| | | | | | | requested parallelism | walltime sum (s) | nb instances | any sync threadtime sum (s) | any wait threadtime sum (s) | parallelism overhead (%) |
|---|
| start addr | function name | source location | level | ancestor thread num | invoker | parallel or teams | run_0 | run_0 | run_0 | run_0 | run_0 | run_0 |
|---|
| libgromacs_mpi.so.8.0.0:0x13a7e9c | gmx::constrain_lincs(bool, t_inputrec const&, long, gmx::Lin... | lincs.cpp:2534 | 0 | 0 | program | parallel | 128 | 53.530 | 10.0 E3 | 5.67 E3 | 477.647 | 82.8 |
| libgromacs_mpi.so.8.0.0:0xcedbbd | _INTERNAL70f4904a::nbnxn_kernel_cpu(PairlistSet const&, Nbnx... | kerneldispatch.cpp:266 | 0 | 0 | program | parallel | 128 | 32.969 | 10.0 E3 | 702.095 | 701.676 | 16.6 |
| libgromacs_mpi.so.8.0.0:0x14d9a40 | gmx_pme_do(gmx_pme_t*, gmx::ArrayRef<gmx::BasicVector<float>... | pme.cpp:1292 | 0 | 0 | program | parallel | 128 | 23.512 | 10.0 E3 | 1.54 E3 | 269.947 | 51.0 |
| libgromacs_mpi.so.8.0.0:0x14d9bcd | gmx_pme_do(gmx_pme_t*, gmx::ArrayRef<gmx::BasicVector<float>... | pme.cpp:1397 | 0 | 0 | program | parallel | 128 | 5.536 | 10.0 E3 | 280.744 | 275.791 | 39.6 |
| libgromacs_mpi.so.8.0.0:0x14e7884 | unwrap_periodic_pmegrid(gmx_pme_t*, float*) | pme_grid.cpp:512 | 0 | 0 | program | parallel | 128 | 5.095 | 10.0 E3 | 249.993 | 229.976 | 38.3 |
| libgromacs_mpi.so.8.0.0:0x14e709e | unwrap_periodic_pmegrid(gmx_pme_t*, float*) | pme_grid.cpp:529 | 0 | 0 | program | parallel | 128 | 5.085 | 10.0 E3 | 247.019 | 227.646 | 37.9 |
| libgromacs_mpi.so.8.0.0:0x14fd056 | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t co... | pme_spread.cpp:936 | 0 | 0 | program | parallel | 128 | 4.370 | 10.0 E3 | 230.022 | 222.505 | 41.1 |
| libgromacs_mpi.so.8.0.0:0x14fd182 | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t co... | pme_spread.cpp:1010 | 0 | 0 | program | parallel | 128 | 4.160 | 10.0 E3 | 228.624 | 210.543 | 42.9 |
| libgromacs_mpi.so.8.0.0:0xcb85df | _INTERNALaac32b2f::nbnxn_atomdata_add_nbat_f_to_f_reduce(nbn... | atomdata.cpp:1157 | 0 | 0 | program | parallel | 128 | 3.818 | 10.0 E3 | 230.897 | 211.462 | 47.2 |
| libgromacs_mpi.so.8.0.0:0xcb7d07 | reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::Gr... | atomdata.cpp:1231 | 0 | 0 | program | parallel | 128 | 3.785 | 10.0 E3 | 210.119 | 188.212 | 43.4 |
| libgromacs_mpi.so.8.0.0:0x13def1b | _INTERNAL2bddb1d5::setupForceOutputs(ForceHelperBuffers*, gm... | sim_util.cpp:473 | 0 | 0 | program | parallel | 128 | 3.745 | 10.0 E3 | 206.315 | 183.127 | 43.0 |
| libgromacs_mpi.so.8.0.0:0xea8a08 | void _INTERNAL8d8bae4d::gmx::(anonymous namespace)::reduceTh... | threaded_force_buffer.cpp:170 | 0 | 0 | program | parallel | 128 | 3.650 | 10.0 E3 | 200.734 | 178.335 | 43.0 |
| libgromacs_mpi.so.8.0.0:0x13eb4b9 | gmx::Update::Impl::update_coords(t_inputrec const&, long, in... | update.cpp:1710 | 0 | 0 | program | parallel | 128 | 3.639 | 10.0 E3 | 201.576 | 176.920 | 43.3 |
| libgromacs_mpi.so.8.0.0:0x13f2ac7 | gmx::Update::Impl::finish_update(t_inputrec const&, bool, in... | update.cpp:1660 | 0 | 0 | program | parallel | 128 | 3.593 | 10.0 E3 | 197.824 | 175.331 | 43.0 |
| libgromacs_mpi.so.8.0.0:0xcb5ef7 | nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::... | atomdata.cpp:964 | 0 | 0 | program | parallel | 128 | 3.582 | 9.80 E3 | 204.549 | 179.802 | 44.6 |
| libgromacs_mpi.so.8.0.0:0x14c5889 | _INTERNALa1b29f9f::calcBondedForces(InteractionDefinitions c... | listed_forces.cpp:387 | 0 | 0 | program | parallel | 128 | 3.445 | 10.0 E3 | 195.528 | 172.919 | 44.3 |
| libgromacs_mpi.so.8.0.0:0x13751ae | gmx::Constraints::Impl::apply(bool, bool, long, int, float, ... | constr.cpp:590 | 0 | 0 | program | parallel | 128 | 3.421 | 10.0 E3 | 195.024 | 170.672 | 44.5 |
| libgromacs_mpi.so.8.0.0:0x14fcf74 | spread_on_grid(gmx_pme_t const*, PmeAtomComm*, pmegrids_t co... | pme_spread.cpp:910 | 0 | 0 | program | parallel | 128 | 3.341 | 10.0 E3 | 197.146 | 171.183 | 46.1 |
| libgromacs_mpi.so.8.0.0:0x13b2d79 | _INTERNAL94264cd8::calc_ke_part_normal(gmx::ArrayRef<gmx::Ba... | md_support.cpp:113 | 0 | 0 | program | parallel | 128 | 0.751 | 2.00 E3 | 40.904 | 36.315 | 42.5 |
| libgromacs_mpi.so.8.0.0:0xe34032 | dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t con... | domdec_constraints.cpp:430 | 0 | 0 | program | parallel | 128 | 0.539 | 202 | 64.128 | 63.559 | 92.9 |
| libgromacs_mpi.so.8.0.0:0xdf13b6 | PairlistSet::dispatchPruneKernel(nbnxn_atomdata_t const*, gm... | prunekerneldispatch.cpp:69 | 0 | 0 | program | parallel | 128 | 0.492 | 1.00 E3 | 19.571 | 17.874 | 31.1 |
| libgromacs_mpi.so.8.0.0:0xdd68a6 | PairlistSet::constructPairlists(gmx::InteractionLocality, Nb... | pairlist.cpp:4059 | 0 | 0 | program | parallel | 128 | 0.387 | 201 | 8.649 | 8.639 | 17.4 |
| libgromacs_mpi.so.8.0.0:0x13e102d | _INTERNAL2bddb1d5::postProcessForces(t_commrec const*, long,... | sim_util.cpp:149 | 0 | 0 | program | parallel | 128 | 0.382 | 1.00 E3 | 21.367 | 18.955 | 43.8 |
| libgromacs_mpi.so.8.0.0:0x136d9f9 | calc_vir(int, float const (*) [3], float const (*) [3], floa... | calcvir.cpp:109 | 0 | 0 | program | parallel | 128 | 0.377 | 1.00 E3 | 20.959 | 18.408 | 43.5 |
| libgromacs_mpi.so.8.0.0:0x13df178 | _INTERNAL2bddb1d5::setupForceOutputs(ForceHelperBuffers*, gm... | sim_util.cpp:473 | 0 | 0 | program | parallel | 128 | 0.376 | 1.00 E3 | 20.536 | 18.272 | 42.7 |
| libgromacs_mpi.so.8.0.0:0xe481f3 | _INTERNAL68f26920::make_local_bondeds_excls(gmx_domdec_t con... | localtopology.cpp:846 | 0 | 0 | program | parallel | 128 | 0.140 | 202 | 7.112 | 7.099 | 39.6 |
| libgromacs_mpi.so.8.0.0:0xcea65d | Nbnxm::GridSet::putOnGrid(float const (*) [3], int, float co... | gridset.cpp:212 | 0 | 0 | program | parallel | 128 | 79.8 E-3 | 202 | 4.314 | 3.795 | 42.2 |
| libgromacs_mpi.so.8.0.0:0x14c6c04 | setup_bonded_threading(bonded_threading_t*, int, bool, Inter... | manage_threading.cpp:396 | 0 | 0 | program | parallel | 128 | 79.4 E-3 | 202 | 3.666 | 3.628 | 36.1 |
| libgromacs_mpi.so.8.0.0:0x13aca22 | _INTERNAL3c429584::gmx::set_lincs_matrix(_INTERNAL3c429584::... | lincs.cpp:1397 | 0 | 0 | program | parallel | 128 | 79.3 E-3 | 202 | 3.774 | 3.192 | 37.2 |
| libgromacs_mpi.so.8.0.0:0xce4160 | Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, g... | grid.cpp:1483 | 0 | 0 | program | parallel | 128 | 78.2 E-3 | 202 | 4.712 | 4.605 | 47.1 |
| libgromacs_mpi.so.8.0.0:0x13adbf5 | _INTERNAL3c429584::gmx::lincs_thread_setup(_INTERNAL3c429584... | lincs.cpp:1745 | 0 | 0 | program | parallel | 128 | 77.0 E-3 | 202 | 4.475 | 3.993 | 45.4 |
| libgromacs_mpi.so.8.0.0:0x13b4c43 | atoms2md(gmx_mtop_t const&, t_inputrec const&, int, gmx::Arr... | mdatoms.cpp:266 | 0 | 0 | program | parallel | 128 | 73.7 E-3 | 202 | 4.450 | 4.102 | 47.2 |
| libgromacs_mpi.so.8.0.0:0x13ad82d | _INTERNAL3c429584::gmx::lincs_thread_setup(_INTERNAL3c429584... | lincs.cpp:1686 | 0 | 0 | program | parallel | 128 | 73.2 E-3 | 202 | 4.362 | 3.859 | 46.6 |
| libgromacs_mpi.so.8.0.0:0x13fea90 | calc_vcm_grp(t_mdatoms const&, gmx::ArrayRef<gmx::BasicVecto... | vcm.cpp:170 | 0 | 0 | program | parallel | 128 | 71.4 E-3 | 102 | 5.728 | 1.906 | 62.7 |
| libgromacs_mpi.so.8.0.0:0x140280e | _INTERNAL974ab298::do_stopcm_grp(t_mdatoms const&, gmx::Arra... | vcm.cpp:372 | 0 | 0 | program | parallel | 128 | 70.1 E-3 | 102 | 5.632 | 1.890 | 62.7 |
| libgromacs_mpi.so.8.0.0:0xde4b5f | _INTERNAL891436a1::rebalanceSimpleLists(gmx::ArrayRef<NbnxnP... | pairlist.cpp:3782 | 0 | 0 | program | parallel | 128 | 65.7 E-3 | 201 | 4.971 | 4.693 | 59.1 |
| libgromacs_mpi.so.8.0.0:0x13af7b1 | gmx::set_lincs(InteractionDefinitions const&, int, gmx::Arra... | lincs.cpp:2246 | 0 | 0 | program | parallel | 128 | 64.4 E-3 | 202 | 4.221 | 3.908 | 51.2 |
| libgromacs_mpi.so.8.0.0:0x1505f7e | fft5d_plan_3d(int, int, int, mpc_lowcomm_internal_communicat... | fft5d.cpp:630 | 0 | 0 | program | parallel | 128 | 61.1 E-3 | 6.00 | 1.014 | 0.111 | 13.0 |
| libgromacs_mpi.so.8.0.0:0xe603dd | dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_s... | redistribute.cpp:624 | 0 | 0 | program | parallel | 128 | 53.5 E-3 | 201 | 3.890 | 3.086 | 56.8 |
| libgromacs_mpi.so.8.0.0:0xeaeadc | gmx::ThreadedForceBuffer<float [4]>::ThreadedForceBuffer(int... | threaded_force_buffer.cpp:230 | 0 | 0 | program | parallel | 128 | 6.00 E-3 | 1.00 | 0.392 | 98.8 E-3 | 51.0 |
| libgromacs_mpi.so.8.0.0:0x14fc726 | pme_init_all_work(pme_solve_work_t**, int, int) | pme_solve.cpp:143 | 0 | 0 | program | parallel | 128 | 1.79 E-3 | 1.00 | 96.8 E-3 | 96.7 E-3 | 42.3 |
| libgromacs_mpi.so.8.0.0:0x14d8238 | PmeAtomComm::PmeAtomComm(mpc_lowcomm_internal_communicator_s... | pme.cpp:320 | 0 | 0 | program | parallel | 128 | 769 E-6 | 1.00 | 65.1 E-3 | 64.3 E-3 | 66.1 |
| libgromacs_mpi.so.8.0.0:0xe8fc28 | gmx_ekindata_t::gmx_ekindata_t(gmx::ArrayRef<float const>, E... | group.cpp:76 | 0 | 0 | program | parallel | 128 | 502 E-6 | 1.00 | 30.7 E-3 | 27.3 E-3 | 47.8 |
