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Profiling node ins01.benchmarkcenter.megware.com - process 14283 - thread 14283

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.9.0.034.744.66
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+33.514.50
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.031.614.24
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.150.15
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.710.09
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.040.00
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.011.361.52
f64xsubf128libm.so.69.941.33
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.08.711.17
erfcflibm.so.67.110.95
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.9.0.06.330.85
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+6.140.82
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.05.730.77
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.370.05
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.040.00
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.870.52
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.790.37
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.9.0.01.970.26
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.970.26
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.970.26
explibm.so.61.820.24
MPID_Progress_waitlibmpi.so.12.0.01.750.23
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.600.21
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.560.07
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.560.07
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.560.07
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.560.07
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.560.07
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.560.07
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.560.07
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.450.06
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.450.06
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.190.02
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.190.02
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.070.01
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.040.00
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.040.00
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.040.00
impi_shm_heap_progresslibmpi.so.12.0.00.930.12
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.780.10
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.780.10
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.780.10
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.9.0.00.710.09
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.630.08
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.070.01
MPIDI_SHMI_progresslibmpi.so.12.0.00.480.06
MPID_Progress_completion_count_getlibmpi.so.12.0.00.450.06
.omp_outlined..28+libgromacs_mpi.so.9.0.00.450.06
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.450.06
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.450.06
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.410.05
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.410.05
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.410.05
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.410.05
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.300.04
Loop 2994 - domdec.cpp:426-435 - libgromacs_mpi.so.9.0.00.110.01
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.300.04
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.220.03
MPI_Waitalllibmpi.so.12.0.00.190.02
.omp_outlined..4+libgromacs_mpi.so.9.0.00.150.02
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.150.02
.plt.sec@startlibm.so.60.150.02
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.9.0.00.110.01
I_MPI_memcpy_sselibmpi.so.12.0.00.110.01
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.9.0.00.110.01
Loop 3482 - hashedmap.h:292-293 - libgromacs_mpi.so.9.0.00.070.01
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.9.0.00.110.01
Loop 3325 - localtopology.cpp:738-788 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.110.01
.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
MPI_T_category_get_pvarslibmpi.so.12.0.00.110.01
.omp_outlined..22libgromacs_mpi.so.9.0.00.070.01
__memset_avx512_unaligned_ermslibc.so.60.070.01
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.070.01
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 2987 - domdec.cpp:297-302 - libgromacs_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
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.070.01
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.070.01
MPIDI_GPU_request_completelibmpi.so.12.0.00.070.01
MPI_Irecvlibmpi.so.12.0.00.070.01
__kmpc_end_serialized_parallellibomp.so0.070.01
unknown_functionlibgromacs_mpi.so.9.0.00.070.01
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
.omp_outlined..70+libgromacs_mpi.so.9.0.00.040.00
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef, t_state*, gmx_wallcycle*, bool)libgromacs_mpi.so.9.0.00.040.00
postProcessForceWithShiftForces(t_nrnb*, gmx_wallcycle*, float const (*) [3], gmx::ArrayRef const>, gmx::ForceOutputs*, float (*) [3], t_mdatoms const&, t_forcerec const&, gmx::VirtualSitesHandler*, gmx::StepWorkload const&)libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..37libgromacs_mpi.so.9.0.00.040.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.9.0.00.040.00
Loop 14212 - calc_verletbuf.cpp:169-404 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14218 - calc_verletbuf.cpp:169-381 - libgromacs_mpi.so.9.0.00.040.00
MPID_Progress_completion_count_incrlibmpi.so.12.0.00.040.00
MPIDU_Init_shm_initlibmpi.so.12.0.00.040.00
gmx::ForceProviders::calculateForces(gmx::ForceProviderInput const&, gmx::ForceProviderOutput*) constlibgromacs_mpi.so.9.0.00.040.00
impi_malloclibmpi.so.12.0.00.040.00
gmx::ListOfLists::pushBack(gmx::ArrayRef)libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
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
__kmpc_for_static_init_4libomp.so0.040.00
gmx::CommandLineModuleManager::addModuleGroup(char const*)libgromacs_mpi.so.9.0.00.040.00
__GI___libc_freelibc.so.60.040.00
__GI___libc_malloclibc.so.60.040.00
__kmp_push_current_task_to_threadlibomp.so0.040.00
__kmp_pop_current_task_from_threadlibomp.so0.040.00
reduce_energies_over_lists(nbnxn_atomdata_t const*, int, float*, float*)libgromacs_mpi.so.9.0.00.040.00
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.040.00
Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.00.040.00
MPIDIG_send_origin_cblibmpi.so.12.0.00.040.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.040.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.040.00
MPIDI_GPU_request_freelibmpi.so.12.0.00.040.00
MPIDI_coll_invokelibmpi.so.12.0.00.040.00
MPI_Isendlibmpi.so.12.0.00.040.00
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.040.00
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