options

Loops Index

199 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 GFLOPS 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
Loop idSource LocationSource FunctionLevelCoverage 1x128 (%)Max Time Over Threads 1x128 (s)Time w.r.t. Wall Time 1x128 (s)Nb Threads 1x128GFLOPS 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 Indirect
2070libgromacs.so.8 - kernel_common.cpp:56-76 [...]clearForceBuffer(nbnxn_atomdata_t*, int)Single8.638.75.51280.0053.5765.1811.752.151.601.330.3300
16378libgromacs.so.8 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost7.217.934.591280.0002511.094.361.7510040
605libgromacs.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*)Innermost7.116.14.531287259.1980.7283.181111.3620125
603libgromacs.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*)Innermost2.824.61.81287143.7782.4784.71112.5820125
1937libgromacs.so.8 - atomdata.cpp:1091-1093 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost2.53.051.5912519.381001001111.8901002
16008libgromacs.so.8 - pme_gather.cpp:156-156 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Innermost1.321.360.841281199.2390.9182.95111.061.6402030
612libgromacs.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*)Innermost1.071.030.681288620.7584.286.211111.5120134
16262libgromacs.so.8 - pme_spread.cpp:639-641spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted]Innermost1.051.630.671284.08012.51182.4702000
1871libgromacs.so.8 - atomdata.cpp:226-233copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single1.031.50.66870.00012.51.06181.5601110
92gmx - __intel_avx_rep_memcpySingle0.881.170.5612810.9910010011.51.52.1302000
16320libgromacs.so.8 - pme_spread.cpp:104-145 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.18]Innermost0.850.860.5412881.2517.6519.121.311.94.581.6214109
14469libgromacs.so.8 - settle.cpp:425-425 [...]void gmx::settleTemplateWrapper<gmx::SimdFloat, gmx::SimdFBool, 8, float const*>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, bool, float (*) [3], bool*)Single0.80.840.51128335.5896.5781.421.1111.161.68200451
14619libgromacs.so.8 - update.cpp:1660-1664 [...]gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef<unsigned short const>, t_state*, gmx_wallcycle*, bool) [clone .extracted]Single0.650.620.411280.00016.67116.861.5120200
16294libgromacs.so.8 - pme_spread.cpp:358-400 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.11]InBetween0.630.740.4128892.6959.0936.511.881.673.91.85NANANANANA
14197libgromacs.so.8 - lincs.cpp:278-295 [...]gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>)InBetween0.620.650.412858.2822.9424.821.92.536.451.6710.50.542
16371libgromacs.so.8 - fft5d.cpp:916-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.581.120.371280.000251.21143.0301040
16009libgromacs.so.8 - pme_gather.cpp:94-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost0.550.770.351281449.4548.8230.541.871.747.072.26NANANANANA
14203libgromacs.so.8 - lincs.cpp:425-440 [...]gmx::lincs_update_atoms_ind(gmx::ArrayRef<int const>, gmx::ArrayRef<(anonymous namespace)::AtomPair const>, float, gmx::ArrayRef<float const>, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>, flo...Single0.540.810.35128141.5527.7822.2211.235.52.3801043
16264libgromacs.so.8 - pme_spread.cpp:639-641spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted]Innermost0.540.90.341288.581001001112.6502000
1936libgromacs.so.8 - atomdata.cpp:1091-1093 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost0.531.30.3412518.901001001113.8201001
14198libgromacs.so.8 - lincs.cpp:290-292gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>)Innermost0.50.720.3212842.85012.512.9182.2502001
14603libgromacs.so.8 - update.cpp:486-486 [...]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...Single0.470.510.3128104.8610095.45111.081.705000
16301libgromacs.so.8 - pme_spread.cpp:277-975 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.11]InBetween0.460.620.3128480.1745.4931.311.772.652.14NANANANANA
610libgromacs.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*)Innermost0.450.840.291288047.5887.3388.91111330144
15641libgromacs.so.8 - bonded.cpp:1151-1170 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*...Single0.430.510.27128484.3573.8459.891.281.011.361.89NANANANANA
606libgromacs.so.8 - impl_x86_avx_256_simd_float.h:96-406 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.320.370.211287222.1985.3187.041111.8521191
14199libgromacs.so.8 - lincs.cpp:290-292 [...]gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>)Innermost0.290.470.1812847.4738.4638.4611.231.682.6102004
1133libgromacs.so.8 - kernel_prune.cpp:115-167 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Innermost0.280.290.181284839.6688.6490.341.0811.081.7111011
1935libgromacs.so.8 - atomdata.cpp:1088-1093 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]InBetween0.280.60.1812214.5122.2238.891.7511.353.16NANANANANA
604libgromacs.so.8 - impl_x86_avx_256_simd_float.h:96-406 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.270.470.171287127.9186.0387.681112.7621191
4901libgromacs.so.8 - threaded_force_buffer.cpp:78-78 [...]gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.250.490.161280.001001001223.0601001
600libgromacs.so.8 - kernel_outer.h:206-496 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.220.260.141286647.896857.351.031.481.981.86NANANANANA
601libgromacs.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*)Innermost0.20.280.131185299.4696.9297.39111220142
1939libgromacs.so.8 - atomdata.cpp:1176-1180 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost0.20.330.1312830.0723.5327.942.2915.932.54NANANANANA
16085libgromacs.so.8 - pme_grid.cpp:537-539unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone .extracted]Innermost0.190.330.12990.00012.51182.202000
16312libgromacs.so.8 - pme_spread.cpp:172-174spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.18]Innermost0.180.190.111287.83012.51181.7302001
14189libgromacs.so.8 - lincs.cpp:845-857 [...]gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa...Single0.160.160.1128352.9790.3268.391.211.281.6221131
4842libgromacs.so.8 - threaded_force_buffer.cpp:209-211 [...]void gmx::(anonymous namespace)::reduceThreadForceBuffers<float [4]>(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<std::unique_ptr<gmx::ThreadForceBuffer<float [4]>, std::default_delete<gmx::ThreadForceBuffer<fl...Innermost0.130.240.0812878.61402511.674.73311004
3497libgromacs.so.8 - pairlist_simd_4xm.h:136-193 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]Innermost0.130.130.09128482.2173.8558.241.251.191.421.632.5010.50
14188libgromacs.so.8 - lincs.cpp:1135-1137 [...]gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa...Innermost0.10.120.07128162.93012.511.4210.22213010
4841libgromacs.so.8 - threaded_force_buffer.cpp:209-211 [...]void gmx::(anonymous namespace)::reduceThreadForceBuffers<float [4]>(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<std::unique_ptr<gmx::ThreadForceBuffer<float [4]>, std::default_delete<gmx::ThreadForceBuffer<fl...Innermost0.10.190.0612869.10402512.185.53.1711001
16307libgromacs.so.8 - pme_spread.cpp:188-199 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.11]InBetween0.10.120.061280.00019.64117.222NANANANANA
93gmx - __intel_avx_rep_memsetSingle0.090.110.061280.001001001221.8301000
15873libgromacs.so.8 - pairs.cpp:863-884 [...]void 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)Single0.090.110.061281049.7266.8149.791.681.021.311.83NANANANANA
16090libgromacs.so.8 - pme_grid.cpp:520-522unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone .extracted.30]Innermost0.090.180.06970.00012.511.5122.5702000
1934libgromacs.so.8 - atomdata.cpp:1078-1080 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost0.091.080.062827.791001001114.1501002
14470libgromacs.so.8 - settle.cpp:425-425 [...]void gmx::settleTemplateWrapper<gmx::SimdFloat, gmx::SimdFBool, 8, float const*>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, bool, float (*) [3], bool*)Single0.090.130.06128376.8497.1183.831.111.142.17224391
16309libgromacs.so.8 - pme_spread.cpp:197-199spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.11]Innermost0.070.080.041280.00100100111202000
3490libgromacs.so.8 - pairlist_simd_4xm.h:136-273 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]InBetween0.070.090.05128502.6313.4819.982.822.7711.551.8NANANANANA
3503libgromacs.so.8 - pairlist.cpp:3520-3522PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]Innermost0.060.070.04128503.727.1415.181.091.416.991.7510100
14184libgromacs.so.8 - lincs.cpp:966-978 [...]gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa...Innermost0.060.080.04128461.4494.1272.7911.051.26225010
613libgromacs.so.8 - impl_x86_avx_256_simd_float.h:96-406 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.060.080.041288259.1988.4389.811112210101
15650libgromacs.so.8 - bonded.cpp:2066-2126 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*,...Single0.060.090.041282295.4347.2547.021.2911.452.25NANANANANA
3548libgromacs.so.8 - stl_algobase.h:911-912std::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>...Single0.060.080.041260.001005011.53211000
611libgromacs.so.8 - simd_diagonal_masker.h:104-169 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.050.120.031288979.5289.4890.741114210120
4845libgromacs.so.8 - threaded_force_buffer.cpp:182-186 [...]void gmx::(anonymous namespace)::reduceThreadForceBuffers<float [4]>(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<std::unique_ptr<gmx::ThreadForceBuffer<float [4]>, std::default_delete<gmx::ThreadForceBuffer<fl...Innermost0.050.060.0312878.7136.3634.092.4613.752NANANANANA
3496libgromacs.so.8 - pairlist_simd_4xm.h:204-260 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]Innermost0.040.060.02128599.8276.6758.911.241.181.3832.5001.50
607libgromacs.so.8 - kernel_outer.h:222-506 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.040.060.021288872.5469.2960.451.031.551.933NANANANANA
4888libgromacs.so.8 - threaded_force_buffer.cpp:122-122 [...]gmx::ThreadForceBuffer<float [4]>::resizeBufferAndClearMask(int)Single0.040.080.021200.00100100122401000
1929libgromacs.so.8 - atomdata.cpp:1142-1148 [...]reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone .extracted]Innermost0.040.060.0312895.96012.511.18202001
16177libgromacs.so.8 - pme_solve.cpp:233-233 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.050.021283895.3095.2495.831112.513000
14258libgromacs.so.8 - md_support.cpp:139-157 [...]calc_ke_part_normal(gmx::ArrayRef<gmx::BasicVector<float> const>, t_grpopts const*, t_mdatoms const*, gmx_ekindata_t*, t_nrnb*, bool) [clone .extracted]Innermost0.040.060.03128337.4621.0527.711.181.161.852NANANANANA
1933libgromacs.so.8 - atomdata.cpp:1078-1080 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost0.030.340.022731.311001001114.2501001
14607libgromacs.so.8 - update.cpp:367-393 [...]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...Single0.030.060.02128321.0035.2925.741.071.174.13311510
16263libgromacs.so.8 - pme_spread.cpp:635-641spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted]InBetween0.030.080.021289.81021.88117.354NANANANANA
16376libgromacs.so.8 - fft5d.cpp:849-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.030.110.021200.00018.24115.695.5NANANANANA
608libgromacs.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*)Innermost0.030.060.021185311.6397.1497.56111340133
16290libgromacs.so.8 - pme_spread.cpp:441-447 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.11]Innermost0.020.060.0112012.13025114610000
3495libgromacs.so.8 - pairlist.cpp:162-963 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]Innermost0.020.030.01128529.766.717.61119.48310.5022
4840libgromacs.so.8 - threaded_force_buffer.cpp:207-211 [...]void gmx::(anonymous namespace)::reduceThreadForceBuffers<float [4]>(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<std::unique_ptr<gmx::ThreadForceBuffer<float [4]>, std::default_delete<gmx::ThreadForceBuffer<fl...InBetween0.020.050.01128111.25020216.8952.5002.750.75
16173libgromacs.so.8 - pme_solve.cpp:233-560 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.020.030.011285406.5752.8946.861.481.051.363NANANANANA
4119libgromacs.so.8 - stl_vector.h:346-1762 [...]void 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> > const&, gmx:...InBetween0.020.060.011130.00022.071114.993NANANANANA
14272libgromacs.so.8 - mdatoms.cpp:266-437 [...]atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*) [clone .extracted]Outermost0.020.040.011173.509.7618.241.372.159.014NANANANANA
16377libgromacs.so.8 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.020.120.02720.00025114400020
14507libgromacs.so.8 - sim_util.cpp:149-150 [...]sum_forces(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> const>) [clone .extracted]Single0.020.040.0112860.0028.5723.21115.33400200
2012libgromacs.so.8 - grid.cpp:1068-1087 [...]Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, nbnxn_atomdata_t*, gmx::Range<int>, gmx::ArrayRef<int>)Innermost0.020.040.01850.0026.3224.342.5614.49211002
3486libgromacs.so.8 - pairlist.cpp:1330-1430 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]InBetween0.020.040.01128964.39015.63117.534NANANANANA
16174libgromacs.so.8 - pme_solve.cpp:554-559solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.050.011285796.1910087.5111502000
4900libgromacs.so.8 - threaded_force_buffer.cpp:78-78 [...]gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.020.030.01920.00100100122301001
4911libgromacs.so.8 - threaded_force_buffer.cpp:278-278 [...]gmx::ThreadedForceBuffer<float [4]>::setupReduction()Innermost0.021.290.0110.00100501.3312111002
602libgromacs.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*)Innermost0.020.040.011178057.7296.3896.68111221162
15696libgromacs.so.8 - vec.h:141-335 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, flo...Single0.020.040.01128374.0023.920.171.331.65.254103.512
3504libgromacs.so.8 - pairlist.cpp:3505-3507PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]Innermost0.020.030.01128458.26012.51.111.468310100
16179libgromacs.so.8 - pme_solve.cpp:533-542solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.040.011286368.8387.589.06111.1403000
15651libgromacs.so.8 - bonded.cpp:2179-2256 [...]std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*...Single0.010.030950.0059.0962.941.3811.333NANANANANA
16374libgromacs.so.8 - fft5d.cpp:823-1132 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.050460.00020.51116.215NANANANANA
3408libgromacs.so.8 - pairlist.cpp:3654-3654 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*)Innermost0.010.63010.0010050112102000
16067libgromacs.so.8 - pme_grid.cpp:502-504unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.010.820.0110.00012.511.512102000
3527libgromacs.so.8 - stl_vector.h:1189-1198 [...]rebalanceSimpleLists(gmx::ArrayRef<NbnxnPairlistCpu const>, gmx::ArrayRef<NbnxnPairlistCpu>, gmx::ArrayRef<PairsearchWork>) [clone .extracted]Innermost0.010.040.01840.0021.1128.333.415.66430.5111.5
16367libgromacs.so.8 - fft5d.cpp:758-1369 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Outermost0.010.040.01128215.88017.02118.364NANANANANA
16288libgromacs.so.8 - pme_spread.cpp:439-447 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.11]InBetween0.010.030.01894.63023.963.514.423NANANANANA
3476libgromacs.so.8 - pairlist.cpp:194-4119 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]InBetween0.010.030.01128237.138.6217.461.811.421.933NANANANANA
3487libgromacs.so.8 - pairlist.cpp:1341-1351 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]Innermost0.010.0101280.00012.5118010001
14183libgromacs.so.8 - lincs.cpp:1205-1205 [...]gmx::do_lincs(gmx::ArrayRefWithPadding<gmx::BasicVector<float> const>, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, float const (*) [3], t_pbc*, gmx::Lincs*, int, gmx::ArrayRef<float const>, t_commrec const*, bool, floa...Innermost0.010.040.0112562.2510010011.21.2404000
15836libgromacs.so.8 - manage_threading.cpp:365-367 [...]setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone .extracted]Innermost0.010.020.01830.00025114201010
16192libgromacs.so.8 - pme_solve.cpp:456-469solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.011281537.645.8814.711210.67207000
1925libgromacs.so.8 - atomdata.cpp:977-986 [...]nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::AtomLocality, float const (*) [3], nbnxn_atomdata_t*) [clone .extracted]Innermost0.010.020.01760.00020.83116.52230020
13655libgromacs.so.8 - constr.cpp:590-610 [...]gmx::Constraints::Impl::apply(bool, bool, long, int, float, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> >, float const (*)...Single0.010.030.01790.6331.8230.92.2912.043400.510
16308libgromacs.so.8 - pme_spread.cpp:197-199spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.11]Innermost0.010.020.01920.00012.5118202000
1938libgromacs.so.8 - atomdata.cpp:1176-1180 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost0.010.0201100.0026.6730.422.6314.9101.510.500
16260libgromacs.so.8 - pme_spread.cpp:574-702 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted]InBetween0.010.010770.005.1319.7910.04112.611NANANANANA
2017libgromacs.so.8 - grid.cpp:329-407 [...]Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>)Outermost0.010.020.01784.63014.063.692.997.682NANANANANA
15872libgromacs.so.8 - vec.h:141-345 [...]do_pairs(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 const>, gmx::ArrayRef<bool const>, gmx::ArrayRef<un...Single0.010.020.01128257.5015.8218.391.531.369.042NANANANANA
14219libgromacs.so.8 - stl_vector.h:346-1762 [...]gmx::lincs_thread_setup(gmx::Lincs*, int) [clone .extracted.52]Innermost0.010.020.011040.0023.5329.414.1515.912NANANANANA
15706libgromacs.so.8 - bonded.cpp:1913-2008 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, floa...Innermost0.010.020.01128263.63014.031.221.157.63220031
15811libgromacs.so.8 - utilities.h:56-57 [...]calcBondedForces(InteractionDefinitions const&, bonded_threading_t*, float const (*) [3], t_forcerec const*, t_pbc const*, float (*) [3], gmx_enerdata_t*, t_nrnb*, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float con...InBetween0.010.030.01128254.1327.2730.112.211.454.13NANANANANA
14205libgromacs.so.8 - lincs.cpp:1986-2260 [...]gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef<float const>, float, bool, t_commrec const*, gmx::Lincs*) [clone .extracted]InBetween0.010.020.01870.00022.531115.622NANANANANA
3477libgromacs.so.8 - stl_vector.h:919-1798 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]InBetween0.010.020.01128281.3822.3127.982.311.772NANANANANA
3515libgromacs.so.8 - pairlist.cpp:2092-2096 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone .extracted.67]Innermost0.010.0101280.00013.021180NANANANANA
1931libgromacs.so.8 - atomdata.cpp:1022-1192 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]InBetween0.010.030960.007.4120.254.1115.740NANANANANA
2022libgromacs.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>)Single0.010.0201020.00014.472.052.367.452NANANANANA
4839libgromacs.so.8 - threaded_force_buffer.cpp:170-211 [...]void gmx::(anonymous namespace)::reduceThreadForceBuffers<float [4]>(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<std::unique_ptr<gmx::ThreadForceBuffer<float [4]>, std::default_delete<gmx::ThreadForceBuffer<fl...Outermost0.010.030.0112017.38519.382.9616.933NANANANANA
16261libgromacs.so.8 - pme_spread.cpp:633-641spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted]InBetween0.010.050.01984.50020.31115.235NANANANANA
15835libgromacs.so.8 - manage_threading.cpp:365-367 [...]setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone .extracted]Innermost0.010.020730.00025114201010
14222libgromacs.so.8 - lincs.cpp:1305-1374 [...]gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef<float const>, float) [clone .extracted]InBetween0.010.020.0110611.00014.7122.467.52NANANANANA
4128libgromacs.so.8 - hashedmap.h:274-281 [...]int 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> const>, Int...Outermost0.010.030.01600.006.2516.413.07116.63NANANANANA
16310libgromacs.so.8 - stl_uninitialized.h:318-687 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.18]Outermost0.010.030.011035.754.420.333.3117.033NANANANANA
1132libgromacs.so.8 - kernel_prune.cpp:76-176 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Outermost0.010.0201280.006.5721.541.271.512.0700.670.6701.332.67
16183libgromacs.so.8 - pme_solve.cpp:498-510solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.0201280.0010090.91111.1016000
16283libgromacs.so.8 - pme_spread.cpp:188-988 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone .extracted.11]Outermost0.010.0201260.008.3323.264.512.161.270NANANANANA
16375libgromacs.so.8 - fft5d.cpp:845-1132 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.040.01660.00018.75117.24NANANANANA
16181libgromacs.so.8 - pme_solve.cpp:521-530solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.011285724.9487.589.06111.1203000
16370libgromacs.so.8 - fft5d.cpp:912-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.030.01970.00018.452.7417.083NANANANANA
13616libgromacs.so.8 - calcvir.cpp:61-67 [...]calc_vir(int, float const (*) [3], float const (*) [3], float (*) [3], bool, float const (*) [3]) [clone .extracted]Innermost0.010.020.01128404.2564.2954.4611.091.45200200
4399libgromacs.so.8 - vec.h:141-198 [...]dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*) [clone .extracted]InBetween0.010.020600.0016.6719.421.761.99.082NANANANANA
16193libgromacs.so.8 - pme_solve.cpp:440-453solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.030.01128848.765.8814.711210.67307000
15990libgromacs.so.8 - pme.cpp:1397-1407gmx_pme_do(gmx_pme_t*, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<float const>, gmx::ArrayRef<flo...Single0.010.020.0110922.00017.943.42110.7824.50002
14214libgromacs.so.8 - lincs.cpp:1992-1997 [...]gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef<float const>, float, bool, t_commrec const*, gmx::Lincs*) [clone .extracted]Innermost0.010.020690.00020.31115.1920.51.5001
2008libgromacs.so.8 - grid.cpp:823-834Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, Nbnxm::BoundingBox*)Innermost0.010.020600.00015.33117.27201002
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