options

Loops Index

219 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 1x128 (%) Max Time Over Threads 1x128 (s) Time w.r.t. Wall Time 1x128 (s) Nb Threads 1x128 Vectorization Ratio (%) Vector Length Use (%) Speedup If No Scalar Integer Speedup If FP Vectorized Speedup If Fully Vectorized Speedup If Perfect Load Balancing 1x128 Stride 0 Stride 1 Stride n Stride Unknown Stride Indirect Speedup If Data in L1 1x128
Loop idSource LocationSource FunctionLevelCoverage 1x128 (%)Max Time Over Threads 1x128 (s)Time w.r.t. Wall Time 1x128 (s)Nb Threads 1x128Vectorization Ratio (%)Vector Length Use (%)Speedup If No Scalar IntegerSpeedup If FP VectorizedSpeedup If Fully VectorizedSpeedup If Perfect Load Balancing 1x128Stride 0Stride 1Stride nStride UnknownStride IndirectSpeedup If Data in L1 1x128
6783libgromacs.so.8 - iterator_interface.hpp:459-459 [...]void _INTERNAL9823e5c4::clearBufferFlagged<3>(nbnxn_atomdata_t const&, int, gmx::ArrayRef<float>)Innermost8.358.735.56128021.88115.331.6010004.06
26627libgromacs.so.8 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost67.043.991280251141.7900030NA
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*)Innermost3.33.092.212895.5990.812.911.031.4302540NA
6293libgromacs.so.8 - atomdata.cpp:1091-1190 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcc46d5Innermost2.933.311.951251001001111.6901001NA
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*)Innermost1.222.290.8112895.7191.072.7711.032.8602540NA
26127libgromacs.so.8 - pme_gather.cpp:156-169 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Innermost1.211.180.8112888.8979.17111.081.4902040NA
70gmx - __intel_avx_rep_memcpySingle0.941.130.6212810010011.51.51.8202000NA
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...Innermost0.871.20.58128012.512.9182.1102001NA
6278libgromacs.so.8 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.861.280.5787012.51181.5401600NA
26474libgromacs.so.8 - pme_spread.cpp:104-145 [...]_INTERNAL4c3d769b::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.770.810.511283.1313.671.341.981.6214107NA
23963libgromacs.so.8 - update.cpp:1660-1664 [...]finish_update#0x13839f8Single0.60.660.4128018.75115.331.6900200NA
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*)InBetween0.60.590.412890.3282.533.4911.061.5104870NA
26498libgromacs.so.8 - pme_spread.cpp:639-641_INTERNAL4c3d769b::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.520.690.35128012.51182.0302000NA
23160libgromacs.so.8 - iterator_interface.hpp:459-459 [...]_INTERNAL51e532c6::gmx::lincs_update_atoms_ind(_INTERNAL51e532c6::gmx::ArrayRef<int const>, _INTERNAL51e532c6::gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float, _INTERNAL51e532c6::gmx::ArrayRef<float const>, _INTERNAL51e532c6::...Single0.510.70.3412801311.1482.1201070NA
26516libgromacs.so.8 - pme_spread.cpp:331-400 [...]_INTERNAL4c3d769b::spread_coefficients_bsplines_thread(pmegrid_t const*, PmeAtomComm const*, splinedata_t*, pme_spline_work*)Outermost0.50.650.3412860.8736.961.771.573.781.97NANANANANANA
26504libgromacs.so.8 - pme_spread.cpp:275-292 [...]_INTERNAL4c3d769b::make_bsplines(float**, float**, int, float (*) [3], int, int const*, float const*, bool)Outermost0.440.740.2912826.6222.321.231.776.62.55NANANANANANA
26128libgromacs.so.8 - pme_gather.cpp:76-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost0.380.560.2512833.3327.472.211.495.72.24NANANANANANA
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...Single0.360.380.2412810098.08111.041.6505000NA
26470libgromacs.so.8 - pme_spread.cpp:445-447spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)Innermost0.360.840.24128012.51183.6502000NA
26500libgromacs.so.8 - pme_spread.cpp:639-641_INTERNAL4c3d769b::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.360.490.24128100501122.0402000NA
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...Single0.330.40.2212872.1468.851.511.221.82NANANANANANA
6292libgromacs.so.8 - atomdata.cpp:1088-1190 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcc46d5InBetween0.320.820.211225059.381.1711.13.7304000NA
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...InBetween0.290.410.21282528.692.371.031.432.16NANANANANANA
4144libgromacs.so.8 - kernel_prune.cpp:115-169 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Innermost0.280.260.1812893.1894.031.061.331.41.4410111NA
6782libgromacs.so.8 - kernel_common.cpp:54-78 [...]void _INTERNAL9823e5c4::clearBufferFlagged<3>(nbnxn_atomdata_t const&, int, gmx::ArrayRef<float>)Outermost0.280.30.19128022.92116.481.58NANANANANANA
26501libgromacs.so.8 - pme_spread.cpp:639-641_INTERNAL4c3d769b::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)Innermost0.240.340.161281001001112.1302000NA
9979libgromacs.so.8 - stl_algobase.h:695-695gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Innermost0.210.310.141281001001222.3801000NA
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*...Single0.210.350.1412896.5688.411.1211.082.5200160NA
6291libgromacs.so.8 - atomdata.cpp:1176-1180 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcc46d5Innermost0.20.370.13128019.93116.632.8510.50.510NA
26497libgromacs.so.8 - pme_spread.cpp:585-641 [...]_INTERNAL4c3d769b::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween0.20.350.13128015.972.333.357.632.69NANANANANANA
26634libgromacs.so.8 - fft5d.cpp:916-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.190.20.1312833.3333.331.3313.61.5401020NA
9859libgromacs.so.8 - threaded_force_buffer.cpp:209-211 [...]reduceThreadForceBuffers#0xea385aInnermost0.170.250.11127012.512.8882.2701001NA
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*)Innermost0.150.180.112887.385.523.6211.031.802640NA
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*)Outermost0.150.190.112845.3842.122.351.031.361.9NANANANANANA
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...Single0.130.190.0912891.9170.771.3311.192.11102390NA
26475libgromacs.so.8 - pme_spread.cpp:172-174_INTERNAL4c3d769b::calc_interpolation_idx(gmx_pme_t const*, PmeAtomComm*, int, int, int, int)Single0.130.190.09128012.51182.1101013NA
26195libgromacs.so.8 - pme_grid.cpp:537-539unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.130.250.0996012.51182.0802000NA
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*)InBetween0.130.280.0912786.1581.154.1211.063.1105550NA
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*)Innermost0.130.190.0811094.3491.042.4611.031.901440NA
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*)Innermost0.120.240.081287677.53.4411.04302730NA
6295libgromacs.so.8 - atomdata.cpp:1078-1190 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcc46d5Innermost0.121.250.08271001001113.3801001NA
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*)Innermost0.120.170.0812858.3360.422.8311.052.1320001NA
7338libgromacs.so.8 - pairlist_simd_4xm.h:136-195 [...]_INTERNAL0808fbd2::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.110.110.0712876.7159.011.091.151.471.573100.50NA
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*)Innermost0.10.130.0712866.6766.672.3311.051.8620000NA
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*)Innermost0.080.110.0512861.5463.46311.052.221001NA
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*)Innermost0.080.180.0512466.6766.673.6711.043.620012NA
26463libgromacs.so.8 - pme_spread.cpp:188-199 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)InBetween0.080.110.05128017.5117.442.2NANANANANANA
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 (*...Innermost0.080.110.05128012.511.4210.222.213010NA
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*)Innermost0.070.140.0412266.6766.672.3311.052.820000NA
23780libgromacs.so.8 - sim_util.cpp:473-473 [...]setupForceOutputs#0x1371620Single0.070.090.05128012.511.5121.801000NA
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)Single0.070.090.0512854.8842.911.5811.381.8NANANANANANA
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*)Single0.060.090.0412891.375.361.321.021.172.25110131NA
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, ...Innermost0.060.070.04128012.51.121.4281.7500100NA
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*)Innermost0.050.060.0312766.6766.672.511.05211000NA
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*)Innermost0.050.130.0311366.6766.672.3311.053.2520000NA
9858libgromacs.so.8 - threaded_force_buffer.cpp:207-211 [...]reduceThreadForceBuffers#0xea385aInBetween0.050.10.03128012.511.1883.33NANANANANANA
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, ...InBetween0.050.080.031284.0515.711.781.657.482.67NANANANANANA
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*)Innermost0.050.130.0412153.8557.692.8311.053.2520001NA
9856libgromacs.so.8 - threaded_force_buffer.cpp:182-187 [...]reduceThreadForceBuffers#0xea385aInnermost0.050.070.041285036.461.7114.661.752101.50NA
26471libgromacs.so.8 - pme_spread.cpp:441-445spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)Innermost0.050.130.04124017.31117.53.2510000NA
7337libgromacs.so.8 - pairlist_simd_4xm.h:204-262 [...]_INTERNAL0808fbd2::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.040.050.0212878.0359.221.061.151.472.53000.51NA
26624libgromacs.so.8 - fft5d.cpp:804-855 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.040.10.02126017.46117.315NANANANANANA
26194libgromacs.so.8 - pme_grid.cpp:496-539 [...]unwrap_periodic_pmegrid(gmx_pme_t*, float*)InBetween0.040.10.0395015.5116.592.5NANANANANANA
23260libgromacs.so.8 - md_support.cpp:139-157 [...]calc_ke_part_normal#0x1345ec2Innermost0.040.080.031281.7514.091.121.259.742.67NANANANANANA
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])Single0.040.060.02128012.51.1118302010NA
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...Single0.040.080.0312832.8437.751.781.031.832.67NANANANANANA
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&)Innermost0.030.060.02123025114301001NA
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...Single0.030.050.021246.6716.471.481.238.272.5NANANANANANA
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*)Outermost0.030.050.0212742.637.82.711.061.342.5NANANANANANA
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*,...Single0.030.070.0212199.2891.341.1811.063.5200180NA
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],...Outermost0.030.060.021252.4414.761.141.126.93NANANANANANA
26496libgromacs.so.8 - pme_spread.cpp:585-641 [...]_INTERNAL4c3d769b::reduce_threadgrid_overlap(gmx_pme_t const*, pmegrids_t const*, int, float*, float*, float*, int)InBetween0.030.060.02119012.51183NANANANANANA
9954libgromacs.so.8 - threaded_force_buffer.cpp:122-122 [...]gmx::ThreadForceBuffer<float [4]>::resizeBufferAndClearMask(int)Single0.030.060.0212102511.56301000NA
23922libgromacs.so.8 - update.cpp:920-1840 [...]gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef<ParticleType const>, gmx::ArrayRef<float const>, gmx::ArrayRef<gmx::BasicVector<float> const>, t_state*, gmx::ArrayRefWithPadding<gmx::BasicVe...Outermost0.030.060.0211331.9630.343.251.661.643NANANANANANA
26466libgromacs.so.8 - pme_spread.cpp:197-199spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)Innermost0.030.060.0212810010011.51.5302000NA
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*)InBetween0.030.070.0212477.8974.214.311.073.503980NA
26467libgromacs.so.8 - pme_spread.cpp:197-199spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)Innermost0.020.050.01107012.51182.502000NA
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...Single0.020.040.01118012.5118402000NA
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]...Single0.020.030.011126.4616.5811.797.15311420NA
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 (*...Outermost0.020.050.01111012.51.722.1585NANANANANANA
7348libgromacs.so.8 - iterator_interface.hpp:459-459 [...]_INTERNAL0808fbd2::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, gmx::ListOfLists<int> const&)InBetween0.020.040.01116013.46117.814NANANANANANA
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, ...Innermost0.020.030.01115012.51.121.428300100NA
26626libgromacs.so.8 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.020.070.01830251143.500020NA
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...Single0.020.050.02123012.51.051.078.22.506010NA
10005libgromacs.so.8 - threaded_force_buffer.cpp:278-280 [...]gmx::ThreadedForceBuffer<float [4]>::setupReduction()Innermost0.021.380.01133.3333.332.6713.2121003NA
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*)InBetween0.020.060.0110276.9273.214.4711.07303860NA
6277libgromacs.so.8 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.020.060.0184012.5118301200NA
7532libgromacs.so.8 - 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>...Single0.020.040.02119025114201000NA
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...InBetween0.020.050.01120019.141116.462.5NANANANANANA
25826libgromacs.so.8 - listed_forces.cpp:421-451 [...]_INTERNAL558aa7eb::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>, gmx::Ar...Innermost0.010.0105926.6729.512.481.374.411NANANANANANA
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*)Innermost0.010.0206457.1458.931.1711.17220100NA
26401libgromacs.so.8 - pme_solve.cpp:456-469solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.019114.2917.861210.67217000NA
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*)Innermost0.010.0305866.6766.672.3311.05320000NA
26373libgromacs.so.8 - pme_solve.cpp:97-560 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.010.030.0110213.520.831.921.721.553NANANANANANA
26164libgromacs.so.8 - pme_grid.cpp:395-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Innermost0.010.05070015.91117.66510000NA
26381libgromacs.so.8 - pme_solve.cpp:533-542solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.0182100100111203000NA
7336libgromacs.so.8 - pairlist_simd_4xm.h:268-273 [...]_INTERNAL0808fbd2::makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.010.020705.5618.75116.812NANANANANANA
9978libgromacs.so.8 - stl_algobase.h:684-685gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.010.03079012.511.512301000NA
23174libgromacs.so.8 - lincs.cpp:1702-1708 [...]_INTERNAL51e532c6::gmx::lincs_thread_setup(_INTERNAL51e532c6::gmx::Lincs*, int)Innermost0.010.030.01100021.67117.053NANANANANANA
7479libgromacs.so.8 - pairlist.cpp:3735-3746 [...]void _INTERNAL0808fbd2::copySelectedListRange<true>(nbnxn_ci_t const*, NbnxnPairlistCpu const*, NbnxnPairlistCpu*, std::array<unsigned long, 2ul>*, int, int, int)InBetween0.010.050.0180022.37116.65NANANANANANA
6264libgromacs.so.8 - atomdata.cpp:977-982 [...]nbnxn_atomdata_copy_x_to_nbat_x#0xcc220dInnermost0.010.02059015117.38232010NA
26468libgromacs.so.8 - pme_spread.cpp:438-1023 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)InBetween0.010.03075015.63117.473NANANANANANA
23782libgromacs.so.8 - sim_util.cpp:473-473 [...]setupForceOutputs#0x137132cSingle0.010.03075012.511.512301000NA
7347libgromacs.so.8 - pairlist.cpp:1330-1430 [...]_INTERNAL0808fbd2::setExclusionsForIEntry(Nbnxm::GridSet const&, NbnxnPairlistCpu*, bool, int, gmx::ListOfLists<int> const&)Outermost0.010.02071018.18116.912NANANANANANA
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*)InBetween0.010.040.011054.5515.913.441.827.294NANANANANANA
26402libgromacs.so.8 - pme_solve.cpp:440-453solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.0207815.7918.421210.67217000NA
26389libgromacs.so.8 - pme_solve.cpp:498-510solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.0206310091.25111.12226000NA
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...InBetween0.010.03063012.511830.672020NA
26464libgromacs.so.8 - pme_spread.cpp:197-199spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)Innermost0.010.030.0177012.5118302000NA
23187libgromacs.so.8 - lincs.cpp:1986-2012 [...]_INTERNAL51e532c6::gmx::set_matrix_indices(_INTERNAL51e532c6::gmx::Lincs*, (anonymous namespace)::Task const&, _INTERNAL51e532c6::gmx::ListOfLists<int> const&, bool)Outermost0.010.040.01106021.53117.044NANANANANANA
23273libgromacs.so.8 - mdatoms.cpp:267-437 [...]atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*)Innermost0.010.030.0110313.0120.431.482.167.233NANANANANANA
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*)Innermost0.010.040.017153.8557.692.8311.05420001NA
26612libgromacs.so.8 - fft5d.cpp:755-1382 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Outermost0.010.02070016.281111.112NANANANANANA
7346libgromacs.so.8 - pairlist.cpp:3115-3115 [...]_INTERNAL0808fbd2::setBufferFlags(NbnxnPairlistCpu const&, int, int, std::array<unsigned long, 2ul>*, int)Single0.010.0206002511.56201100NA
26469libgromacs.so.8 - pme_spread.cpp:441-1023 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int)InBetween0.010.030.01100014.38117.093NANANANANANA
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*)Innermost0.010.030.017266.6766.672.3311.05320000NA
26631libgromacs.so.8 - fft5d.cpp:868-918 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.030.0194014.42117.863NANANANANANA
26623libgromacs.so.8 - fft5d.cpp:804-855 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.04051014.71117.364NANANANANANA
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*)Innermost0.010.0206353.8557.692.8311.05220001NA
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*)Innermost0.010.0205953.8557.692.8311.05220001NA
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>)Single0.010.01062014.712.472.487.451NANANANANANA
6289libgromacs.so.8 - atomdata.cpp:1022-1190 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce#0xcc46d5InBetween0.010.02078521.093.1111.72NANANANANANA
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>)Outermost0.010.03065013.891.922.447.673NANANANANANA
26375libgromacs.so.8 - pme_solve.cpp:554-560solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.030.018410070.83111.56302000NA
22331libgromacs.so.8 - calcvir.cpp:61-81 [...]calc_vir#0x130629fInnermost0.010.030.0180012.511831.50200NA
7491libgromacs.so.8 - pairlist.cpp:3654-3657 [...]_INTERNAL0808fbd2::reduce_buffer_flags(gmx::ArrayRef<PairsearchWork>, int, gmx::ArrayRef<std::array<unsigned long, 2ul> >)Innermost0.010.690.011025114102000NA
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*)Innermost0.010.0207466.6766.672.3311.05220000NA
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*)Innermost0.010.030.017366.6766.673.6711.04320012NA
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 (*...Innermost0.010.030.019010010011.21.2304000NA
23186libgromacs.so.8 - stl_iterator.h:806-887 [...]lincs_thread_setup#0x1340d1fInnermost0.010.02066020.83116.522NANANANANANA
26385libgromacs.so.8 - pme_solve.cpp:521-530solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.030.0178100100111303000NA
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*)InBetween0.010.040.018184.7882.073.9511.05403650NA
26379libgromacs.so.8 - pme_solve.cpp:233-237 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.030.011031001001.1211323000NA
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)Innermost0.010.030.01105017.71117.11301.5001NA
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...Outermost0.010.030.01743.1519.714.1919.313NANANANANANA
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*)Innermost0.010.030.019487.7286.182.9111.04302540NA
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