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Profiling node ins01.benchmarkcenter.megware.com - process 21239 - thread 21239

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.9.0.043.117.30
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+42.027.12
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.040.046.78
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.300.22
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.650.11
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.030.00
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.011.181.89
f64xsubf128libm.so.67.611.29
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.9.0.07.551.28
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+7.521.27
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.07.291.23
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.150.02
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.090.01
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.07.471.26
erfcflibm.so.65.720.97
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.360.40
MPIDI_SHMGR_Gatherlibmpi.so.12.0.02.040.34
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.740.29
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.000.17
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.000.17
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.000.17
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.000.17
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.000.17
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.000.17
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.000.17
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.910.15
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.910.15
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.350.06
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.300.05
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.270.04
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.030.00
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.030.00
Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.00.030.00
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.9.0.01.560.26
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.560.26
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.560.26
MPID_Progress_waitlibmpi.so.12.0.01.030.17
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.01.000.17
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+1.000.17
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.01.000.17
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.9.0.00.970.16
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.860.14
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.090.01
explibm.so.60.860.14
impi_shm_heap_progresslibmpi.so.12.0.00.680.11
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.530.09
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.530.09
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.530.09
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.530.09
MPIDI_SHMI_progresslibmpi.so.12.0.00.500.08
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.410.07
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.300.05
.omp_outlined..28+libgromacs_mpi.so.9.0.00.410.07
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.410.07
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.410.07
__memset_avx512_unaligned_ermslibc.so.60.210.03
MPID_Progress_completion_count_getlibmpi.so.12.0.00.180.03
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.180.03
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.9.0.00.180.03
.plt.sec@startlibm.so.60.180.03
unknown_functionlibgromacs_mpi.so.9.0.00.180.03
.omp_outlined..37+libgromacs_mpi.so.9.0.00.150.02
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.030.00
Loop 14914 - lincs.cpp:1265-1273 - 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.9.0.00.120.02
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.060.01
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.120.02
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.120.02
MPIDIG_send_origin_cblibmpi.so.12.0.00.120.02
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.9.0.00.090.01
Loop 3482 - hashedmap.h:292-293 - 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.9.0.00.090.01
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.030.00
MPI_T_category_get_pvarslibmpi.so.12.0.00.090.01
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.060.01
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.060.01
MPI_Waitalllibmpi.so.12.0.00.060.01
.omp_outlined..17+libgromacs_mpi.so.9.0.00.060.01
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 4169 - vec.h:141-147 - libgromacs_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::ListOfListslibgromacs_mpi.so.9.0.00.060.01
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.060.01
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 3240 - domdec_specatomcomm.cpp:222-252 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3241 - stl_iterator.h:1054-1054 - libgromacs_mpi.so.9.0.00.030.00
Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3235 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.030.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.060.01
.omp_outlined.#0x69eab0libgromacs_mpi.so.9.0.00.060.01
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.030.00
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.030.00
.omp_outlined..65+libgromacs_mpi.so.9.0.00.030.00
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.030.00
gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef, t_state*, gmx_wallcycle*, bool)libgromacs_mpi.so.9.0.00.030.00
global_stat(gmx_global_stat const&, t_commrec const*, gmx_enerdata_t*, float (*) [3], float (*) [3], t_inputrec const&, gmx_ekindata_t*, t_vcm*, gmx::ArrayRef, bool, int, long, gmx::ObservablesReducer*)libgromacs_mpi.so.9.0.00.030.00
do_nb_verlet(t_forcerec*, interaction_const_t const*, gmx_enerdata_t*, gmx::StepWorkload const&, gmx::InteractionLocality, int, long, t_nrnb*, gmx_wallcycle*)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.9.0.00.030.00
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.030.00
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.030.00
gmx::ThreeFry2x64General<20u, 64u>::generateBlock(std::array const&, std::array const&)libgromacs_mpi.so.9.0.00.030.00
gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*)libgromacs_mpi.so.9.0.00.030.00
MPIR_Sendrecv_replace_impllibmpi.so.12.0.00.030.00
__kmp_invoke_microtasklibomp.so0.030.00
gmx::ThreadForceBuffer::clearForcesAndEnergies()+libgromacs_mpi.so.9.0.00.030.00
Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.00.030.00
gmx::ObservablesReducer::reductionComplete(long)libgromacs_mpi.so.9.0.00.030.00
__GI___sched_setaffinity_newlibc.so.60.030.00
I_MPI_memcpy_sselibmpi.so.12.0.00.030.00
void std::vector >::_M_range_insert >(__gnu_cxx::__normal_iterator > >, gmx::ArrayRefIter, gmx::ArrayRefIter, std::forward_iterator_tag)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 3255 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.030.00
ddReopenBalanceRegionCpu(gmx_domdec_t const*)libgromacs_mpi.so.9.0.00.030.00
__GI___libc_freelibc.so.60.030.00
Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range, gmx::ArrayRef const>, int, int const*, int, int, gmx::ArrayRef, gmx::ArrayRef)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
reduceForces(nbnxn_atomdata_t*, gmx::AtomLocality, Nbnxm::GridSet const&, float (*) [3])libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.030.00
__kmp_serialized_parallellibomp.so0.030.00
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.+libgromacs_mpi.so.9.0.00.030.00
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.030.00
__kmp_join_calllibomp.so0.030.00
MPIDI_GPU_request_freelibmpi.so.12.0.00.030.00
MPI_Irecvlibmpi.so.12.0.00.030.00
__kmpc_end_serialized_parallellibomp.so0.030.00
MPIR_Allgather_intra_recursive_doublinglibmpi.so.12.0.00.030.00
gmx::InMemoryDeserializer::doFloat(float*)libgromacs_mpi.so.9.0.00.030.00
_dl_relocate_objectld-linux-x86-64.so.20.030.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.030.00
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