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Profiling node ins01.benchmarkcenter.megware.com - process 21128 - thread 21128

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.9.0.029.415.00
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+28.024.76
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.025.554.34
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.01.210.21
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.210.21
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.060.01
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.021.373.63
f64xsubf128libm.so.68.681.47
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.06.151.04
erfcflibm.so.65.951.01
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.9.0.05.500.93
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+5.330.90
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.05.030.85
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.210.03
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.090.01
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.04.920.83
MPID_Progress_waitlibmpi.so.12.0.02.530.43
MPIDI_SHMGR_Gatherlibmpi.so.12.0.02.120.36
impi_shm_heap_progresslibmpi.so.12.0.01.970.34
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.9.0.01.560.27
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.560.27
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.560.27
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.440.25
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.590.10
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.590.10
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.590.10
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.590.10
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.590.10
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.590.10
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.590.10
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.530.09
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.530.09
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.260.04
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.180.03
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.060.01
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.030.00
Loop 1779 - stl_algobase.h:911-912 - libgromacs_mpi.so.9.0.00.030.00
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.030.00
MPIDI_SHMI_progresslibmpi.so.12.0.01.030.17
explibm.so.60.880.15
MPID_Progress_completion_count_getlibmpi.so.12.0.00.710.12
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.710.12
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.710.12
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.710.12
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.9.0.00.680.11
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.500.09
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.180.03
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.410.07
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.350.06
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.350.06
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.350.06
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.350.06
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.240.04
I_MPI_memcpy_sselibmpi.so.12.0.00.320.05
.omp_outlined..28+libgromacs_mpi.so.9.0.00.320.05
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.320.05
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.320.05
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.210.03
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.180.03
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.180.03
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.120.02
Loop 2987 - domdec.cpp:297-302 - libgromacs_mpi.so.9.0.00.060.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.210.03
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*, gmx::Array...libgromacs_mpi.so.9.0.00.150.02
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.120.02
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.120.02
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.120.02
__kmp_serialized_parallellibomp.so0.120.02
.plt.sec@startlibm.so.60.120.02
unknown_functionlibgromacs_mpi.so.9.0.00.120.02
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.090.01
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.00.060.01
Loop 3236 - stl_iterator.h:1028-1182 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3237 - stl_iterator.h:1054-1054 - libgromacs_mpi.so.9.0.00.030.00
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.9.0.00.060.01
.omp_outlined..70+libgromacs_mpi.so.9.0.00.060.01
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.030.00
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.030.00
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.9.0.00.060.01
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)libgromacs_mpi.so.9.0.00.060.01
__memset_avx512_unaligned_ermslibc.so.60.060.01
MPI_Waitalllibmpi.so.12.0.00.060.01
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.9.0.00.060.01
Loop 3351 - localtopology.cpp:323-577 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3353 - localtopology.cpp:506-531 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3354 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0xbe5d40+libgromacs_mpi.so.9.0.00.060.01
Loop 1417 - listed_forces.cpp:388-451 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 1418 - utilities.h:56-57 - libgromacs_mpi.so.9.0.00.060.01
.omp_outlined.+libgromacs_mpi.so.9.0.00.060.01
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.060.01
atan2flibm.so.60.060.01
gmx::setupStepWorkload(int, gmx::ArrayRef, long, gmx::DomainLifetimeWorkload const&, gmx::SimulationWorkload const&)libgromacs_mpi.so.9.0.00.030.00
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.9.0.00.030.00
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.9.0.00.030.00
ListedForces::calculate(gmx_wallcycle*, float const (*) [3], t_commrec const*, gmx_multisim_t const*, gmx::ArrayRefWithPadding const>, gmx::ArrayRef const>, t_fcdata*, history_t const*, gmx::ForceOutputs*, t_...libgromacs_mpi.so.9.0.00.030.00
.omp_outlined..73+libgromacs_mpi.so.9.0.00.030.00
Loop 15303 - sim_util.cpp:151-151 - libgromacs_mpi.so.9.0.00.030.00
pme_receive_force_ener(t_forcerec*, t_commrec const*, gmx::ForceWithVirial*, gmx_enerdata_t*, bool, bool, gmx_wallcycle*)libgromacs_mpi.so.9.0.00.030.00
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.030.00
.omp_outlined..37libgromacs_mpi.so.9.0.00.030.00
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.030.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.030.00
MPIR_Request_completion_processinglibmpi.so.12.0.00.030.00
gmx::ThreadForceBuffer::clearForcesAndEnergies()libgromacs_mpi.so.9.0.00.030.00
MPIDU_Init_shm_barrierlibmpi.so.12.0.00.030.00
.omp_outlined..17libgromacs_mpi.so.9.0.00.030.00
inflate_fastlibmpi.so.12.0.00.030.00
gmx_reverse_top_t::hasIntermolecularInteractions() constlibgromacs_mpi.so.9.0.00.030.00
gmx_reverse_top_t::options() constlibgromacs_mpi.so.9.0.00.030.00
void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfLists+libgromacs_mpi.so.9.0.00.030.00
Loop 3325 - localtopology.cpp:738-788 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.030.00
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.9.0.00.030.00
Loop 3317 - localtopology.cpp:104-701 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3318 - stl_algo.h:568-573 - libgromacs_mpi.so.9.0.00.030.00
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.030.00
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.030.00
int __kmp_barrier_template(barrier_type, int, int, unsigned long, void*, void (*)(void*, void*)) [clone .isra.33]libomp.so0.030.00
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.9.0.00.030.00
Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.030.00
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.030.00
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.030.00
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.030.00
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.030.00
Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.030.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.030.00
nbnxn_atomdata_copy_shiftvec(bool, gmx::ArrayRef >, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.030.00
nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.030.00
MPI_Recvlibmpi.so.12.0.00.030.00
MPI_Isendlibmpi.so.12.0.00.030.00
MPI_Irecvlibmpi.so.12.0.00.030.00
__kmpc_barrierlibomp.so0.030.00
__kmpc_end_serialized_parallellibomp.so0.030.00
MPIR_Bcast_intra_karylibmpi.so.12.0.00.030.00
__tls_get_addrld-linux-x86-64.so.20.030.00
do_lookup_xld-linux-x86-64.so.20.030.00
check_matchld-linux-x86-64.so.20.030.00
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