options

Loops Index

57 loops have been discarded from the report because their coverage is lower than the threshold set by object_coverage_threshold (0.01%). It represents about 0% of the application. To include them, change the value of object_coverage_threshold in the experiment directory configuration file, then rerun the command with the additionnal parameter --force-static-analysis

▼Colums Filter

Level Coverage 1x1 (%) Max Time Over Threads 1x1 (s) Time w.r.t. Wall Time 1x1 (s) Nb Threads 1x1 GFLOPS 1x1 Vectorization Ratio (%) Vector Length Use (%) Speedup If No Scalar Integer Speedup If FP Vectorized Speedup If Fully Vectorized Speedup If Perfect Load Balancing 1x1 Stride 0 Stride 1 Stride n Stride Unknown Stride Indirect
Loop idSource LocationSource FunctionLevelCoverage 1x1 (%)Max Time Over Threads 1x1 (s)Time w.r.t. Wall Time 1x1 (s)Nb Threads 1x1GFLOPS 1x1Vectorization Ratio (%)Vector Length Use (%)Speedup If No Scalar IntegerSpeedup If FP VectorizedSpeedup If Fully VectorizedSpeedup If Perfect Load Balancing 1x1Stride 0Stride 1Stride nStride UnknownStride Indirect
2243libgromacs_mpi.so.7 - kernel_outer.h:547-547 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost32.1590.7290.72153.5693.1386.74111.01120132
2247libgromacs_mpi.so.7 - kernel_outer.h:565-565 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost11.733.0133.01155.8893.5787.59111.01120132
2250libgromacs_mpi.so.7 - kernel_outer.h:547-547 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost4.8413.6713.67160.1992.588.5111.01120123
15683libgromacs_mpi.so.7 - pme_gather.cpp:81-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost4.312.1412.14119.8856.1144.551.61.051.261NANANANANA
15862libgromacs_mpi.so.7 - pme_spread.cpp:358-400 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1]InBetween3.078.668.6514.5059.2619.721.662.49.61NANANANANA
13986libgromacs_mpi.so.7 - lincs.cpp:276-287gmx::lincs_matrix_expand(gmx::Lincs const&, gmx::Task const&, gmx::ArrayRef<float const>, gmx::ArrayRef<float>, gmx::ArrayRef<float>, gmx::ArrayRef<float>) [clone .isra.0]InBetween2.547.187.1810.706.257.421.462.05161NANANANANA
15867libgromacs_mpi.so.7 - pme_spread.cpp:277-292 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1]InBetween2.065.815.8113.6417.169.441.522.83171NANANANANA
2254libgromacs_mpi.so.7 - kernel_outer.h:565-565 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.7755165.2292.3188.74111.01120123
2726libgromacs_mpi.so.7 - kernel_prune.cpp:109-163 [...]nbnxn_kernel_prune_2xnn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Innermost1.7755122.3091.9384.661.151110.250031.75
2244libgromacs_mpi.so.7 - avx512fintrin.h:371-15343 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.644.634.63139.5990.1484.191.0111.01131321
2248libgromacs_mpi.so.7 - avx512fintrin.h:371-15343 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.133.193.19149.3390.7684.721.0111.01131321
2242libgromacs_mpi.so.7 - kernel_outer.h:333-595 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost1.113.133.14117.9670.2759.491.471.021.331NANANANANA
2246libgromacs_mpi.so.7 - kernel_outer.h:581-581 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.022.892.89142.5298.7388.13111.01120112
15882libgromacs_mpi.so.7 - pme_spread.cpp:104-145 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.0]Innermost0.912.572.5712.222.727.411.042.1616113.50.506.5
14221libgromacs_mpi.so.7 - settle.cpp:423-431 [...]void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 16, float const*, true, false>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*) [clone .constprop.0]Single0.852.412.4119.831001001.01111300340
3678libgromacs_mpi.so.7 - pairlist_simd_2xmm.h:130-176 [...]makeClusterListSimd2xnn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.712.022.0214.1480.2641.491.341.191.7113.500.510
15438libgromacs_mpi.so.7 - bonded.cpp:1151-1177 [...]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*...Outermost0.712218.7476.7748.981.0311.341NANANANANA
13979libgromacs_mpi.so.7 - lincs.cpp:368-383 [...]gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef<float const>, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>, float (*) [3])Single0.651.821.8213.7742.1111.841.21.5110.54102152
15815libgromacs_mpi.so.7 - pme_solve.cpp:534-543solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.641.791.7914.516.677.51.023.0616110800
15717libgromacs_mpi.so.7 - pme_grid.cpp:402-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Innermost0.581.631.6310.0006.251116102000
15816libgromacs_mpi.so.7 - pme_solve.cpp:522-531solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.571.61.614.616.677.51.023.0616110600
15433libgromacs_mpi.so.7 - bonded.cpp:2022-2124 [...]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*,...Outermost0.551.561.56112.9571.0432.971.081.071.941200160
15715libgromacs_mpi.so.7 - pme_grid.cpp:303-309 [...]copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)Innermost0.541.521.5210.0006.251116102000
15813libgromacs_mpi.so.7 - pme_solve.cpp:555-561solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.461.31.315.4806.251116101100
15583libgromacs_mpi.so.7 - pairs.cpp:863-893 [...]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>, gmx::ArrayRef<float>, gmx::ArrayRef<bool>, gmx::ArrayRef<unsigned short>, ...Outermost0.441.251.2515.4267.3135.821.291.051.451NANANANANA
3743libgromacs_mpi.so.7 - pairlist.cpp:2922-3472 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]InBetween0.431.21.210.635.917.931.712.3122.391NANANANANA
14003libgromacs_mpi.so.7 - lincs.cpp:1085-1089 [...]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...Outermost0.411.161.1711.2106.251.111.25161NANANANANA
14002libgromacs_mpi.so.7 - lincs.cpp:798-809 [...]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...Single0.41.141.1415.891001001111151012
15808libgromacs_mpi.so.7 - pme_solve.cpp:499-511solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.391.11.113.2532.8111.131.021.268.63113600
14337libgromacs_mpi.so.7 - avx512fintrin.h:457-13377 [...]gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef<ParticleType const>, gmx::ArrayRef<float const>, gmx::ArrayRef<float const [3]>, t_state*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> co...Innermost0.350.990.9913.721001001.0311104100
3745libgromacs_mpi.so.7 - pairlist.cpp:3408-3409PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]Innermost0.30.850.8510.1606.251.111.14161NANANANANA
2745libgromacs_mpi.so.7 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.290.820.8210.0006.661.49115.57100070
2754libgromacs_mpi.so.7 - atomdata.cpp:1173-1179 [...]reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone ._omp_fn.0]Innermost0.260.750.7511.0506.251.521.6916102020
15434libgromacs_mpi.so.7 - bonded.cpp:2072-2095std::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*,...Innermost0.260.730.7410.654.97.173.36116110010.50
15807libgromacs_mpi.so.7 - pme_solve.cpp:234-561 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.220.610.6113.8718.218.621.441.271.981NANANANANA
15584libgromacs_mpi.so.7 - pairs.cpp:869-893 [...]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>, gmx::ArrayRef<float>, gmx::ArrayRef<bool>, gmx::ArrayRef<unsigned short>, ...Innermost0.20.570.5710.985.97.5521.1916110090.75
2251libgromacs_mpi.so.7 - avx512fintrin.h:371-15343 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.190.540.54159.1389.1285.831.0111.01131321
15461libgromacs_mpi.so.7 - bonded.cpp:444-1084 [...]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...Single0.190.530.5312.6810.428.781.092.3611.6712104.50
2255libgromacs_mpi.so.7 - avx512fintrin.h:371-15343 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.180.50.5164.4889.4586.541.0111.01131321
3680libgromacs_mpi.so.7 - pairlist_simd_2xmm.h:185-231 [...]makeClusterListSimd2xnn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.180.510.5116.9079.1441.811.331.191.6813.500.510
14066libgromacs_mpi.so.7 - 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 ._omp_fn.0]Innermost0.180.490.4913.3106.611.181.117.661NANANANANA
3679libgromacs_mpi.so.7 - pairlist_simd_2xmm.h:237-243 [...]makeClusterListSimd2xnn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.180.520.5210.0007.61114.271NANANANANA
15814libgromacs_mpi.so.7 - pme_solve.cpp:234-234 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.170.480.48146.42100100111102100
15439libgromacs_mpi.so.7 - bonded.cpp:1157-1177std::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*...Innermost0.170.470.4710.688.898.062.82115.861NANANANANA
2249libgromacs_mpi.so.7 - kernel_outer.h:333-603 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.170.480.48122.0865.0656.251.321.041.391NANANANANA
14311libgromacs_mpi.so.7 - update.cpp:1641-1641gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef<unsigned short const>, t_state*, gmx_wallcycle*, bool) [clone ._omp_fn.0]Single0.160.440.4410.0009.381110.67100200
3738libgromacs_mpi.so.7 - pairlist.cpp:607-1420 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]InBetween0.160.460.4610.0007.391114.981NANANANANA
2253libgromacs_mpi.so.7 - kernel_outer.h:581-581 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.150.410.41143.5199.0791.32111.01120112
5110libgromacs_mpi.so.7 - threaded_force_buffer.cpp:78-81 [...]gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.140.40.410.0006.2511161NANANANANA
14001libgromacs_mpi.so.7 - lincs.cpp:919-930 [...]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...Innermost0.140.380.3816.74100100111114106
2245libgromacs_mpi.so.7 - kernel_outer.h:575-578 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.130.370.37138.2794.2584.841.0311.01121113
14259libgromacs_mpi.so.7 - sim_util.cpp:466-466 [...]setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*) [clone .isra.0]Single0.120.350.3510.0006.251116100100
15581libgromacs_mpi.so.7 - pairs.cpp:606-824 [...]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>, gmx::ArrayRef<float>, gmx::ArrayRef<bool>, gmx::ArrayRef<unsigned short>, ...Single0.120.330.3311.4518.029.682.061.7320.731NANANANANA
5089libgromacs_mpi.so.7 - threaded_force_buffer.cpp:200-200 [...]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...Innermost0.110.320.3211.8828.5711.61119.44100110
14222libgromacs_mpi.so.7 - settle.cpp:423-674 [...]void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 16, float const*, true, true>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*)Single0.090.250.25111.5299.899.821.01111410360
13590libgromacs_mpi.so.7 - calcvir.cpp:61-81 [...]calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])Single0.090.240.2412.2506.2511161NANANANANA
15809libgromacs_mpi.so.7 - pme_solve.cpp:486-496solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.090.250.2512.9206.251.041.2316102100
2725libgromacs_mpi.so.7 - kernel_prune.cpp:76-163 [...]nbnxn_kernel_prune_2xnn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Outermost0.090.260.26113.5442.6541.181.5911.351NANANANANA
3729libgromacs_mpi.so.7 - new_allocator.h:187-187 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]InBetween0.080.210.2110.3812.0514.212.851.021.431NANANANANA
15812libgromacs_mpi.so.7 - pme_solve.cpp:441-454solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.070.190.1914.425.267.241.041.04161001400
15811libgromacs_mpi.so.7 - pme_solve.cpp:457-470solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.070.20.213.804.657.121.041.04161001400
15716libgromacs_mpi.so.7 - pme_grid.cpp:395-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Outermost0.070.190.1910.0008.22.46111.51NANANANANA
14000libgromacs_mpi.so.7 - lincs.cpp:1155-1155 [...]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...Innermost0.070.180.1810.00100100111111600
14005libgromacs_mpi.so.7 - lincs.cpp:1087-1089 [...]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...Innermost0.060.170.1711.2406.2511.1316113020
15698libgromacs_mpi.so.7 - pme_grid.cpp:535-539unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.1]InBetween0.050.150.1610.0008.331.86114.131NANANANANA
4424libgromacs_mpi.so.7 - hashedmap.h:274-282 [...]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...Outermost0.050.150.1510.0008.923.71121.331NANANANANA
15473libgromacs_mpi.so.7 - bonded.cpp:1981-2010 [...]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...Outermost0.050.130.1312.3828.5711.614.8116110040
15810libgromacs_mpi.so.7 - pme_solve.cpp:473-475solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.10.111.8006.25134102000
13569libgromacs_mpi.so.7 - calc_verletbuf.cpp:530-721 [...]calcVerletBufferSize(gmx_mtop_t const&, float, t_inputrec const&, int, int, float, VerletbufListSetup const&)Innermost0.040.110.1211.9212.94101.371.659.071NANANANANA
15728libgromacs_mpi.so.7 - pme_grid.cpp:438-442wrap_periodic_pmegrid(gmx_pme_t const*, float*)InBetween0.040.110.1110.4507.811.652.2514.331NANANANANA
4440libgromacs_mpi.so.7 - hashedmap.h:274-282 [...]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:...InBetween0.040.110.1110.0009.231126.671NANANANANA
14078libgromacs_mpi.so.7 - mdatoms.cpp:336-497 [...]atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::ArrayRef<int>, int, gmx::MDAtoms*) [clone ._omp_fn.0]Outermost0.040.10.110.0012.659.812.462.38.071NANANANANA
14338libgromacs_mpi.so.7 - update.cpp:361-387 [...]gmx::Update::Impl::update_coords(t_inputrec const&, long, int, bool, gmx::ArrayRef<ParticleType const>, gmx::ArrayRef<float const>, gmx::ArrayRef<float const [3]>, t_state*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> co...Innermost0.040.110.1117.7335.912.341.151.419.22111520
3727libgromacs_mpi.so.7 - pairlist.cpp:3207-3238 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]Innermost0.030.070.0710.2910.268.171.491.1715.161NANANANANA
14004libgromacs_mpi.so.7 - lincs.cpp:1098-1098 [...]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...Single0.030.080.0810.00100100111101400
2860libgromacs_mpi.so.7 - grid.cpp:415-420Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef<gmx::BasicVector<float> const>, float, float, int, gmx::ArrayRef<int>) [clone .isra.0]Single0.030.080.0810.0006.2511161NANANANANA
15436libgromacs_mpi.so.7 - bonded.cpp:2185-2213std::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*...Innermost0.030.090.0910.0006.251.91161100110
3737libgromacs_mpi.so.7 - stl_algobase.h:262-262 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]InBetween0.030.080.0810.0009.232.28114.31NANANANANA
3731libgromacs_mpi.so.7 - pairlist.cpp:1981-1985PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]Innermost0.030.070.0810.0008.931113.331NANANANANA
13548libgromacs_mpi.so.7 - cmath:466-2141 [...]energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*) [clone .isra.0]Single0.030.090.0912.226.587.481.141.257.581NANANANANA
15806libgromacs_mpi.so.7 - pme_solve.cpp:234-234 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.020.050.05145.00100100111102100
15719libgromacs_mpi.so.7 - pme_grid.cpp:469-471wrap_periodic_pmegrid(gmx_pme_t const*, float*)Innermost0.020.060.0611.1706.2511.0616102000
15535libgromacs_mpi.so.7 - threaded_force_buffer.h:110-110 [...]setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone ._omp_fn.0]InBetween0.020.050.0510.00011.91113.311NANANANANA
15472libgromacs_mpi.so.7 - bonded.cpp:2960-3032 [...]std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, flo...Single0.020.060.0611.1726.3210.611.833.6913.26121020
4259libgromacs_mpi.so.7 - ga2la.h:112-126 [...]dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::Constraints*, int, gmx::ArrayRef<InteractionList>) [clone ._omp_fn.0]InBetween0.020.040.0410.0006.2511161NANANANANA
15724libgromacs_mpi.so.7 - pme_grid.cpp:453-455wrap_periodic_pmegrid(gmx_pme_t const*, float*)Innermost0.020.050.0511.8006.2511.0616102000
15435libgromacs_mpi.so.7 - bonded.cpp:2138-2254 [...]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*...Outermost0.020.060.06116.6771.6635.371.111.061.91200160
15731libgromacs_mpi.so.7 - pme_grid.cpp:502-504unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.020.040.0410.0006.251116102000
13996libgromacs_mpi.so.7 - lincs.cpp:1215-1223gmx::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...Innermost0.020.060.0613.333.036.821116111300
4258libgromacs_mpi.so.7 - idef.h:232-235 [...]dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::Constraints*, int, gmx::ArrayRef<InteractionList>) [clone ._omp_fn.0]InBetween0.020.050.0510.0009.324.81120.831NANANANANA
3740libgromacs_mpi.so.7 - pairlist.cpp:607-1332 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]Innermost0.020.060.0610.0006.2511161NANANANANA
14257libgromacs_mpi.so.7 - sim_util.cpp:466-466 [...]setupForceOutputs(ForceHelperBuffers*, gmx::ArrayRefWithPadding<gmx::BasicVector<float> >, gmx::DomainLifetimeWorkload const&, gmx::StepWorkload const&, bool, gmx_wallcycle*) [clone .isra.0]Single0.020.040.0410.0006.251116100100
5088libgromacs_mpi.so.7 - threaded_force_buffer.cpp:178-211 [...]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...Outermost0.020.040.0413.2521.7411.722.092.7319.591NANANANANA
14253libgromacs_mpi.so.7 - vec.h:141-147sum_forces(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> const>) [clone ._omp_fn.0]Single0.020.070.0712.1428.5711.61119.44100110
2252libgromacs_mpi.so.7 - kernel_outer.h:575-578 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.020.050.05141.6097.389.811.0211.01131113
15478libgromacs_mpi.so.7 - bonded.cpp:2290-2327 [...]float (anonymous namespace)::idihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef<float const>, t_fcdata*, t_disresdata*, t_oriresdata*, in...Single0.010.020.0213.5007.841.942.3114.05121010
2881libgromacs_mpi.so.7 - grid.cpp:1241-1311 [...]Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range<int>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, int const*, int, int, gmx::ArrayRef<int>, gmx::ArrayRef<int>)Single0.010.020.0211.0007.52.882.1514.611NANANANANA
5372libgromacs_mpi.so.7 - pbc.cpp:399-558 [...]low_set_pbc(t_pbc*, PbcType, int const*, float const (*) [3])InBetween0.010.020.0210.5015.669.561.292.7714.711NANANANANA
15871libgromacs_mpi.so.7 - pme_spread.cpp:277-284 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1]Innermost0.010.030.0312.6706.941.18115.7100021
14050libgromacs_mpi.so.7 - lincs.cpp:1813-2154 [...]gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef<float const>, float, bool, t_commrec const*, gmx::Lincs*)InBetween0.010.020.0210.004.6392.54131.951NANANANANA
4391libgromacs_mpi.so.7 - stl_algo.h:574-586 [...]atomInMolblockFromGlobalAtomnr(gmx::ArrayRef<MolblockIndices const>, int)Single0.010.010.0110.00011.461110.32100010
4605libgromacs_mpi.so.7 - redistribute.cpp:349-419 [...]dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*) [clone ._omp_fn.0]InBetween0.010.030.0310.0015.879.721.361.5812.621NANANANANA
2871libgromacs_mpi.so.7 - grid.cpp:816-866 [...]Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, Nbnxm::BoundingBox*)Outermost0.010.030.0310.0007.163.91115.451NANANANANA
15714libgromacs_mpi.so.7 - pme_grid.cpp:301-309copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)InBetween0.010.020.0210.0008.331.82113.641NANANANANA
3732libgromacs_mpi.so.7 - pairlist.cpp:1991-1995PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]Innermost0.010.030.0310.0009.051112.751NANANANANA
15519libgromacs_mpi.so.7 - listed_forces.cpp:419-445 [...]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>, t_mdatoms const*, t_fcdata...Innermost0.010.020.0210.0007.377.385.4444.521NANANANANA
13974libgromacs_mpi.so.7 - lincs.cpp:1255-1353 [...]gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef<float const>, float) [clone ._omp_fn.0]InBetween0.010.020.0210.009.5210.421.973.0415.561NANANANANA
2861libgromacs_mpi.so.7 - 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>) [clone .isra.0]Outermost0.010.010.0110.0008.043.551.9714.741NANANANANA
15474libgromacs_mpi.so.7 - bonded.cpp:1996-2008 [...]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...Innermost0.010.030.0310.0006.9121.1914.4111010
3742libgromacs_mpi.so.7 - pairlist.cpp:2922-3472 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]InBetween0.010.040.04112.757.697.511.432.124.221NANANANANA
4606libgromacs_mpi.so.7 - redistribute.cpp:341-428 [...]dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*) [clone ._omp_fn.0]Outermost0.010.020.0210.0009.382.33113.871NANANANANA
4427libgromacs_mpi.so.7 - stl_vector.h:1145-1145 [...]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...InBetween0.010.030.0310.0006.89111610.671.67010
4437libgromacs_mpi.so.7 - stl_vector.h:990-1936 [...]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:...Outermost0.010.040.0410.00011.141112.461NANANANANA
3739libgromacs_mpi.so.7 - pairlist.cpp:1316-1324 [...]PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]Innermost0.010.010.0110.0006.251116110000
3656libgromacs_mpi.so.7 - pairlist.cpp:281-285void get_cell_range<0>(float, float, Nbnxm::Grid::Dimensions const&, float, float, int*, int*)Single0.010.010.0113.0006.251.52.4816120000
15693libgromacs_mpi.so.7 - pme_grid.cpp:520-522unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.0]Innermost0.010.010.0110.0006.251116102000
4583libgromacs_mpi.so.7 - partition.cpp:2517-2519gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, int, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*, t_forcerec*, g...Innermost0.010.010.0110.00012.5118111103
4475libgromacs_mpi.so.7 - partition.cpp:2517-2519 [...]void orderVector<gmx::BasicVector<float> >(gmx::ArrayRef<gmx_cgsort const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> >) [clone .isra.0]Single0.010.040.0410.0009.381110.67100220
4430libgromacs_mpi.so.7 - localtopology.cpp:657-698 [...]int make_bondeds_zone<true>(gmx_reverse_top_t const&, gmx::ArrayRef<int const>, gmx_ga2la_t const&, gmx_domdec_zones_t const&, std::vector<gmx_molblock_t, std::allocator<gmx_molblock_t> > const&, bool, int const*, bo...Single0.010.020.0210.0009.388.42113.961NANANANANA
3728libgromacs_mpi.so.7 - pairlist.cpp:3238-3267PairlistSet::constructPairlists(gmx::InteractionLocality, Nbnxm::GridSet const&, gmx::ArrayRef<PairsearchWork>, nbnxn_atomdata_t*, gmx::ListOfLists<int> const&, int, t_nrnb*, SearchCycleCounting*) [clone ._omp_fn.0]Innermost0.010.020.0210.502.446.861.751.2115.741NANANANANA
4520libgromacs_mpi.so.7 - new_allocator.h:187-187 [...]make_dd_indices(gmx_domdec_t*, int)InBetween0.010.010.0110.0009.073.02121.421NANANANANA
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