options

Loops Index

197 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)Single8.549.64.861280.0053.5765.1811.752.151.9801.330.3300
16378libgromacs.so.8 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost7.738.324.41280.0002511.094.361.910040
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*)Innermost7.076.184.031288186.6080.7283.181111.5420125
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*)Innermost2.894.621.641287900.7082.4784.71112.8220125
1937libgromacs.so.8 - atomdata.cpp:1091-1093 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost2.783.661.5812419.411001001112.2601002
16008libgromacs.so.8 - pme_gather.cpp:156-156 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Innermost1.481.440.841281236.6690.9182.95111.061.7102030
1871libgromacs.so.8 - atomdata.cpp:226-233copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single1.161.820.66870.00012.51.06181.8801110
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*)Innermost1.131.020.641289156.6984.286.211111.5920134
92gmx - __intel_avx_rep_memcpySingle0.961.10.5412814.1910010011.51.52.0402000
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]Innermost0.951.110.5412881.0317.6519.121.311.94.582.0614109
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]Innermost0.91.370.511285.30012.51182.6902000
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*)Single0.871.020.5128340.8596.5781.421.1111.162.08200451
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]InBetween0.760.850.43128831.4159.0936.511.881.673.91.98NANANANANA
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]Single0.740.680.421280.00016.67116.861.6220200
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>)Innermost0.620.920.3512847.33012.512.9182.6302001
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...Single0.580.740.33128145.4127.7822.2211.235.52.2401043
1936libgromacs.so.8 - atomdata.cpp:1091-1093 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost0.581.070.3312519.471001001113.1501001
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]Innermost0.570.750.321289.131001001112.3402000
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...Single0.540.530.31128101.2310095.45111.081.7105000
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]InBetween0.520.720.3128480.5845.4931.311.772.652.48NANANANANA
16009libgromacs.so.8 - pme_gather.cpp:94-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost0.520.670.291281635.7548.8230.541.871.747.072.31NANANANANA
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*...Single0.480.520.27128481.9173.8459.891.281.011.361.93NANANANANA
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*)Innermost0.460.780.261288955.5187.3388.91111330144
16371libgromacs.so.8 - fft5d.cpp:916-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.460.460.261280.000251.21141.7701040
1935libgromacs.so.8 - atomdata.cpp:1088-1093 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]InBetween0.460.780.2612215.9222.2238.891.7511.352.89NANANANANA
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>)InBetween0.40.480.2312873.2622.9424.821.92.536.452.0910.50.542
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>)Innermost0.360.540.2112747.9238.4638.4611.231.682.5702004
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*)Innermost0.30.30.171288410.9885.3187.041111.7621191
1133libgromacs.so.8 - kernel_prune.cpp:115-167 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Innermost0.290.270.171285124.6088.6490.341.0811.081.5911020
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*)Innermost0.260.450.151287809.6886.0387.68111321191
4901libgromacs.so.8 - threaded_force_buffer.cpp:78-78 [...]gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.250.450.141280.001001001223.2101001
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*)Innermost0.210.280.121185844.4396.9297.391112.1520142
16085libgromacs.so.8 - pme_grid.cpp:537-539unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone .extracted]Innermost0.20.330.11950.00012.51182.202000
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*)Outermost0.190.250.111287609.496857.351.031.481.982.27NANANANANA
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]Innermost0.160.190.0912810.67012.51182.1102001
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...Single0.160.160.09128382.9490.3268.391.211.281.78221131
1939libgromacs.so.8 - atomdata.cpp:1176-1180 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost0.160.210.0912827.3323.5327.942.2915.932.33NANANANANA
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]Innermost0.130.140.07128582.6373.8558.241.251.191.4222.5010.50
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...Innermost0.130.250.0712790.59402511.674.733.5711004
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...Innermost0.110.20.0612875.73402512.185.53.3311001
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]InBetween0.110.130.071280.00019.64117.222.17NANANANANA
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...Innermost0.110.130.06128186.44012.511.4210.222.1713010
93gmx - __intel_avx_rep_memsetSingle0.10.110.061280.001001001221.8301000
1934libgromacs.so.8 - atomdata.cpp:1078-1080 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost0.10.820.052835.131001001113.2801002
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*)Single0.10.130.06128375.3497.1183.831.111.142.17224391
16090libgromacs.so.8 - pme_grid.cpp:520-522unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone .extracted.30]Innermost0.090.150.05990.00012.511.5122.1402000
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)Single0.080.090.051281277.5266.8149.791.681.021.311.8NANANANANA
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]InBetween0.080.090.05128534.0613.4819.982.822.7711.551.8NANANANANA
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]Innermost0.070.070.04128502.577.1415.181.091.416.991.7510100
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...Innermost0.070.10.04128449.4494.1272.7911.051.262.525010
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*)Innermost0.060.080.041288327.5988.4389.811112210101
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]Innermost0.060.090.041270.001001001112.2502000
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*,...Single0.050.060.031282543.8647.2547.021.2911.452NANANANANA
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]Innermost0.050.070.03128337.1721.0527.711.181.161.852.33NANANANANA
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*)Innermost0.050.10.031289091.9089.4890.741113.33210120
1929libgromacs.so.8 - atomdata.cpp:1142-1148 [...]reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone .extracted]Innermost0.040.060.02128141.50012.511.18302001
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]Innermost0.040.060.02128638.3876.6758.911.241.181.3832.5001.50
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...Innermost0.040.040.0212884.8136.3634.092.4613.752NANANANANA
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]InBetween0.040.060.021249.31021.88117.353NANANANANA
16377libgromacs.so.8 - fft5d.cpp:853-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.040.170.02880.000251144.2500020
16177libgromacs.so.8 - pme_solve.cpp:233-233 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.050.021286453.3995.2495.831112.513000
4888libgromacs.so.8 - threaded_force_buffer.cpp:122-122 [...]gmx::ThreadForceBuffer<float [4]>::resizeBufferAndClearMask(int)Single0.040.060.021140.00100100122201000
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>...Single0.040.080.021240.001005011.53411000
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...Single0.030.040.02128320.5035.2925.741.071.174.13211510
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*)Outermost0.030.050.021288834.4169.2960.451.031.551.932.5NANANANANA
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*)Innermost0.030.050.021185434.0097.1497.561112.540133
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]InBetween0.030.050.02128606.51015.63117.532.5NANANANANA
1933libgromacs.so.8 - atomdata.cpp:1078-1080 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost0.030.40.022530.56100100111401001
16376libgromacs.so.8 - fft5d.cpp:849-855fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.030.080.021200.00018.24115.694NANANANANA
14219libgromacs.so.8 - stl_vector.h:346-1762 [...]gmx::lincs_thread_setup(gmx::Lincs*, int) [clone .extracted.52]Innermost0.020.030.011160.0023.5329.414.1515.913NANANANANA
14222libgromacs.so.8 - lincs.cpp:1305-1374 [...]gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef<float const>, float) [clone .extracted]InBetween0.020.030.0111310.50014.7122.467.53NANANANANA
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]Innermost0.020.020.01128486.136.717.61119.48210.5022
14507libgromacs.so.8 - sim_util.cpp:149-150 [...]sum_forces(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> const>) [clone .extracted]Single0.020.040.0112860.1328.5723.21115.33400200
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]Innermost0.020.070.0111312.88025114710000
16173libgromacs.so.8 - pme_solve.cpp:233-560 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.020.030.011285007.5652.8946.861.481.051.363NANANANANA
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...InBetween0.020.050.01127120.75020216.8952.5002.750.75
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:...InBetween0.020.030.011180.00022.071114.993NANANANANA
14272libgromacs.so.8 - mdatoms.cpp:266-437 [...]atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*) [clone .extracted]Outermost0.020.030.011194.009.7618.241.372.159.013NANANANANA
4911libgromacs.so.8 - threaded_force_buffer.cpp:278-278 [...]gmx::ThreadedForceBuffer<float [4]>::setupReduction()Innermost0.021.180.0110.00100501.3312111002
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]Innermost0.020.030.01128492.26012.51.111.468310100
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]InBetween0.020.050.011096.00020.31115.235NANANANANA
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*)Innermost0.020.040.011177600.3496.3896.68111421162
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...Single0.020.030.01128435.3823.920.171.331.65.253103.512
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>)Innermost0.020.060.01850.0026.3224.342.5614.49311002
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...InBetween0.010.0201280.0027.2730.112.211.454.10NANANANANA
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]InBetween0.010.030.01880.00022.531115.623NANANANANA
16367libgromacs.so.8 - fft5d.cpp:758-1369 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Outermost0.010.0201280.00017.02118.360NANANANANA
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]Outermost0.010.020.011105.504.420.333.3117.032NANANANANA
16174libgromacs.so.8 - pme_solve.cpp:554-559solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.030.011284209.3010087.5111302000
2074libgromacs.so.8 - kerneldispatch.cpp:115-374 [...]nbnxn_kernel_cpu(PairlistSet const&, Nbnxm::KernelSetup const&, nbnxn_atomdata_t*, interaction_const_t const&, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::StepWorkload const&, int, float*, float*, gmx_wallcycle*) [clone ....Outermost0.010.0301250.00021.841111.350NANANANANA
13616libgromacs.so.8 - calcvir.cpp:61-67 [...]calc_vir(int, float const (*) [3], float const (*) [3], float (*) [3], bool, float const (*) [3]) [clone .extracted]Innermost0.010.0201280.0064.2954.4611.091.45000200
16048libgromacs.so.8 - pme_grid.cpp:395-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Outermost0.010.060990.00016.67117.440NANANANANA
15836libgromacs.so.8 - manage_threading.cpp:365-367 [...]setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone .extracted]Innermost0.010.030.01910.00025114301010
15835libgromacs.so.8 - manage_threading.cpp:365-367 [...]setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone .extracted]Innermost0.010.030.011020.00025114301010
4900libgromacs.so.8 - threaded_force_buffer.cpp:78-78 [...]gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.010.030.01850.00100100122301001
3485libgromacs.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]InBetween0.010.0101280.00018.75117.080NANANANANA
16181libgromacs.so.8 - pme_solve.cpp:521-530solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.030.011284671.3187.589.06111.1303000
3965libgromacs.so.8 - stl_vector.h:346-1798 [...]dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::Constraints*, int, gmx::ArrayRef<InteractionList>) [clone .extracted]InBetween0.010.010590.00016.361118.21NANANANANA
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]Innermost0.010.0201280.00012.5118010001
3527libgromacs.so.8 - stl_vector.h:1189-1198 [...]rebalanceSimpleLists(gmx::ArrayRef<NbnxnPairlistCpu const>, gmx::ArrayRef<NbnxnPairlistCpu>, gmx::ArrayRef<PairsearchWork>) [clone .extracted]Innermost0.010.040.01820.0021.1128.333.415.66430.5111.5
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...Single0.010.020.01128287.2515.8218.391.531.369.042NANANANANA
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...Innermost0.010.030.01128316.88014.031.221.157.63320031
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]InBetween0.010.0201280.0022.3127.982.311.770NANANANANA
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*)Innermost0.010.020.01710.00015.33117.27201002
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>)Outermost0.010.020730.00014.063.692.997.682NANANANANA
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]Innermost0.010.010640.00012.5118102000
3528libgromacs.so.8 - stl_vector.h:1189-1198 [...]rebalanceSimpleLists(gmx::ArrayRef<NbnxnPairlistCpu const>, gmx::ArrayRef<NbnxnPairlistCpu>, gmx::ArrayRef<PairsearchWork>) [clone .extracted]Innermost0.010.030480.00022.22114.74331000.5
16192libgromacs.so.8 - pme_solve.cpp:456-469solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.011281255.395.8814.711210.67207000
1938libgromacs.so.8 - atomdata.cpp:1176-1180 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]Innermost0.010.0201000.0026.6730.422.6314.9121.510.500
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]Outermost0.010.040.0112357.508.3323.264.512.161.274NANANANANA
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...Outermost0.010.030570.006.2516.413.07116.63NANANANANA
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
16183libgromacs.so.8 - pme_solve.cpp:498-510solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.0101280.0010090.91111.1016000
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 (*)...Single0.010.020.01890.2531.8230.92.2912.042400.510
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>)Single0.010.020930.00014.472.052.367.450NANANANANA
16193libgromacs.so.8 - pme_solve.cpp:440-453solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.0201280.005.8814.711210.67007000
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]Innermost0.010.020740.00020.83116.52230020
1931libgromacs.so.8 - atomdata.cpp:1022-1192 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone .extracted]InBetween0.010.020950.007.4120.254.1115.742NANANANANA
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]InBetween0.010.030660.005.1319.7910.04112.613NANANANANA
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*)Innermost0.010.47010.0010050112102000
4131libgromacs.so.8 - stl_vector.h:1064-1064 [...]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...InBetween0.010.020600.00012.51182NANANANANA
16375libgromacs.so.8 - fft5d.cpp:845-1132 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.080.01630.00018.75117.28NANANANANA
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
14217libgromacs.so.8 - lincs.cpp:1755-1765 [...]gmx::lincs_thread_setup(gmx::Lincs*, int) [clone .extracted]Innermost0.010.010660.0020.8328.133.2815.781NANANANANA
16370libgromacs.so.8 - fft5d.cpp:912-918fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.020740.00018.452.7417.082NANANANANA
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]InBetween0.010.040.01893.00023.963.514.424NANANANANA
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...Innermost0.010.030.0112569.0010010011.21.2304000
16179libgromacs.so.8 - pme_solve.cpp:533-542solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.020.011283717.7987.589.06111.1203000
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...Outermost0.010.020910.00519.382.9616.932NANANANANA
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]Innermost0.010.020.01790.00020.31115.1920.51.5001
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...Single0.010.030.01940.63017.943.42110.7834.50002
16067libgromacs.so.8 - pme_grid.cpp:502-504unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.010.780.0110.00012.511.512102000
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