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Profiling node ins01.benchmarkcenter.megware.com - process 14228 - thread 14228

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.9.0.035.164.71
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+33.934.55
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.030.284.06
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.02.160.29
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.080.14
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.260.04
Loop 835 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.00.110.01
Loop 836 - simd_kernel.h:510-513 - libgromacs_mpi.so.9.0.00.040.00
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.011.191.50
f64xsubf128libm.so.69.321.25
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.08.801.18
erfcflibm.so.67.350.99
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.9.0.06.520.88
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+6.110.82
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.05.480.74
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.370.05
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.190.02
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.070.01
MPIDI_SHMGR_Gatherlibmpi.so.12.0.04.770.64
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.9.0.02.680.36
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+2.610.35
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.02.610.35
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.01.790.24
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.600.22
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.010.13
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.010.13
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.010.13
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.010.13
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.010.13
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.010.13
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.010.13
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.010.13
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.010.13
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.410.05
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.9.0.00.260.03
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.040.00
explibm.so.61.530.20
MPID_Progress_waitlibmpi.so.12.0.01.040.14
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.710.09
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.630.08
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.630.08
impi_shm_heap_progresslibmpi.so.12.0.00.670.09
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.9.0.00.630.08
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.600.08
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.040.00
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.520.07
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.480.06
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+0.300.04
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.300.04
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.300.04
.omp_outlined..28+libgromacs_mpi.so.9.0.00.410.05
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.410.05
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.410.05
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.340.04
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
MPIDI_SHMI_progresslibmpi.so.12.0.00.340.04
I_MPI_memcpy_sselibmpi.so.12.0.00.260.03
MPID_Progress_completion_count_getlibmpi.so.12.0.00.220.03
.omp_outlined..37+libgromacs_mpi.so.9.0.00.190.02
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.110.01
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.070.01
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.190.02
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.150.02
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.190.02
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.150.02
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.150.02
__memset_avx512_unaligned_ermslibc.so.60.150.02
MPI_Waitalllibmpi.so.12.0.00.150.02
MPIDIG_send_origin_cblibmpi.so.12.0.00.150.02
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.110.01
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.9.0.00.110.01
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.110.01
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 3235 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.070.01
Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.00.040.00
unknown_functionlibgromacs_mpi.so.9.0.00.110.01
.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::ThreadForceBuffer::clearForcesAndEnergies()+libgromacs_mpi.so.9.0.00.070.01
Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.00.070.01
void std::vector >::_M_range_insert >(__gnu_cxx::__normal_iterator > >, gmx::ArrayRefIter, gmx::ArrayRefIter, std::forward_iterator_tag)libgromacs_mpi.so.9.0.00.070.01
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.9.0.00.070.01
Loop 3351 - localtopology.cpp:323-577 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3353 - localtopology.cpp:506-531 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3354 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.00
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
__kmp_serialized_parallellibomp.so0.070.01
.omp_outlined.+libgromacs_mpi.so.9.0.00.070.01
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.070.01
MPIDI_GPU_request_completelibmpi.so.12.0.00.070.01
MPI_T_category_get_pvarslibmpi.so.12.0.00.070.01
atanflibm.so.60.070.01
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.040.00
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..70+libgromacs_mpi.so.9.0.00.040.00
Loop 15415 - update.cpp:498-501 - 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
gmx::makeMDAtoms(_IO_FILE*, gmx_mtop_t const&, t_inputrec const&, bool)libgromacs_mpi.so.9.0.00.040.00
gmx::Constraints::Impl::apply(bool, bool, long, int, float, gmx::ArrayRefWithPadding >, gmx::ArrayRefWithPadding >, gmx::ArrayRef >, float const (*) [3], float, float*, gmx::ArrayRefWi...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.9.0.00.040.00
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.040.00
__memcpy_avx512_unaligned_ermslibc.so.60.040.00
_dl_addrlibc.so.60.040.00
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.040.00
MPID_Progress_idle_timer_startlibmpi.so.12.0.00.040.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.040.00
__kmp_invoke_microtasklibomp.so0.040.00
.omp_outlined..17+libgromacs_mpi.so.9.0.00.040.00
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.040.00
t_state::changeNumAtoms(int)libgromacs_mpi.so.9.0.00.040.00
__GI___sched_setaffinity_newlibc.so.60.040.00
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.9.0.00.040.00
void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfLists+libgromacs_mpi.so.9.0.00.040.00
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
__kmpc_for_static_init_4libomp.so0.040.00
__kmp_pop_current_task_from_threadlibomp.so0.040.00
clearForceBuffer(nbnxn_atomdata_t*, int)libgromacs_mpi.so.9.0.00.040.00
Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.040.00
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
MPIDIG_send_long_req_target_msg_cblibmpi.so.12.0.00.040.00
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.#0x69eab0+libgromacs_mpi.so.9.0.00.040.00
Loop 1566 - domdec_constraints.cpp:206-457 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1567 - domdec_constraints.cpp:206-252 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1571 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1572 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.#0x66eb40libgromacs_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.9.0.00.040.00
__kmp_push_num_threadslibomp.so0.040.00
MPI_Recvlibmpi.so.12.0.00.040.00
MPI_Irecvlibmpi.so.12.0.00.040.00
__kmpc_end_masterlibomp.so0.040.00
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.040.00
__tls_get_addrld-linux-x86-64.so.20.040.00
do_lookup_xld-linux-x86-64.so.20.040.00
.plt.sec@startlibm.so.60.040.00
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