options

Profiling node ins01.benchmarkcenter.megware.com - process 14249 - thread 14249

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.9.0.033.174.45
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+32.244.33
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.029.183.92
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.640.22
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.01.300.17
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.110.01
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.012.971.74
f64xsubf128libm.so.69.881.32
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.08.501.14
erfcflibm.so.67.791.04
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.9.0.05.890.79
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+5.700.76
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.05.440.73
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.260.03
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.840.51
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.530.34
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.9.0.01.710.23
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.710.23
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.710.23
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.600.21
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.930.12
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.930.12
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.930.12
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.930.12
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.930.12
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.930.12
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.930.12
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.860.11
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.860.11
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.340.04
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.300.04
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.220.03
Loop 1749 - pairlist.cpp:1279-1282 - libgromacs_mpi.so.9.0.00.040.00
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.040.00
explibm.so.61.420.19
MPID_Progress_waitlibmpi.so.12.0.01.420.19
impi_shm_heap_progresslibmpi.so.12.0.01.010.14
MPIDI_SHMI_progresslibmpi.so.12.0.00.750.10
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.600.08
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.520.07
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.520.07
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.9.0.00.520.07
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.480.06
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.040.00
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.410.05
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.370.05
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.370.05
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.370.05
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.220.03
Loop 2987 - domdec.cpp:297-302 - libgromacs_mpi.so.9.0.00.150.02
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.340.04
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.340.04
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.340.04
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.340.04
.omp_outlined..28+libgromacs_mpi.so.9.0.00.300.04
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.300.04
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.300.04
.plt.sec@startlibm.so.60.260.03
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.220.03
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.220.03
MPID_Progress_completion_count_getlibmpi.so.12.0.00.190.02
unknown_functionlibgromacs_mpi.so.9.0.00.190.02
.omp_outlined..70+libgromacs_mpi.so.9.0.00.150.02
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.110.01
__memset_avx512_unaligned_ermslibc.so.60.150.02
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.150.02
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.110.01
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.110.01
.omp_outlined..37+libgromacs_mpi.so.9.0.00.110.01
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.040.00
MPI_Waitalllibmpi.so.12.0.00.110.01
I_MPI_memcpy_sselibmpi.so.12.0.00.110.01
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.9.0.00.110.01
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.110.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.110.01
.omp_outlined.#0x6c2070+libgromacs_mpi.so.9.0.00.110.01
Loop 1546 - partition.cpp:1436-2053 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1547 - partition.cpp:1436-2050 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1558 - partition.cpp:1741-1743 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.+libgromacs_mpi.so.9.0.00.110.01
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.110.01
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.070.01
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.9.0.00.070.01
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.040.00
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.070.01
.omp_outlined..65+libgromacs_mpi.so.9.0.00.070.01
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.070.01
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.070.01
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.070.01
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.070.01
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.040.00
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.070.01
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.070.01
wallcycleBarrier(gmx_wallcycle*)libgromacs_mpi.so.9.0.00.070.01
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)+libgromacs_mpi.so.9.0.00.070.01
Loop 3618 - reversetopology.cpp:141-146 - libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.070.01
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.070.01
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.040.00
nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.070.01
MPI_Isendlibmpi.so.12.0.00.070.01
MPI_T_category_get_pvarslibmpi.so.12.0.00.070.01
gmx_pme_send_coordinates(t_forcerec*, t_commrec const*, float const (*) [3], gmx::ArrayRef const>, float, float, bool, long, bool, bool, bool, bool, GpuEventSynchronizer*, bool, gmx_wallcycle*)libgromacs_mpi.so.9.0.00.040.00
void do_dih_fup<(BondedKernelFlavor)2>(int, int, int, int, float, float*, float*, float*, float*, float*, float (*) [4], float (*) [3], t_pbc const*, float const (*) [3], int, int, int)libgromacs_mpi.so.9.0.00.040.00
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*, float, float*, ...+libgromacs_mpi.so.9.0.00.040.00
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.040.00
bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*)libgromacs_mpi.so.9.0.00.040.00
gmx::Update::Impl::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.9.0.00.040.00
do_md_trajectory_writing(_IO_FILE*, t_commrec*, int, t_filenm const*, long, long, double, t_inputrec const*, t_state*, t_state*, ObservablesHistory*, gmx_mtop_t const&, t_forcerec*, gmx_mdoutf*, gmx::EnergyOutput const&, gmx_ekindata_t*, gmx::ArrayReflibgromacs_mpi.so.9.0.00.040.00
std::_Function_handler, bool, bool, int, bool, int, float, bool, _IO_FILE*, long const&, bool const&, gmx_walltime_accounting*)::$_0>::_M_invoke(std...libgromacs_mpi.so.9.0.00.040.00
pme_receive_force_ener(t_forcerec*, t_commrec const*, gmx::ForceWithVirial*, gmx_enerdata_t*, bool, bool, gmx_wallcycle*)libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
extract_binr(t_bin*, int, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..4+libgromacs_mpi.so.9.0.00.040.00
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.040.00
compute_globals(gmx_global_stat*, t_commrec*, t_inputrec const*, t_forcerec*, gmx_ekindata_t*, gmx::ArrayRef const>, gmx::ArrayRef const>, float const (*) [3], t_mdatoms const*, t_nrnb*, t_vcm*, gmx_wallcycle...libgromacs_mpi.so.9.0.00.040.00
CpuPpLongRangeNonbondeds::calculate(gmx_pme_t*, t_commrec const*, gmx::ArrayRef const>, gmx::ForceWithVirial*, gmx_enerdata_t*, float const (*) [3], gmx::ArrayRef, gmx::ArrayRef const>, gmx::Step...libgromacs_mpi.so.9.0.00.040.00
gmx::constrain_coordinates(gmx::Constraints*, bool, bool, long, t_state*, gmx::ArrayRefWithPadding >, float*, bool, float (*) [3])libgromacs_mpi.so.9.0.00.040.00
gmx::CheckpointHandler::decideIfCheckpointingThisStepImpl(bool, bool, bool)libgromacs_mpi.so.9.0.00.040.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)libgromacs_mpi.so.9.0.00.040.00
_dl_addrlibc.so.60.040.00
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.040.00
gmx::ImdSession::updateEnergyRecordAndSendPositionsAndEnergies(bool, long, bool)libgromacs_mpi.so.9.0.00.040.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.040.00
__kmp_invoke_microtasklibomp.so0.040.00
gmx::ForceProviders::ForceProviders()libgromacs_mpi.so.9.0.00.040.00
inflate_fastlibmpi.so.12.0.00.040.00
make_dd_indices(gmx_domdec_t*, int)+libgromacs_mpi.so.9.0.00.040.00
Loop 3568 - partition.cpp:515-540 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3569 - partition.cpp:529-540 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3570 - hashedmap.h:167-167 - libgromacs_mpi.so.9.0.00.040.00
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.040.00
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.00
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.040.00
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3234 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.040.00
__GI___libc_freelibc.so.60.040.00
setupDynamicPairlistPruning(gmx::MDLogger const&, t_inputrec const&, gmx_mtop_t const&, float, interaction_const_t const&, PairlistParams*)libgromacs_mpi.so.9.0.00.040.00
MPIR_Bcastlibmpi.so.12.0.00.040.00
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.9.0.00.040.00
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.040.00
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.040.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.040.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.#0x69eab0libgromacs_mpi.so.9.0.00.040.00
__kmp_fork_calllibomp.so0.040.00
MPI_Sendrecvlibmpi.so.12.0.00.040.00
MPI_Irecvlibmpi.so.12.0.00.040.00
__kmpc_end_serialized_parallellibomp.so0.040.00
__kmpc_push_num_threadslibomp.so0.040.00
atanflibm.so.60.040.00
gmx::InMemoryDeserializer::doInt(int*)libgromacs_mpi.so.9.0.00.040.00
strcmpld-linux-x86-64.so.20.040.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.040.00
__kmp_invoke_microtask@pltlibomp.so0.040.00
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