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Profiling node ins01.benchmarkcenter.megware.com - process 21182 - thread 21182

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.9.0.043.307.34
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+41.717.07
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.039.476.69
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.650.28
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.590.10
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.010.381.76
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.08.111.37
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.9.0.07.731.31
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+7.401.25
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.07.081.20
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.270.05
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.030.00
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.030.00
f64xsubf128libm.so.66.931.17
erfcflibm.so.65.550.94
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.190.54
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.01.890.32
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.860.32
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.740.13
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.740.13
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.290.05
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.270.05
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.150.03
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.030.00
Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.00.120.02
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.030.00
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.030.00
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.030.00
Loop 1749 - pairlist.cpp:1279-1282 - 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.9.0.01.710.29
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.680.28
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.680.28
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.9.0.01.240.21
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.01.120.19
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.120.02
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.01.030.17
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.940.16
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.940.16
MPID_Progress_waitlibmpi.so.12.0.00.910.16
explibm.so.60.910.16
impi_shm_heap_progresslibmpi.so.12.0.00.590.10
.omp_outlined..28+libgromacs_mpi.so.9.0.00.470.08
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.470.08
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.470.08
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.470.08
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.440.07
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.350.06
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
MPIDI_SHMI_progresslibmpi.so.12.0.00.320.05
unknown_functionlibgromacs_mpi.so.9.0.00.210.03
__memset_avx512_unaligned_ermslibc.so.60.180.03
MPIDIG_send_origin_cblibmpi.so.12.0.00.180.03
MPID_Progress_completion_count_getlibmpi.so.12.0.00.180.03
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.150.03
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.150.03
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.150.03
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.120.02
Loop 3235 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.120.02
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
.omp_outlined..65+libgromacs_mpi.so.9.0.00.120.02
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.120.02
I_MPI_memcpy_sselibmpi.so.12.0.00.120.02
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.120.02
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 3501 - stl_algobase.h:383-385 - libgromacs_mpi.so.9.0.00.030.00
Loop 3504 - partition.cpp:2557-2561 - 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.9.0.00.090.01
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.090.01
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.090.01
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.090.01
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.090.01
Loop 1790 - grid.cpp:923-925 - libgromacs_mpi.so.9.0.00.060.01
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.+libgromacs_mpi.so.9.0.00.090.01
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.090.01
.plt.sec@startlibm.so.60.090.01
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
.omp_outlined..70+libgromacs_mpi.so.9.0.00.060.01
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.060.01
.omp_outlined..4+libgromacs_mpi.so.9.0.00.060.01
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.060.01
make_dd_indices(gmx_domdec_t*, int)+libgromacs_mpi.so.9.0.00.060.01
Loop 3568 - partition.cpp:515-540 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3569 - partition.cpp:529-540 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3570 - hashedmap.h:167-167 - libgromacs_mpi.so.9.0.00.030.00
gmx::setupStepWorkload(int, gmx::ArrayRef, long, gmx::DomainLifetimeWorkload const&, gmx::SimulationWorkload const&)libgromacs_mpi.so.9.0.00.030.00
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.030.00
mdoutf_get_tng_lambda_output_interval(gmx_mdoutf*)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
.omp_outlined..37libgromacs_mpi.so.9.0.00.030.00
reset_enerdata(gmx_enerdata_t*)libgromacs_mpi.so.9.0.00.030.00
float gmx::GammaDistribution::operator() >(gmx::ThreeFry2x64<64u>&, gmx::GammaDistribution::param_type const&)libgromacs_mpi.so.9.0.00.030.00
update_tcouple(long, t_inputrec const*, t_state*, gmx_ekindata_t*, t_extmass const*, int, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.030.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.9.0.00.030.00
Loop 14192 - new_allocator.h:111-162 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 14207 - calc_verletbuf.cpp:167-500 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 14208 - calc_verletbuf.cpp:167-500 - libgromacs_mpi.so.9.0.00.030.00
MPI_Waitalllibmpi.so.12.0.00.030.00
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.030.00
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)libgromacs_mpi.so.9.0.00.030.00
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.9.0.00.030.00
Loop 3351 - localtopology.cpp:323-577 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3352 - hashedmap.h:277-282 - 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.9.0.00.030.00
__kmpc_for_static_init_8libomp.so0.030.00
dd_cycles_add(gmx_domdec_t const*, float, int)libgromacs_mpi.so.9.0.00.030.00
MPIU_Selection_find_entrylibmpi.so.12.0.00.030.00
__kmp_push_current_task_to_threadlibomp.so0.030.00
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.030.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0x69eab0+libgromacs_mpi.so.9.0.00.030.00
Loop 1566 - domdec_constraints.cpp:206-457 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1567 - domdec_constraints.cpp:206-252 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1571 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1572 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.030.00
__kmp_fork_calllibomp.so0.030.00
__kmp_get_global_thread_id_reglibomp.so0.030.00
MPIDI_GPU_request_freelibmpi.so.12.0.00.030.00
MPIDI_GPU_request_completelibmpi.so.12.0.00.030.00
MPI_Recvlibmpi.so.12.0.00.030.00
MPI_Isendlibmpi.so.12.0.00.030.00
__kmpc_masterlibomp.so0.030.00
MPI_T_category_get_pvarslibmpi.so.12.0.00.030.00
gmx::InMemoryDeserializer::doInt(int*)libgromacs_mpi.so.9.0.00.030.00
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