options

Profiling node ins01.benchmarkcenter.megware.com - process 20326 - thread 20326

NameModuleCoverage (%)Time (s)
void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (...+libgromacs_mpi.so.9.0.049.1419.50
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+47.8618.99
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.045.5218.06
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.630.64
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.690.27
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.030.01
MPIDI_SHMGR_Gatherlibmpi.so.12.0.013.935.53
void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (...+libgromacs_mpi.so.9.0.08.723.46
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+8.593.41
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.08.283.28
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.200.08
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.110.04
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.07.452.95
f64xsubf128libm.so.63.581.42
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.02.821.12
erfcflibm.so.62.480.98
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.02.020.80
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.960.38
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.960.38
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.960.38
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.960.38
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.960.38
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.960.38
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.960.38
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.840.33
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.840.33
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.440.17
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.340.13
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.060.02
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.100.04
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.060.02
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 1770 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 1771 - pairlist.cpp:2868-3308 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 1772 - pairlist.cpp:2883-2886 - libgromacs_mpi.so.9.0.00.010.00
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.010.00
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.010.00
Loop 1773 - pairlist.cpp:2099-2101 - libgromacs_mpi.so.9.0.00.010.00
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.01.780.70
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.910.36
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.890.35
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.890.35
MPID_Progress_waitlibmpi.so.12.0.00.860.34
gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float, gmx::ArrayRefWithPadding >, bool, float (*) [3], bool*)+libgromacs_mpi.so.9.0.00.780.31
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.680.27
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.090.03
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.670.26
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.310.12
energyDrift(gmx::ArrayRef, gmx_ffparams_t const*, float, pot_derivatives_t const&, pot_derivatives_t const&, pot_derivatives_t const&, float, float, float, int, float)+libgromacs_mpi.so.9.0.00.600.24
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.590.23
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.590.23
impi_shm_heap_progresslibmpi.so.12.0.00.490.19
MPIDI_SHMI_progresslibmpi.so.12.0.00.470.18
explibm.so.60.440.17
.omp_outlined..28+libgromacs_mpi.so.9.0.00.280.11
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.280.11
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.280.11
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.230.09
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.230.09
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.230.09
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.230.09
MPID_Progress_completion_count_getlibmpi.so.12.0.00.190.07
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.150.06
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.140.05
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.140.05
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.140.05
.omp_outlined.+libgromacs_mpi.so.9.0.00.140.05
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.140.05
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.140.05
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.140.05
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.130.05
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.110.04
.omp_outlined..4+libgromacs_mpi.so.9.0.00.130.05
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.130.05
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.130.05
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.100.04
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.050.02
unknown_functionlibgromacs_mpi.so.9.0.00.100.04
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.060.02
I_MPI_memcpy_sselibmpi.so.12.0.00.060.02
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.060.02
.omp_outlined..70+libgromacs_mpi.so.9.0.00.050.02
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.050.02
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.050.02
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.050.02
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 3235 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.010.00
Loop 3234 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.010.00
Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.00.010.00
Loop 3228 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.010.00
do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, ...libgromacs_mpi.so.9.0.00.040.01
.omp_outlined..37+libgromacs_mpi.so.9.0.00.040.01
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.030.01
Loop 14923 - lincs.cpp:1146-1148 - libgromacs_mpi.so.9.0.00.010.00
__memset_avx512_unaligned_ermslibc.so.60.040.01
gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*,...libgromacs_mpi.so.9.0.00.040.01
void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfListslibgromacs_mpi.so.9.0.00.040.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.040.01
__kmp_fork_calllibomp.so0.040.01
nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.040.01
.omp_outlined..65+libgromacs_mpi.so.9.0.00.030.01
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.030.01
.omp_outlined..73+libgromacs_mpi.so.9.0.00.030.01
Loop 15303 - sim_util.cpp:151-151 - libgromacs_mpi.so.9.0.00.030.01
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.030.01
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.010.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.9.0.00.030.01
Loop 14212 - calc_verletbuf.cpp:169-404 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 14218 - calc_verletbuf.cpp:169-381 - libgromacs_mpi.so.9.0.00.010.00
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.030.01
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.010.00
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.030.01
.omp_outlined.#0x69eab0libgromacs_mpi.so.9.0.00.030.01
__kmp_join_calllibomp.so0.030.01
MPIDI_GPU_request_freelibmpi.so.12.0.00.030.01
__kmpc_for_static_finilibomp.so0.030.01
__kmpc_end_serialized_parallellibomp.so0.030.01
.plt.sec@startlibm.so.60.030.01
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.010.00
(anonymous namespace)::calc_one_bond(int, int, InteractionDefinitions const&, gmx::ArrayRef, int, WorkDivision const&, float const (*) [3], float (*) [4], float (*) [3], t_forcerec const*, t_pbc const*, gmx_grppairener_t*, t_nrnb*, gmx::ArrayRef...libgromacs_mpi.so.9.0.00.010.00
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*, gmx::ArrayR...libgromacs_mpi.so.9.0.00.010.00
gmx::Update::update_sd_second_half(t_inputrec const&, long, float*, int, gmx::ArrayRef, gmx::ArrayRef, t_state*, t_commrec const*, t_nrnb*, gmx_wallcycle*, gmx::Constraints*, bool, bool)libgromacs_mpi.so.9.0.00.010.00
do_force(_IO_FILE*, t_commrec const*, gmx_multisim_t const*, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::Awh*, gmx_enfrot*, gmx::ImdSession*, pull_t*, long, t_nrnb*, gmx_wallcycle*, gmx_localtop_t const*, float const (*) [3], gmx::ArrayRefWithP...libgromacs_mpi.so.9.0.00.010.00
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.010.00
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.010.00
gmx::ThreeFry2x64General<20u, 64u>::generateBlock(std::array const&, std::array const&)libgromacs_mpi.so.9.0.00.010.00
gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*)+libgromacs_mpi.so.9.0.00.010.00
Loop 14351 - constraintrange.cpp:79-152 - libgromacs_mpi.so.9.0.00.010.00
MPID_Progress_idle_timer_stoplibmpi.so.12.0.00.010.00
MPID_Progress_completion_count_incrlibmpi.so.12.0.00.010.00
MPI_Waitalllibmpi.so.12.0.00.010.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.010.00
getGroupType(SimulationGroups const&, SimulationAtomGroupType, int)libgromacs_mpi.so.9.0.00.010.00
set_pbc_simd(t_pbc const*, float*)libgromacs_mpi.so.9.0.00.010.00
MPIR_Request_completion_processinglibmpi.so.12.0.00.010.00
__kmp_hardware_timestamplibomp.so0.010.00
.omp_outlined..17+libgromacs_mpi.so.9.0.00.010.00
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.010.00
inflate_fastlibmpi.so.12.0.00.010.00
gmx_reverse_top_t::hasPositionRestraints() constlibgromacs_mpi.so.9.0.00.010.00
make_dd_indices(gmx_domdec_t*, int)+libgromacs_mpi.so.9.0.00.010.00
Loop 3568 - partition.cpp:515-540 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3569 - partition.cpp:529-540 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3572 - hashedmap.h:187-189 - libgromacs_mpi.so.9.0.00.010.00
gmx::ListOfLists::pushBack(gmx::ArrayRef)libgromacs_mpi.so.9.0.00.010.00
int assignInteractionsForAtom(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 const>, InteractionDefinitions*, int, gmx::D...libgromacs_mpi.so.9.0.00.010.00
int make_bondeds_zone(gmx_reverse_top_t const&, gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, std::vector > const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<...libgromacs_mpi.so.9.0.00.010.00
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.010.00
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.010.00
__kmpc_for_static_init_4libomp.so0.010.00
MPIC_Sendlibmpi.so.12.0.00.010.00
DDBalanceRegionHandler::closeRegionCpuImpl() constlibgromacs_mpi.so.9.0.00.010.00
_int_freelibc.so.60.010.00
nonbonded_verlet_t::atomdata_add_nbat_f_to_f(gmx::AtomLocality, gmx::ArrayRef >)libgromacs_mpi.so.9.0.00.010.00
nonbonded_verlet_t::dispatchNonbondedKernel(gmx::InteractionLocality, interaction_const_t const&, gmx::StepWorkload const&, int, gmx::ArrayRef const>, gmx::ArrayRef, gmx::ArrayRef, t_nrnb*) constlibgromacs_mpi.so.9.0.00.010.00
clearForceBuffer(nbnxn_atomdata_t*, int)libgromacs_mpi.so.9.0.00.010.00
Nbnxm::GridSet::setLocalAtomOrder()libgromacs_mpi.so.9.0.00.010.00
Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.010.00
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.010.00
Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.00.010.00
.omp_outlined.#0xbe5d40libgromacs_mpi.so.9.0.00.010.00
.omp_outlined.#0xb45160libgromacs_mpi.so.9.0.00.010.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.010.00
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.010.00
MPID_Progress_test_impllibmpi.so.12.0.00.010.00
MPI_Irecvlibmpi.so.12.0.00.010.00
__kmpc_fork_calllibomp.so0.010.00
___kmp_allocatelibomp.so0.010.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.010.00
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