cg_move(_IO_FILE*, long, gmx_domdec_t*, t_state*, int const*, float (*) [3], float const*, float const*, MoveLimits const&, int, int, gmx::ArrayRef<int>)InBetween0.010.030.0310.002.0213.791.51.259.261NANANANANA
2625libgromacs_mpi.so.7 - grid.cpp:415-420_INTERNALbed727ba::Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>)Single0.010.040.0410.00012.511.29.61010.250.50
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 (*...Innermost0.010.020.02127.63100100111104000
2622libgromacs_mpi.so.7 - grid.cpp:329-437 [...]_INTERNALbed727ba::Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>)Outermost0.010.030.0310.04013.692.192.247.691NANANANANA
20298libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]_INTERNAL14e05f89::setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*)Single0.010.020.0210.00018.75116.86101000
3290libgromacs_mpi.so.7 - pairlist.cpp:272-276void _INTERNALb629d8fd::get_cell_range<1>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)Single0.010.020.0215.63202011.58100000
4493libgromacs_mpi.so.7 - localtopology.cpp:731-787 [...]void _INTERNALd64f4cfb::make_exclusions_zone<true>(gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef<MolblockIndices const>, std::vector<gmx_moltype_t, std::allocator<gmx_moltype_t> &g...InBetween0.010.030.0310.00020.83117.171NANANANANA
3294libgromacs_mpi.so.7 - pairlist.cpp:1981-1985_INTERNALb629d8fd::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.010.030.03114.13012.511.078.571010.7500
22693libgromacs_mpi.so.7 - pme_grid.cpp:469-471wrap_periodic_pmegrid(gmx_pme_t const*, float*)Innermost0.010.020.0213.31100100111102000
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],...Innermost0.010.040.0412.477.8417.41.151.266.86131010
4264libgromacs_mpi.so.7 - domdec_constraints.cpp:254-264 [...]_INTERNALcd96ede4::atoms_to_settles(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<std::vector<int, std::allocator<int> > const>, int, int, InteractionList*, std::vector<int, std::allocator<int&...InBetween0.010.020.0210.00014.77117.521NANANANANA
3298libgromacs_mpi.so.7 - pairlist.cpp:281-285void _INTERNALb629d8fd::get_cell_range<0>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)Single0.010.030.0313.7514.2917.861.091.888120000
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*)InBetween0.010.030.0310.504.7615.484.242.2581NANANANANA
22705libgromacs_mpi.so.7 - pme_grid.cpp:440-442wrap_periodic_pmegrid(gmx_pme_t const*, float*)Innermost0.010.040.0411.06012.5118102000
22373libgromacs_mpi.so.7 - manage_threading.cpp:365-367 [...]setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&)Innermost0.010.030.0310.00025114101001
22717libgromacs_mpi.so.7 - pme_grid.cpp:537-539unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.010.030.0310.00012.511.29.6102000
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_134Innermost0.010.040.0411.035036.46214.8912101.50
4276libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]_INTERNALcd96ede4::atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::ListOfLists<int> const>, int, InteractionList*, std::vector<int, std::allocator<int> >*)InBetween0.010.030.0310.0010.7425.024.719.061NANANANANA
4724libgromacs_mpi.so.7 - iterator_interface.hpp:459-459 [...]void _INTERNAL86d71067::orderVector<gmx::BasicVector<float> >(gmx::ArrayRef<gmx_cgsort const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> >)Single0.010.040.0410.00017.5117.2101110
2636libgromacs_mpi.so.7 - grid.cpp:1241-1311 [...]Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range<int>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, int const*, int, int, gmx::ArrayRef<int>, gmx::ArrayRef<int>)Single0.010.020.0210.81014.712.942.487.451NANANANANA
3291libgromacs_mpi.so.7 - pairlist.cpp:1998-2000_INTERNALb629d8fd::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.010.030.0316.79012.511.512102000
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