options

Loops Index

41 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 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 Speedup If Data in L1 1x1
Loop idSource LocationSource FunctionLevelCoverage 1x1 (%)Max Time Over Threads 1x1 (s)Time w.r.t. Wall Time 1x1 (s)Nb Threads 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 IndirectSpeedup If Data in L1 1x1
1732libgromacs.so.8 - kernel_outer.h:431-431 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost8.617.1817.18195.5990.812.911.03102540NA
1730libgromacs.so.8 - kernel_outer.h:452-452 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost3.547.087.08195.7191.072.7711.03102540NA
26516libgromacs.so.8 - pme_spread.cpp:331-400 [...]_INTERNAL4c3d769b::spread_coefficients_bsplines_thread(pmegrid_t const*, PmeAtomComm const*, splinedata_t*, pme_spline_work*)Outermost2.665.315.32160.8736.961.771.573.781NANANANANANA
1760libgromacs.so.8 - kernel_outer.h:431-431 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween2.24.394.39190.3282.533.4911.06104870NA
26128libgromacs.so.8 - pme_gather.cpp:76-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost0.841.681.68133.3327.472.211.495.71NANANANANANA
26504libgromacs.so.8 - pme_spread.cpp:275-292 [...]_INTERNAL4c3d769b::make_bsplines(float**, float**, int, float (*) [3], int, int const*, float const*, bool)Outermost0.811.621.62126.6222.321.231.776.61NANANANANANA
26127libgromacs.so.8 - pme_gather.cpp:156-169 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Innermost0.751.51.5188.8979.17111.08102040NA
4144libgromacs.so.8 - kernel_prune.cpp:115-169 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Innermost0.751.51.5193.1894.031.061.331.41101111.45
1727libgromacs.so.8 - stl_iterator.h:806-887 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.681.361.36145.3842.122.351.031.361NANANANANANA
23153libgromacs.so.8 - lincs.cpp:290-292_INTERNAL51e532c6::gmx::lincs_matrix_expand(_INTERNAL51e532c6::gmx::Lincs const&, (anonymous namespace)::Task const&, _INTERNAL51e532c6::gmx::ArrayRef<float const>, _INTERNAL51e532c6::gmx::ArrayRef<float>, _INTERNAL51e532c6::gmx::ArrayR...Innermost0.661.321.321012.512.918102001NA
1733libgromacs.so.8 - kernel_outer.h:423-426 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.50.990.99187.385.523.6211.03102640NA
1759libgromacs.so.8 - kernel_inner.h:425-427 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.490.980.98158.3360.422.8311.05120001NA
1748libgromacs.so.8 - kernel_inner.h:421-423 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.460.910.91166.6766.673.6711.04120012NA
1749libgromacs.so.8 - kernel_outer.h:452-452 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween0.460.910.92186.1581.154.1211.06105550NA
7338libgromacs.so.8 - pairlist_simd_4xm.h:136-195 [...]_INTERNAL0808fbd2::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.430.850.85176.7159.011.091.151.4713100.50NA
25904libgromacs.so.8 - pairs.cpp:863-894 [...]void _INTERNALf917ce76::do_pairs_simple<gmx::SimdFloat, 8, float const*>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float const*, gmx::ArrayRef<float const>, float)Single0.360.720.72154.8842.911.5811.381NANANANANA1.8
1731libgromacs.so.8 - kernel_outer.h:444-447 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.330.670.6717677.53.4411.04102730NA
1728libgromacs.so.8 - kernel_outer.h:473-473 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.310.620.62194.3491.042.4611.03101440NA
23158libgromacs.so.8 - lincs.cpp:376-391_INTERNAL51e532c6::gmx::lincs_update_atoms_noind(int, _INTERNAL51e532c6::gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float, _INTERNAL51e532c6::gmx::ArrayRef<float const>, _INTERNAL51e532c6::gmx::ArrayRef<_INTERNAL51e532c6::gmx::Bas...Single0.310.610.611012.511.18103040NA
25605libgromacs.so.8 - bonded.cpp:1151-1255 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNALad76a5e0::(anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc co...Single0.310.610.61172.1468.851.511.221NANANANANANA
23721libgromacs.so.8 - settle.cpp:425-651 [...]void _INTERNAL4936ffde::gmx::settleTemplate<_INTERNAL4936ffde::gmx::SimdFloat, _INTERNAL4936ffde::gmx::SimdFBool, 8, float const*, true, false>(_INTERNAL4936ffde::gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*...Single0.290.590.59196.5688.411.1211.081200160NA
26483libgromacs.so.8 - pme_spread.cpp:104-133 [...]_INTERNAL4c3d769b::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.270.530.5313.1313.671.221.78113005NA
70gmx - __intel_avx_rep_memcpySingle0.270.540.54110010011.51.5102000NA
23152libgromacs.so.8 - lincs.cpp:284-295_INTERNAL51e532c6::gmx::lincs_matrix_expand(_INTERNAL51e532c6::gmx::Lincs const&, (anonymous namespace)::Task const&, _INTERNAL51e532c6::gmx::ArrayRef<float const>, _INTERNAL51e532c6::gmx::ArrayRef<float>, _INTERNAL51e532c6::gmx::ArrayR...InBetween0.270.530.5312528.692.371.031.431NANANANANANA
1746libgromacs.so.8 - kernel_inner.h:366-368 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.250.490.49166.6766.672.3311.05120000NA
7315libgromacs.so.8 - pairlist.cpp:3520-3524void _INTERNAL0808fbd2::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, ...Innermost0.240.480.481012.51.121.428100100NA
1758libgromacs.so.8 - kernel_inner.h:421-423 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.230.460.46161.5463.46311.05121001NA
7314libgromacs.so.8 - pairlist.cpp:3073-3587 [...]void _INTERNAL0808fbd2::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, ...InBetween0.20.40.414.0515.711.781.657.481NANANANANANA
1757libgromacs.so.8 - kernel_inner.h:366-368 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.190.370.37166.6766.672.3311.05120000NA
1756libgromacs.so.8 - kernel_inner.h:323-326 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.190.370.37166.6766.672.511.05111000NA
22264libgromacs.so.8 - calc_verletbuf.cpp:531-723 [...]_INTERNAL37e9a09f::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, int, float)Innermost0.190.370.3717.2818.3312.284.831NANANANANANA
25615libgromacs.so.8 - bonded.cpp:2059-2126 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNALad76a5e0::(anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc con...Single0.180.360.35132.8437.751.781.031.831NANANANANANA
23161libgromacs.so.8 - lincs.cpp:845-875 [...]_INTERNAL51e532c6::gmx::__regcall3__calc_dr_x_xp_simd(int, int, _INTERNAL51e532c6::gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float const (*) [3], float const (*) [3], float const*, float const*, float const*, float (*) [3], float*, floa...Single0.170.340.34191.9170.771.3311.1911022100NA
23961libgromacs.so.8 - update.cpp:486-486 [...]std::enable_if<std::is_same<float [3], float [3]>::value||std::is_same<float [3], float const [3]>::value, void>::type _INTERNAL3858d692::updateMDLeapfrogSimpleSimd<(StoreUpdatedVelocities)0, (NumTempScaleValues)0, float [3]>(int, i...Single0.160.320.32110098.08111.04105000NA
1735libgromacs.so.8 - kernel_outer.h:222-515 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.160.320.32142.637.82.711.061.341NANANANANANA
1766libgromacs.so.8 - kernel_outer.h:423-426 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween0.140.270.27177.8974.214.311.07103980NA
23145libgromacs.so.8 - lincs.cpp:1135-1137 [...]_INTERNAL51e532c6::gmx::do_lincs(_INTERNAL51e532c6::gmx::ArrayRefWithPadding<_INTERNAL51e532c6::gmx::BasicVector<float> const>, _INTERNAL51e532c6::gmx::ArrayRefWithPadding<_INTERNAL51e532c6::gmx::BasicVector<float> >, float const (*...Innermost0.140.270.271012.511.4210.22113010NA
7337libgromacs.so.8 - pairlist_simd_4xm.h:204-262 [...]_INTERNAL0808fbd2::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.130.260.26178.0359.221.061.151.4713000.51NA
25906libgromacs.so.8 - pairs.cpp:125-824 [...]float _INTERNALf917ce76::do_pairs_general<(BondedKernelFlavor)2>(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef<float const>, gmx::ArrayRef<float c...Single0.120.230.2316.6716.471.481.238.271NANANANANANA
1747libgromacs.so.8 - kernel_inner.h:393-395 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.110.220.22166.6766.672.3311.05120000NA
25684libgromacs.so.8 - bonded.cpp:129-2011 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNALad76a5e0::(anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3],...Outermost0.110.220.2212.4414.761.141.126.91NANANANANANA
6278libgromacs.so.8 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.110.220.221012.5118101600NA
6781libgromacs.so.8 - iterator_interface.hpp:459-459 [...]clearForceBuffer(nbnxn_atomdata_t*, int)Single0.090.180.181021.88115.33101000NA
6286libgromacs.so.8 - atomdata.cpp:1142-1148 [...]_INTERNAL423d7b8c::nbnxn_atomdata_add_nbat_f_to_f_part(Nbnxm::GridSet const&, nbnxn_atomdata_t const&, nbnxn_atomdata_output_t const&, int, int, float (*) [3])Single0.090.180.181012.51.1118102010NA
23963libgromacs.so.8 - update.cpp:1660-1664 [...]finish_update#0x13839f8Single0.070.130.131018.75115.33100200NA
1745libgromacs.so.8 - kernel_inner.h:323-326 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.070.130.13153.8557.692.8311.05120001NA
25674libgromacs.so.8 - bonded.cpp:445-1084 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNALad76a5e0::(anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3]...Single0.070.130.1316.4616.5811.797.15111420NA
26373libgromacs.so.8 - pme_solve.cpp:97-560 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.060.120.12113.520.831.921.721.551NANANANANANA
7316libgromacs.so.8 - pairlist.cpp:3505-3509void _INTERNAL0808fbd2::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, ...Innermost0.060.110.111012.51.121.428100100NA
23144libgromacs.so.8 - lincs.cpp:1133-1137 [...]_INTERNAL51e532c6::gmx::do_lincs(_INTERNAL51e532c6::gmx::ArrayRefWithPadding<_INTERNAL51e532c6::gmx::BasicVector<float> const>, _INTERNAL51e532c6::gmx::ArrayRefWithPadding<_INTERNAL51e532c6::gmx::BasicVector<float> >, float const (*...Outermost0.060.120.121012.51.722.1581NANANANANANA
1755libgromacs.so.8 - kernel_outer.h:444-447 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween0.060.120.12176.9273.214.4711.07103860NA
7348libgromacs.so.8 - iterator_interface.hpp:459-459 [...]_INTERNAL0808fbd2::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, gmx::ListOfLists<int> const&)InBetween0.060.110.111013.46117.811NANANANANANA
26379libgromacs.so.8 - pme_solve.cpp:233-237 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.060.120.1211001001.1211123000NA
23785libgromacs.so.8 - iterator_interface.hpp:459-459 [...]_INTERNAL1153a3b6::setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*)Single0.050.10.11018.75116.86101000NA
23156libgromacs.so.8 - lincs.cpp:966-978 [...]_INTERNAL51e532c6::gmx::__regcall3__calc_dist_iter_simd(int, int, _INTERNAL51e532c6::gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float const (*) [3], float const*, float const*, float const*, float, float*, float*, bool*)Single0.050.090.09191.375.361.321.021.171110131NA
1729libgromacs.so.8 - kernel_outer.h:465-468 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.050.10.1187.7286.182.9111.04102540NA
1754libgromacs.so.8 - kernel_inner.h:421-423 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.050.10.1166.6766.673.6711.04120012NA
9857libgromacs.so.8 - threaded_force_buffer.cpp:200-200 [...]reduceThreadForceBuffers#0xea385aInnermost0.050.10.11012.5118100400NA
1739libgromacs.so.8 - kernel_outer.h:473-473 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween0.050.10.1184.7882.073.9511.05103650NA
9979libgromacs.so.8 - stl_algobase.h:695-695gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Innermost0.050.090.091100100122101000NA
23260libgromacs.so.8 - md_support.cpp:139-157 [...]calc_ke_part_normal#0x1345ec2Innermost0.050.10.111.7514.091.121.259.741NANANANANANA
26402libgromacs.so.8 - pme_solve.cpp:440-453solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.070.07115.7918.421210.67117000NA
26375libgromacs.so.8 - pme_solve.cpp:554-560solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.070.07110070.83111.56102000NA
8570libgromacs.so.8 - localtopology.cpp:417-577 [...]int _INTERNAL2cbbcd96::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...Outermost0.040.080.0813.1519.714.1919.311NANANANANANA
23720libgromacs.so.8 - settle.cpp:425-676 [...]void _INTERNAL4936ffde::gmx::settleTemplate<_INTERNAL4936ffde::gmx::SimdFloat, _INTERNAL4936ffde::gmx::SimdFBool, 8, float const*, true, true>(_INTERNAL4936ffde::gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*,...Single0.040.080.08199.2891.341.1811.061200180NA
26401libgromacs.so.8 - pme_solve.cpp:456-469solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.080.08114.2917.861210.67117000NA
26389libgromacs.so.8 - pme_solve.cpp:498-510solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.080.08110091.25111.12126000NA
26385libgromacs.so.8 - pme_solve.cpp:521-530solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.030.050.051100100111103000NA
1752libgromacs.so.8 - kernel_inner.h:366-368 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.030.060.06166.6766.672.3311.05120000NA
1734libgromacs.so.8 - kernel_outer.h:358-361 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.030.060.06157.1458.931.1711.17120100NA
1751libgromacs.so.8 - kernel_inner.h:323-326 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.030.060.06153.8557.692.8311.05120001NA
23273libgromacs.so.8 - mdatoms.cpp:267-437 [...]atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*)Innermost0.030.060.06113.0120.431.482.167.231NANANANANANA
7325libgromacs.so.8 - pairlist.cpp:2082-2086_INTERNAL0808fbd2::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.020.030.031012.51181010.7500NA
1753libgromacs.so.8 - kernel_inner.h:393-395 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.020.040.04166.6766.672.3311.05120000NA
1736libgromacs.so.8 - kernel_inner.h:323-326 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.020.030.03153.8557.692.8311.05120001NA
25619libgromacs.so.8 - bonded.cpp:1822-2327 [...]float _INTERNALad76a5e0::(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*...Single0.020.030.0313.9916.51.211.346.911104.330NA
25686libgromacs.so.8 - bonded.cpp:129-3032 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type _INTERNALad76a5e0::(anonymous namespace)::rbdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3]...Single0.020.040.0415.2215.211.141.116.831NANANANANANA
7324libgromacs.so.8 - pairlist.cpp:2092-2096_INTERNAL0808fbd2::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.020.040.041012.51181010.7500NA
1765libgromacs.so.8 - kernel_inner.h:425-427 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.020.030.03158.3360.422.8311.05120001NA
23931libgromacs.so.8 - update.cpp:367-393 [...]std::enable_if<std::is_same<float [3], float [3]>::value||std::is_same<float [3], float const [3]>::value, void>::type _INTERNAL3858d692::updateMDLeapfrogSimple<(StoreUpdatedVelocities)0, (NumTempScaleValues)2, (ParrinelloRahmanVelocit...Single0.020.040.041012.51.051.078.2106010NA
1737libgromacs.so.8 - kernel_inner.h:393-395 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.020.040.04166.6766.672.3311.05120000NA
26183libgromacs.so.8 - pme_grid.cpp:440-442wrap_periodic_pmegrid(gmx_pme_t const*, float*)Innermost0.020.030.031012.5118102000NA
26171libgromacs.so.8 - pme_grid.cpp:469-471wrap_periodic_pmegrid(gmx_pme_t const*, float*)Innermost0.020.030.031100100111102000NA
7336libgromacs.so.8 - pairlist_simd_4xm.h:268-273 [...]_INTERNAL0808fbd2::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.020.040.0415.5618.75116.811NANANANANANA
7313libgromacs.so.8 - pairlist.cpp:3073-3587 [...]void _INTERNAL0808fbd2::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, ...InBetween0.020.040.0415.8815.071.432.1281NANANANANANA
7347libgromacs.so.8 - pairlist.cpp:1330-1430 [...]_INTERNAL0808fbd2::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, gmx::ListOfLists<int> const&)Outermost0.020.030.031018.18116.911NANANANANANA
1763libgromacs.so.8 - kernel_inner.h:366-368 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.020.030.03166.6766.672.3311.05120000NA
6653libgromacs.so.8 - grid.cpp:415-420_INTERNALa6877fbc::Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>)Single0.020.030.031012.51181010.250.50NA
7349libgromacs.so.8 - pairlist.cpp:1341-1357 [...]_INTERNAL0808fbd2::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, gmx::ListOfLists<int> const&)Innermost0.020.040.041012.5118100010NA
22332libgromacs.so.8 - calcvir.cpp:61-81 [...]calc_vir(int, float const (*) [3], float const (*) [3], float (*) [3], bool, float const (*) [3])Single0.020.040.041012.512.65810.52000NA
8548libgromacs.so.8 - iterator_interface.hpp:459-459 [...]void _INTERNAL2cbbcd96::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...InBetween0.020.030.031019.141116.461NANANANANANA
26381libgromacs.so.8 - pme_solve.cpp:533-542solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.040.041100100111103000NA
8324libgromacs.so.8 - iterator_interface.hpp:459-459 [...]_INTERNAL5c39f9b1::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> >*)InBetween0.020.030.03110.7425.024.1718.031NANANANANANA
8930libgromacs.so.8 - redistribute.cpp:349-421 [...]_INTERNAL8b842018::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>)InBetween0.010.010.0112.0213.791.331.188.711NANANANANANA
26392libgromacs.so.8 - pme_solve.cpp:485-495solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.010.01110080.43111.3103000NA
23783libgromacs.so.8 - iterator_interface.hpp:459-459 [...]_INTERNAL1153a3b6::setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*)Single0.010.020.021018.75116.86101000NA
23142libgromacs.so.8 - lincs.cpp:1205-1205 [...]_INTERNAL51e532c6::gmx::do_lincs(_INTERNAL51e532c6::gmx::ArrayRefWithPadding<_INTERNAL51e532c6::gmx::BasicVector<float> const>, _INTERNAL51e532c6::gmx::ArrayRefWithPadding<_INTERNAL51e532c6::gmx::BasicVector<float> >, float const (*...Innermost0.010.010.01110010011.21.2104000NA
8821libgromacs.so.8 - partition.cpp:528-539 [...]_INTERNAL2bdc0b8b::make_dd_indices(gmx_domdec_t*, int)InBetween0.010.010.0117.0222.42119.911NANANANANANA
25616libgromacs.so.8 - bonded.cpp:2179-2256 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type _INTERNALad76a5e0::(anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc co...Single0.010.020.02127.7235.751.881.062.421NANANANANANA
23143libgromacs.so.8 - lincs.cpp:1146-1146 [...]_INTERNAL51e532c6::gmx::do_lincs(_INTERNAL51e532c6::gmx::ArrayRefWithPadding<_INTERNAL51e532c6::gmx::BasicVector<float> const>, _INTERNAL51e532c6::gmx::ArrayRefWithPadding<_INTERNAL51e532c6::gmx::BasicVector<float> >, float const (*...Single0.010.020.021100100111103000NA
7322libgromacs.so.8 - pairlist.cpp:2099-2101_INTERNAL0808fbd2::closeIEntry(NbnxnPairlistCpu*, int, bool, float, int, int)Single0.010.010.011012.5118102000NA
6651libgromacs.so.8 - grid.cpp:329-408 [...]_INTERNALa6877fbc::Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>)Outermost0.010.020.021013.891.922.447.671NANANANANANA
7329libgromacs.so.8 - pairlist.cpp:291-295void _INTERNAL0808fbd2::get_cell_range<0>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)Single0.010.010.01114.2917.861.082.078120000NA
8730libgromacs.so.8 - partition.cpp:646-648 [...]_INTERNAL2bdc0b8b::clearDDStateIndices(gmx_domdec_t*, bool)Outermost0.010.010.011011.781112.541NANANANANANA
23776libgromacs.so.8 - sim_util.cpp:150-150 [...]_INTERNAL1153a3b6::postProcessForces(t_commrec const*, long, t_nrnb*, gmx_wallcycle*, float const (*) [3], gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ForceOutputs*, float (*) [3], t_mdatoms const*, t_forcerec const*, gmx::VirtualSitesHa...Single0.010.010.011012.5118102000NA
7591libgromacs.so.8 - stl_uninitialized.h:274-274 [...]void std::vector<nbnxn_cj_t, gmx::DefaultInitializationAllocator<nbnxn_cj_t, std::allocator<nbnxn_cj_t> > >::_M_realloc_insert<nbnxn_cj_t const&>(__gnu_cxx::__normal_iterator<nbnxn_cj_t*, std::vector<nbnxn_cj_t, gmx::Defau...Single0.010.010.011019.16116.17100.5100NA
6642libgromacs.so.8 - grid.cpp:823-834_INTERNALa6877fbc::Nbnxm::sort_cluster_on_flag(int, int, int, gmx::ArrayRef<long const>, gmx::ArrayRef<int>, int*)Innermost0.010.020.021015.48117.24102001NA
8558libgromacs.so.8 - stl_algo.h:621-633 [...]_INTERNAL2cbbcd96::atomInMolblockFromGlobalAtomnr(gmx::ArrayRef<MolblockIndices const>, int)Single0.010.020.021020.31117.13110010NA
25841libgromacs.so.8 - manage_threading.cpp:365-367 [...]_INTERNAL5a3f01e8::calc_bonded_reduction_mask(int, gmx::ThreadForceBuffer<float [4]>*, InteractionDefinitions const&, int, bonded_threading_t const&)Innermost0.010.020.021025114101001NA
1741libgromacs.so.8 - kernel_inner.h:323-326 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.010.01153.8557.692.8311.05120001NA
1744libgromacs.so.8 - kernel_outer.h:465-468 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)InBetween0.010.010.0117676.754.5411.06102660NA
26164libgromacs.so.8 - pme_grid.cpp:395-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Innermost0.010.020.021015.91117.66110000NA
6664libgromacs.so.8 - grid.cpp:1241-1313 [...]Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range<int>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, int const*, int, int, gmx::ArrayRef<int>, gmx::ArrayRef<int>)Single0.010.010.011014.712.472.487.451NANANANANANA
26194libgromacs.so.8 - pme_grid.cpp:496-539 [...]unwrap_periodic_pmegrid(gmx_pme_t*, float*)InBetween0.010.020.021015.5116.591NANANANANANA
4143libgromacs.so.8 - kernel_prune.cpp:76-176 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Outermost0.010.010.01139.9948.861.2311.49111.53.500NA
26395libgromacs.so.8 - pme_solve.cpp:233-237 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.010.0111001001.1211123000NA
23136libgromacs.so.8 - lincs.cpp:1265-1273 [...]_INTERNAL51e532c6::gmx::do_lincs(_INTERNAL51e532c6::gmx::ArrayRefWithPadding<_INTERNAL51e532c6::gmx::BasicVector<float> const>, _INTERNAL51e532c6::gmx::ArrayRefWithPadding<_INTERNAL51e532c6::gmx::BasicVector<float> >, float const (*...Single0.010.010.01141411.178.31122100NA
23166libgromacs.so.8 - lincs.cpp:1305-1374 [...]_INTERNAL51e532c6::gmx::set_lincs_matrix_task(_INTERNAL51e532c6::gmx::Lincs*, (anonymous namespace)::Task*, _INTERNAL51e532c6::gmx::ArrayRef<float const>, int*, int*)InBetween0.010.010.0114.5515.913.441.827.291NANANANANANA
6605libgromacs.so.8 - grid.cpp:1464-1468 [...]Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef<Nbnxm::GridWork>, gmx::Range<int>, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, nbnxn_atomdata_t*)Single0.010.020.021012.5118111230NA
6643libgromacs.so.8 - grid.cpp:825-825_INTERNALa6877fbc::Nbnxm::sort_cluster_on_flag(int, int, int, gmx::ArrayRef<long const>, gmx::ArrayRef<int>, int*)Innermost0.010.010.011015.63116.41NANANANANANA
8312libgromacs.so.8 - domdec_constraints.cpp:226-236 [...]_INTERNAL5c39f9b1::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&...InBetween0.010.010.011014.77117.361NANANANANANA
26161libgromacs.so.8 - pme_grid.cpp:301-303copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)Innermost0.010.010.011018.18117.23110000NA
1764libgromacs.so.8 - kernel_inner.h:421-423 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.020.02161.5463.46311.05121001NA
24119libgromacs.so.8 - vcm.cpp:189-203 [...]calc_vcm_grp(t_mdatoms const&, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<gmx::BasicVector<float> const>, t_vcm*)Single0.010.010.011013.461.041.048101.5101NA
8323libgromacs.so.8 - domdec_constraints.cpp:286-347 [...]_INTERNAL5c39f9b1::atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::ListOfLists<int> const>, int, InteractionList*, std::vector<int, std::allocator<int> >*)Outermost0.010.010.011018.98116.741NANANANANANA
1738libgromacs.so.8 - kernel_inner.h:432-434 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.010.01163.6463.642.1711.06121000NA
8919libgromacs.so.8 - redistribute.cpp:91-100 [...]_INTERNAL8b842018::copyMovedAtomsToBufferPerAtom(gmx::ArrayRef<int const>, int, int, float (*) [3], gmx_domdec_comm_t*)Single0.010.010.011020116.38101.5010.5NA
1750libgromacs.so.8 - kernel_inner.h:293-295 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.010.01153.8557.692.8311.05120001NA
8311libgromacs.so.8 - domdec_constraints.cpp:206-254 [...]_INTERNAL5c39f9b1::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&...Outermost0.010.010.0118.3324.31116.21NANANANANANA
7312libgromacs.so.8 - pairlist.cpp:2323-3618 [...]void _INTERNAL0808fbd2::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, ...InBetween0.010.010.0111.4714.152.71.917.671NANANANANANA
8305libgromacs.so.8 - domdec_constraints.cpp:515-521 [...]dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::Constraints*, int, gmx::ArrayRef<InteractionList>)InBetween0.010.010.011015.97117.2210.67101.330NA
8577libgromacs.so.8 - localtopology.cpp:506-514 [...]int _INTERNAL2cbbcd96::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...InBetween0.010.010.011012.511810.672020NA
8546libgromacs.so.8 - localtopology.cpp:732-788 [...]void _INTERNAL2cbbcd96::make_exclusions_zone<true>(gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef<MolblockIndices const>, std::vector<gmx_moltype_t, std::allocator<gmx_moltype_t> &g...InBetween0.010.020.021021.43117.031NANANANANANA
7321libgromacs.so.8 - pairlist.cpp:282-286void _INTERNAL0808fbd2::get_cell_range<1>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)Single0.010.010.011202011.678100000NA
26195libgromacs.so.8 - pme_grid.cpp:537-539unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.010.020.021012.5118102000NA
1761libgromacs.so.8 - kernel_inner.h:293-295 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.010.01166.6766.672.511.05111000NA
7320libgromacs.so.8 - pairlist.cpp:291-295void _INTERNAL0808fbd2::get_cell_range<1>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)Single0.010.010.01114.2917.861.082.078120000NA
23774libgromacs.so.8 - sim_util.cpp:2096-2121 [...]do_force(_IO_FILE*, t_commrec const*, gmx_multisim_t const*, t_inputrec const&, gmx::Awh*, gmx_enfrot*, gmx::ImdSession*, pull_t*, long, t_nrnb*, gmx_wallcycle*, gmx_localtop_t const*, float const (*) [3], gmx::ArrayRefWithPadding<gmx::BasicVector&l...Single0.010.010.01123.0828.973.5614.551NANANANANANA
23201libgromacs.so.8 - iterator_interface.hpp:459-459 [...]_INTERNAL51e532c6::gmx::set_matrix_indices(_INTERNAL51e532c6::gmx::Lincs*, (anonymous namespace)::Task const&, _INTERNAL51e532c6::gmx::ListOfLists<int> const&, bool)Innermost0.010.010.011017.71117.11101.5001NA
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