options

Profiling node ins01.benchmarkcenter.megware.com - process 21218 - thread 21218

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.9.0.044.127.48
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+42.977.28
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.041.266.99
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.390.24
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.320.05
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.010.091.71
f64xsubf128libm.so.67.791.32
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+7.551.28
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.07.231.22
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.9.0.00.120.02
erfcflibm.so.66.221.05
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.06.101.03
MPIDI_SHMGR_Gatherlibmpi.so.12.0.01.950.33
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.800.31
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.030.17
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.030.17
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.030.17
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.030.17
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.030.17
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.030.17
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.030.17
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.770.13
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.770.13
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.320.05
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.320.05
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.120.02
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.180.03
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 1770 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1771 - pairlist.cpp:2868-3308 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1772 - pairlist.cpp:2883-2886 - libgromacs_mpi.so.9.0.00.030.00
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.9.0.00.060.01
Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.030.00
Loop 1776 - pairlist.cpp:2092-2096 - libgromacs_mpi.so.9.0.00.030.00
Loop 1779 - stl_algobase.h:911-912 - 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.9.0.01.740.29
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.740.29
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.740.29
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.01.710.29
MPID_Progress_waitlibmpi.so.12.0.01.360.23
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.9.0.01.210.20
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.01.090.18
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.090.01
explibm.so.61.210.20
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.860.14
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.800.13
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.800.13
impi_shm_heap_progresslibmpi.so.12.0.00.590.10
MPIDI_SHMI_progresslibmpi.so.12.0.00.500.08
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.470.08
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.470.08
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.470.08
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.470.08
.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
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.290.05
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.290.05
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.290.05
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.290.05
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.290.05
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.180.03
unknown_functionlibgromacs_mpi.so.9.0.00.270.04
MPID_Progress_completion_count_getlibmpi.so.12.0.00.210.03
.omp_outlined..4+libgromacs_mpi.so.9.0.00.180.03
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.180.03
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.180.03
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.150.02
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.150.02
.omp_outlined..65+libgromacs_mpi.so.9.0.00.120.02
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.090.01
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.9.0.00.120.02
Loop 14192 - new_allocator.h:111-162 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 14207 - calc_verletbuf.cpp:167-500 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 14208 - calc_verletbuf.cpp:167-500 - libgromacs_mpi.so.9.0.00.060.01
__memset_avx512_unaligned_ermslibc.so.60.120.02
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.120.02
__kmp_fork_calllibomp.so0.120.02
.omp_outlined.+libgromacs_mpi.so.9.0.00.120.02
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.120.02
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.120.02
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.120.02
I_MPI_memcpy_sselibmpi.so.12.0.00.090.01
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.090.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.090.01
.plt.sec@startlibm.so.60.090.01
gmx::LegacySimulator::do_md()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
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
MPID_Progress_completion_count_incrlibmpi.so.12.0.00.060.01
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)libgromacs_mpi.so.9.0.00.060.01
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.060.01
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 3256 - hashedmap.h:277-282 - libgromacs_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 3224 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.030.00
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.030.00
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
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.060.01
Loop 1788 - grid.cpp:532-539 - libgromacs_mpi.so.9.0.00.030.00
Loop 1790 - grid.cpp:923-925 - libgromacs_mpi.so.9.0.00.030.00
MPIDI_GPU_request_freelibmpi.so.12.0.00.060.01
MPI_Isendlibmpi.so.12.0.00.060.01
do_ilists(gmx::ISerializer*, std::array*, int)libgromacs_mpi.so.9.0.00.030.00
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.9.0.00.030.00
std::_Function_handler, bool, bool, int, bool, int, float, bool, _IO_FILE*, long const&, bool const&, gmx_walltime_accounting*)::$_0>::_M_invoke(std...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
add_binr(t_bin*, int, float const*)libgromacs_mpi.so.9.0.00.030.00
compute_globals(gmx_global_stat*, t_commrec*, t_inputrec const*, t_forcerec*, gmx_ekindata_t*, gmx::ArrayRef const>, gmx::ArrayRef const>, float const (*) [3], t_mdatoms const*, t_nrnb*, t_vcm*, gmx_wallcycle...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::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
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.030.00
.omp_outlined..37libgromacs_mpi.so.9.0.00.030.00
CpuPpLongRangeNonbondeds::calculate(gmx_pme_t*, t_commrec const*, gmx::ArrayRef const>, gmx::ForceWithVirial*, gmx_enerdata_t*, float const (*) [3], gmx::ArrayRef, gmx::ArrayRef const>, gmx::Step...libgromacs_mpi.so.9.0.00.030.00
update_pcouple_after_coordinates(_IO_FILE*, long, PressureCouplingOptions const&, long, float, int const (*) [3], float const (*) [3], float, int, gmx::ArrayRef, float const (*) [3], float const (*) [3], float const (*) [3], gmx::Mult...libgromacs_mpi.so.9.0.00.030.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.030.00
set_pbc_dd(t_pbc*, PbcType, int const*, bool, float const (*) [3])libgromacs_mpi.so.9.0.00.030.00
MPIDU_Init_shm_initlibmpi.so.12.0.00.030.00
make_dd_indices(gmx_domdec_t*, int)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
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
__GI___libc_freelibc.so.60.030.00
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
Loop 1797 - grid.cpp:416-421 - 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
.omp_outlined.#0xbe5d40+libgromacs_mpi.so.9.0.00.030.00
Loop 1417 - listed_forces.cpp:388-451 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1418 - utilities.h:56-57 - libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0xb45160libgromacs_mpi.so.9.0.00.030.00
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.030.00
MPIDIG_send_long_req_target_msg_cblibmpi.so.12.0.00.030.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.030.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0x69eab0libgromacs_mpi.so.9.0.00.030.00
__kmp_push_num_threadslibomp.so0.030.00
MPIDI_GPU_request_completelibmpi.so.12.0.00.030.00
MPI_Recvlibmpi.so.12.0.00.030.00
__kmpc_end_serialized_parallellibomp.so0.030.00
MPI_T_category_get_pvarslibmpi.so.12.0.00.030.00
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.030.00
__GI_getenvlibc.so.60.030.00
gmx_omp_get_thread_num()libgromacs_mpi.so.9.0.00.030.00
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