options

Loops Index

149 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 1x52 (%) Max Time Over Threads 1x52 (s) Time w.r.t. Wall Time 1x52 (s) Nb Threads 1x52 GFLOPS 1x52 Vectorization Ratio (%) Vector Length Use (%) Speedup If No Scalar Integer Speedup If FP Vectorized Speedup If Fully Vectorized Speedup If Perfect Load Balancing 1x52 Stride 0 Stride 1 Stride n Stride Unknown Stride Indirect
Loop idSource LocationSource FunctionLevelCoverage 1x52 (%)Max Time Over Threads 1x52 (s)Time w.r.t. Wall Time 1x52 (s)Nb Threads 1x52GFLOPS 1x52Vectorization Ratio (%)Vector Length Use (%)Speedup If No Scalar IntegerSpeedup If FP VectorizedSpeedup If Fully VectorizedSpeedup If Perfect Load Balancing 1x52Stride 0Stride 1Stride nStride UnknownStride Indirect
1830libgromacs_mpi.so.7 - kernel_outer.h:590-590 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost22.2512.5210.79523451.1694.3395.081111.2920162
1834libgromacs_mpi.so.7 - kernel_outer.h:608-608 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost7.938.773.84523612.7594.0694.841112.5320162
14989libgromacs_mpi.so.7 - fft5d.cpp:884-886fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost6.013.72.91520.000251141.4100020
14752libgromacs_mpi.so.7 - pme_gather.cpp:81-348 [...]gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)Outermost4.322.852.0952722.0959.9149.911.381.041.321.52NANANANANA
3126libgromacs_mpi.so.7 - kernel_common.cpp:56-74 [...]clearForceBuffer(nbnxn_atomdata_t*, int)Single3.742.481.81520.00018.52116.751.52NANANANANA
1837libgromacs_mpi.so.7 - kernel_outer.h:590-590 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost3.512.061.7523714.6092.4893.451111.3520180
14910libgromacs_mpi.so.7 - pme_spread.cpp:635-641spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.2]InBetween2.61.561.26523.87013.461.31.297.761.37NANANANANA
14787libgromacs_mpi.so.7 - pme_grid.cpp:402-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Innermost2.281.181.1522.58012.511.5121.1902000
14921libgromacs_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]InBetween2.011.170.9852368.7065.4439.251.711.63.721.33NANANANANA
14940libgromacs_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]Innermost1.490.840.725253.833.0313.641.341.7781.2923.50.506
1841libgromacs_mpi.so.7 - kernel_outer.h:608-608 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.431.60.69523575.7193.4594.31112.5820180
13253libgromacs_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]InBetween1.370.820.665263.116.2514.841.031.688.481.37NANANANANA
14926libgromacs_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]InBetween1.290.80.6352203.112018.621.42.366.351.43NANANANANA
2313libgromacs_mpi.so.7 - kernel_prune.cpp:115-181 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Innermost1.050.530.51521625.6792.7994.211.1811.051.151.51101.5
14920libgromacs_mpi.so.7 - pme_spread.cpp:445-447spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1]Innermost1.040.850.5523.59012.511.5121.8900400
1831libgromacs_mpi.so.7 - avxintrin.h:149-1328 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost1.040.630.5523543.889494.491111.434330
2952libgromacs_mpi.so.7 - atomdata.cpp:1119-1122 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone ._omp_fn.0]InBetween0.980.950.475029.4452.9463.971.6711.142.16NANANANANA
13474libgromacs_mpi.so.7 - settle.cpp:423-431 [...]void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 8, float const*, true, false>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*) [clone .constprop.0]Single0.90.610.4452397.7296.9583.081.1511.131.56300250
1835libgromacs_mpi.so.7 - avxintrin.h:149-1328 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.860.950.42523698.9794.3994.721112.534420
2963libgromacs_mpi.so.7 - atomdata.cpp:226-236copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)Single0.840.810.41360.00013.321.011.027.951.5300070
13244libgromacs_mpi.so.7 - lincs.cpp:417-432 [...]gmx::lincs_update_atoms_ind(gmx::ArrayRef<int const>, gmx::ArrayRef<gmx::AtomPair const>, float, gmx::ArrayRef<float const>, gmx::ArrayRef<gmx::BasicVector<float> const>, gmx::ArrayRef<float const>, float (*) [3]) [clone...Single0.770.580.3752145.3842.1123.6811.235.181.7601060
14988libgromacs_mpi.so.7 - fft5d.cpp:880-886fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.711.10.35520.00017.74116.633.55NANANANANA
13559libgromacs_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]Single0.640.410.31520.00018.75115.331.4600200
1829libgromacs_mpi.so.7 - kernel_outer.h:353-639 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.640.520.31523592.6257.4457.051.11.532.031.86NANANANANA
14985libgromacs_mpi.so.7 - fft5d.cpp:947-949fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Innermost0.590.410.29520.000251141.5801010
1833libgromacs_mpi.so.7 - kernel_outer.h:624-624 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.580.450.28523071.5399.4699.591111.820161
14529libgromacs_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*...Single0.580.390.2852482.0474.7661.621.541.011.291.56NANANANANA
5132libgromacs_mpi.so.7 - threaded_force_buffer.cpp:78-81 [...]gmx::ThreadForceBuffer<float [4]>::clearForcesAndEnergies()Single0.570.570.28520.00012.51182.28NANANANANA
2953libgromacs_mpi.so.7 - atomdata.cpp:1122-1122 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone ._omp_fn.0]Innermost0.520.570.254826.311001001112.2801003
13588libgromacs_mpi.so.7 - avxintrin.h:204-887 [...]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...Innermost0.440.290.2152171.8710098.08111.041.5301800
5115libgromacs_mpi.so.7 - 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...InBetween0.430.40.215243.2131.8224.7211.365.362.11NANANANANA
14942libgromacs_mpi.so.7 - pme_spread.cpp:172-174spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.0]Innermost0.40.260.19522.14012.51181.5301161
14659libgromacs_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>, ...Single0.340.230.1652354.8154.8942.021.541.021.381.53NANANANANA
13261libgromacs_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...Single0.340.220.1752219.3083.8566.151.1211.321.47331146
3886libgromacs_mpi.so.7 - pairlist_simd_4xm.h:136-195 [...]makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.310.190.1552198.2379.2166.521.291.071.261.364.3301.6700
14537libgromacs_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*,...Outermost0.30.20.1552822.6281.7457.341.51.031.371.54200160
14881libgromacs_mpi.so.7 - pme_solve.cpp:534-543solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.280.170.1452460.515.6314.6114.3481.4200600
14919libgromacs_mpi.so.7 - pme_spread.cpp:441-447spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1]InBetween0.260.330.13523.430171.1216.742.75NANANANANA
14882libgromacs_mpi.so.7 - pme_solve.cpp:522-531solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.240.160.11521284.596.67151581.600900
13262libgromacs_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...Outermost0.230.160.1152102.22012.51.021.4310.111.6NANANANANA
2954libgromacs_mpi.so.7 - atomdata.cpp:1207-1211 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone ._omp_fn.0]Innermost0.210.150.15243.1826.6727.52.4616.21.67NANANANANA
3924libgromacs_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]InBetween0.20.140.152191.996.0615.941.72.1611.231.56NANANANANA
1838libgromacs_mpi.so.7 - avxintrin.h:149-1328 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.20.170.1523431.4493.3493.811111.8934330
13501libgromacs_mpi.so.7 - vec.h:292-294clearRVecs(gmx::ArrayRef<gmx::BasicVector<float> >, bool) [clone ._omp_fn.0]Single0.180.150.08520.00012.511.5121.8800100
14879libgromacs_mpi.so.7 - pme_solve.cpp:555-561solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.180.120.0952419.21012.51181.501100
14911libgromacs_mpi.so.7 - pme_spread.cpp:639-641spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.2]Innermost0.170.180.08527.41012.51182.5700600
1842libgromacs_mpi.so.7 - avxintrin.h:149-1328 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.160.170.08523633.2194.1494.561112.4334420
14916libgromacs_mpi.so.7 - pme_spread.cpp:188-199 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1]InBetween0.150.120.07520.00016.88117.212NANANANANA
2971libgromacs_mpi.so.7 - atomdata.cpp:1173-1179 [...]reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3]) [clone ._omp_fn.0]Innermost0.150.10.075254.27012.51.11181.4302001
13260libgromacs_mpi.so.7 - lincs.cpp:919-919 [...]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...Innermost0.150.120.0752307.3181.467.44111.28214140
3926libgromacs_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]Innermost0.150.110.0752216.65012.51.221.7581.57NANANANANA
14880libgromacs_mpi.so.7 - pme_solve.cpp:234-234 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.140.10.07521080.2310098.081111.6712100
14538libgromacs_mpi.so.7 - bonded.cpp:2072-2095 [...]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*,...Innermost0.130.10.0652516.994.914.342.52181.67100110
2950libgromacs_mpi.so.7 - atomdata.cpp:1109-1109 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone ._omp_fn.0]Innermost0.120.490.062223.691001001113.7701004
14613libgromacs_mpi.so.7 - threaded_force_buffer.h:110-110 [...]setup_bonded_threading(bonded_threading_t*, int, bool, InteractionDefinitions const&) [clone ._omp_fn.0]InBetween0.120.080.06520.00023.15116.441.6NANANANANA
13475libgromacs_mpi.so.7 - settle.cpp:423-674 [...]void gmx::settleTemplate<gmx::SimdFloat, gmx::SimdFBool, 8, float const*, true, true>(gmx::SettleData const&, int, int, float const*, float const*, float*, float, float*, float (*) [3], bool*)Single0.110.090.0552458.4397.285.081.1511.121.8400220
14917libgromacs_mpi.so.7 - pme_spread.cpp:197-199spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1]Innermost0.10.080.05520.00012.5118202000
1836libgromacs_mpi.so.7 - kernel_outer.h:353-648 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Outermost0.10.10.05523602.4257.0456.251.081.582.172.5NANANANANA
2951libgromacs_mpi.so.7 - atomdata.cpp:1106-1109 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone ._omp_fn.0]InBetween0.090.360.042135.4456.2567.191.7811.123.6NANANANANA
14873libgromacs_mpi.so.7 - pme_solve.cpp:499-511solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.090.070.0452503.72014.512.797.431.7513600
3885libgromacs_mpi.so.7 - pairlist_simd_4xm.h:204-262 [...]makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.080.060.0452184.2281.4461.321.171.081.332401.500
1832libgromacs_mpi.so.7 - kernel_outer.h:618-621 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.080.070.04522892.6998.0798.131112.3331161
14543libgromacs_mpi.so.7 - bonded.cpp:444-1089 [...]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...Single0.080.060.0452104.8115.9217.541.111.236.722NANANANANA
14762libgromacs_mpi.so.7 - pme_grid.cpp:520-522unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.0]Innermost0.080.070.04510.00012.511.5122.3302000
14872libgromacs_mpi.so.7 - pme_solve.cpp:234-561 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Outermost0.080.10.04521016.8218.0925.951.161.141.983.33NANANANANA
1840libgromacs_mpi.so.7 - kernel_outer.h:624-624 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.080.080.04523102.7299.6299.71111220161
13331libgromacs_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]Innermost0.070.050.0352413.21013.231.111.199.581.67NANANANANA
5111libgromacs_mpi.so.7 - 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...Innermost0.070.060.035250.0033.3329.172.3815.72NANANANANA
13589libgromacs_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...Innermost0.050.050.0352223.7936.84251.071.13.872.501520
14767libgromacs_mpi.so.7 - pme_grid.cpp:535-539unwrap_periodic_pmegrid(gmx_pme_t*, float*) [clone ._omp_fn.1]InBetween0.050.050.02460.00016.671.2416.932.5NANANANANA
3916libgromacs_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]InBetween0.040.040.0252281.94013.11112.752NANANANANA
3884libgromacs_mpi.so.7 - pairlist_simd_4xm.h:268-273 [...]makeClusterListSimd4xn(Nbnxm::Grid const&, NbnxnPairlistCpu*, int, int, int, bool, float const*, float, float, int*)Single0.040.040.0252186.44015.88116.872NANANANANA
14877libgromacs_mpi.so.7 - pme_solve.cpp:457-470solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.040.040.0252569.82514.38129.62001400
2312libgromacs_mpi.so.7 - kernel_prune.cpp:76-181 [...]nbnxn_kernel_prune_4xn(NbnxnPairlistCpu*, nbnxn_atomdata_t const*, gmx::ArrayRef<gmx::BasicVector<float> const>, float)Outermost0.030.030.01521967.7720311.272.011.593NANANANANA
4533libgromacs_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:...InBetween0.030.030.01470.00016.591111.123NANANANANA
13340libgromacs_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]Outermost0.030.030.01500.7512.519.531.342.239.093NANANANANA
3899libgromacs_mpi.so.7 - pairlist.cpp:3624-3624 [...]rebalanceSimpleLists(gmx::ArrayRef<NbnxnPairlistCpu const>, gmx::ArrayRef<NbnxnPairlistCpu>, gmx::ArrayRef<PairsearchWork>) [clone ._omp_fn.0]Innermost0.030.030.02510.00022.92114.641.53.50.500.50
13264libgromacs_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...Innermost0.030.060.0146133.88012.511.4210.22613020
13502libgromacs_mpi.so.7 - vec.h:141-147sum_forces(gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> const>) [clone ._omp_fn.0]Single0.030.040.015262.3828.5723.21115.33400110
12894libgromacs_mpi.so.7 - calcvir.cpp:61-81 [...]calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])Single0.030.030.0252239.25012.511.078.573NANANANANA
14657libgromacs_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>, ...Single0.030.040.025286.0615.1918.471.771.489.684NANANANANA
14876libgromacs_mpi.so.7 - pme_solve.cpp:473-475solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.030.030.01521576.89012.515.258302000
14874libgromacs_mpi.so.7 - pme_solve.cpp:486-496solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.030.030.0252322.00012.511.129302100
14878libgromacs_mpi.so.7 - pme_solve.cpp:441-454solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.030.040.0252301.635.2614.47129.64001400
3910libgromacs_mpi.so.7 - new_allocator.h:175-175 [...]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]InBetween0.030.030.0152307.8814.55252.561.021.433NANANANANA
13303libgromacs_mpi.so.7 - new_allocator.h:175-175 [...]gmx::lincs_thread_setup(gmx::Lincs*, int) [clone ._omp_fn.0]Innermost0.030.030.01490.00022.02116.093NANANANANA
14539libgromacs_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*...Outermost0.020.090.01461073.5182.1460.221.551.031.359200160
14981libgromacs_mpi.so.7 - fft5d.cpp:789-1407 [...]fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)Outermost0.020.020.015250.75016.01119.782NANANANANA
2949libgromacs_mpi.so.7 - atomdata.cpp:1053-1223 [...]nbnxn_atomdata_add_nbat_f_to_f_reduce(nbnxn_atomdata_t*, int) [clone ._omp_fn.0]InBetween0.020.030.015235.3818.7523.632.51112.243NANANANANA
3997libgromacs_mpi.so.7 - stl_algobase.h:909-910std::vector<std::array<unsigned long, 2ul>, std::allocator<std::array<unsigned long, 2ul> > >::_M_fill_insert(__gnu_cxx::__normal_iterator<std::array<unsigned long, 2ul>*, std::vector<std::array<unsigned long, 2ul>...Single0.020.030.01400.0010050124301000
14801libgromacs_mpi.so.7 - pme_grid.cpp:502-504unwrap_periodic_pmegrid(gmx_pme_t*, float*)Innermost0.020.50.0110.00012.511.512102000
5156libgromacs_mpi.so.7 - threaded_force_buffer.cpp:122-122 [...]gmx::ThreadForceBuffer<float [4]>::resizeBufferAndClearMask(int)Single0.020.030.01350.0010050124301000
4514libgromacs_mpi.so.7 - localtopology.cpp:416-576 [...]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...Outermost0.020.030.01370.00016.611115.683NANANANANA
13285libgromacs_mpi.so.7 - lincs.cpp:1936-1962 [...]gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef<float const>, float, bool, t_commrec const*, gmx::Lincs*) [clone ._omp_fn.0]InBetween0.020.030.01460.00017.521117.413NANANANANA
3068libgromacs_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 .constprop.0] [clone .isra.0]Single0.010.020280.00012.51182NANANANANA
4692libgromacs_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]InBetween0.010.010220.0016.1318.951.231.356.991NANANANANA
5113libgromacs_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...Innermost0.010.040.014924.0028.5723.21115.33400110
4492libgromacs_mpi.so.7 - stl_algo.h:571-580 [...]atomInMolblockFromGlobalAtomnr(gmx::ArrayRef<MolblockIndices const>, int)Single0.010.010170.00022.92115.16100010
5166libgromacs_mpi.so.7 - threaded_force_buffer.cpp:278-278 [...]gmx::ThreadedForceBuffer<float [4]>::setupReduction()Innermost0.010.320.0110.00025114110213
13301libgromacs_mpi.so.7 - stl_vector.h:1124-1287 [...]gmx::lincs_thread_setup(gmx::Lincs*, int) [clone ._omp_fn.1]Innermost0.010.010310.00019.44117.551NANANANANA
14555libgromacs_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...Outermost0.010.020.015168.8833.33254.3318210220
14554libgromacs_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...Single0.010.020320.0025.3320.831.782.796.62021020
14941libgromacs_mpi.so.7 - pme_spread.cpp:71-918 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.0]Outermost0.010.010370.001.8216.593.3217.370NANANANANA
13241libgromacs_mpi.so.7 - lincs.cpp:1253-1353 [...]gmx::set_lincs_matrix(gmx::Lincs*, gmx::ArrayRef<float const>, float) [clone ._omp_fn.0]InBetween0.010.020.01425.2513.7918.532.561.77.762NANANANANA
4370libgromacs_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]InBetween0.010.020.01310.00017.711111.92NANANANANA
4567libgromacs_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]Single0.010.13010.00018.75116.67100220
2968libgromacs_mpi.so.7 - atomdata.cpp:1006-1011 [...]nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::AtomLocality, float const (*) [3], nbnxn_atomdata_t*) [clone ._omp_fn.0]Innermost0.010.010190.00015117.64140041
3898libgromacs_mpi.so.7 - pairlist.cpp:3616-3728 [...]rebalanceSimpleLists(gmx::ArrayRef<NbnxnPairlistCpu const>, gmx::ArrayRef<NbnxnPairlistCpu>, gmx::ArrayRef<PairsearchWork>) [clone ._omp_fn.0]InBetween0.010.010250.008.4323.346.8314.931NANANANANA
14621libgromacs_mpi.so.7 - manage_threading.cpp:127-170 [...]divide_bondeds_over_threads(bonded_threading_t*, bool, InteractionDefinitions const&)InBetween0.010.250.0110.00017.36117.291NANANANANA
3911libgromacs_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]Innermost0.010.020.0152155.38017.86115.820NANANANANA
3915libgromacs_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]InBetween0.010.020.0152157.00019.23116.262NANANANANA
14598libgromacs_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...Innermost0.010.010520.00014.734.693.8619.820NANANANANA
3079libgromacs_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*)Outermost0.010.020230.00014.24117.772NANANANANA
3923libgromacs_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]InBetween0.010.020520.007.6915.021.421.5312.110NANANANANA
4568libgromacs_mpi.so.7 - stl_algobase.h:383-385void orderVector<gmx::BasicVector<float> >(gmx::ArrayRef<gmx_cgsort const>, gmx::ArrayRef<gmx::BasicVector<float> >, gmx::ArrayRef<gmx::BasicVector<float> >) [clone .isra.0]Single0.010.15010.00018.75115.33100200
14987libgromacs_mpi.so.7 - fft5d.cpp:876-886fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.010180.00019.32115.871NANANANANA
1839libgromacs_mpi.so.7 - kernel_outer.h:618-621 [...]nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (*) [3], nbnxn_atomdata_output_t*)Innermost0.010.020.01511735.6598.6298.31111031161
13575libgromacs_mpi.so.7 - update.cpp:358-1813 [...]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...Outermost0.010.010450.0021.7524.561.6611.651NANANANANA
13258libgromacs_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...Innermost0.010.020.015246.1310010011.171.17211600
14556libgromacs_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...Innermost0.010.010520.00013.821.761.197.33011010
5112libgromacs_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...Outermost0.010.010500.0024.3924.162.142.4710.390NANANANANA
3908libgromacs_mpi.so.7 - pairlist.cpp:184-3490 [...]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]InBetween0.010.010520.008.3316.151.481.187.620NANANANANA
3900libgromacs_mpi.so.7 - stl_vector.h:988-1287 [...]rebalanceSimpleLists(gmx::ArrayRef<NbnxnPairlistCpu const>, gmx::ArrayRef<NbnxnPairlistCpu>, gmx::ArrayRef<PairsearchWork>) [clone ._omp_fn.0]Innermost0.010.020.01330.0016.2325415.0722.50.5120.5
14786libgromacs_mpi.so.7 - pme_grid.cpp:395-404copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)Outermost0.010.010350.00016.411.416.870NANANANANA
4371libgromacs_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]InBetween0.010.020290.00014.77117.542NANANANANA
14984libgromacs_mpi.so.7 - fft5d.cpp:943-949fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)InBetween0.010.010290.00024.07115.711NANANANANA
3097libgromacs_mpi.so.7 - grid.cpp:1462-1466 [...]Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef<Nbnxm::GridWork>, gmx::Range<int>, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::BasicVector<float> const>, int, nbnxn_atomdata_t*)Single0.010.16010.00012.5118121060
14540libgromacs_mpi.so.7 - bonded.cpp:2185-2213 [...]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*...Innermost0.010.040.0143357.88012.51.6318.034100110
14875libgromacs_mpi.so.7 - pme_solve.cpp:234-234 [...]solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)Innermost0.010.010.0152485.6310098.08111012100
14914libgromacs_mpi.so.7 - pme_spread.cpp:186-988 [...]spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.1]InBetween0.010.010490.008.8919.14.07112.910NANANANANA
3912libgromacs_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]Innermost0.010.010520.00018.1115.510NANANANANA
4359libgromacs_mpi.so.7 - domdec_constraints.cpp:338-388 [...]atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef<long const>, gmx::ArrayRef<gmx::ListOfLists<int> const>, int, InteractionList*, std::vector<int, std::allocator<int> >*) [clone .isra.0]InBetween0.010.17010.00017.251115.531NANANANANA
13255libgromacs_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...Single0.010.020520.003.0313.6411.068.52011300
3089libgromacs_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>)Single0.010.010420.00014.5822.047.440NANANANANA
14909libgromacs_mpi.so.7 - pme_spread.cpp:633-641spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t const*, bool, bool, float*, bool, int) [clone ._omp_fn.2]InBetween0.010.020.01382.75012.51182NANANANANA
3918libgromacs_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]Innermost0.010.020.0152111.88012.51180NANANANANA
4516libgromacs_mpi.so.7 - ga2la.h:112-114 [...]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...InBetween0.010.010220.00013.19117.8110.671.67010.67
×