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Profiling node ins01.benchmarkcenter.megware.com - process 14337 - thread 14337

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.9.0.035.454.69
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+34.094.51
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.032.464.30
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.020.14
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.530.07
Loop 835 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.00.080.01
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.011.071.46
f64xsubf128libm.so.69.601.27
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.08.771.16
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.9.0.07.330.97
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+7.260.96
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.06.840.90
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.300.04
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.110.01
erfcflibm.so.67.290.96
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.140.41
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.9.0.02.760.36
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+2.720.36
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.02.720.36
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.340.31
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.660.22
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.12
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.12
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.12
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.12
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.12
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.12
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.12
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.830.11
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.830.11
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.260.04
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.260.04
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.190.02
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.110.01
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.040.00
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.040.00
Loop 1776 - pairlist.cpp:2092-2096 - libgromacs_mpi.so.9.0.00.040.00
explibm.so.61.400.18
MPID_Progress_waitlibmpi.so.12.0.01.130.15
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.870.11
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.870.11
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.870.11
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.9.0.00.640.09
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.570.07
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.080.01
impi_shm_heap_progresslibmpi.so.12.0.00.640.08
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.530.07
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.530.07
.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
MPIDI_SHMI_progresslibmpi.so.12.0.00.450.06
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.380.05
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.380.05
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.380.05
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.380.05
.plt.sec@startlibm.so.60.260.04
__memset_avx512_unaligned_ermslibc.so.60.230.03
MPID_Progress_completion_count_getlibmpi.so.12.0.00.230.03
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.190.02
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.150.02
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.150.02
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
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.150.02
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..70+libgromacs_mpi.so.9.0.00.110.01
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.080.01
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..65+libgromacs_mpi.so.9.0.00.110.01
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.110.01
.omp_outlined..37+libgromacs_mpi.so.9.0.00.110.01
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.080.01
Loop 14922 - lincs.cpp:1205-1207 - libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
MPIDIG_send_origin_cblibmpi.so.12.0.00.110.01
unknown_functionlibgromacs_mpi.so.9.0.00.110.01
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.080.01
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.080.01
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.9.0.00.080.01
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.040.00
std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::Array...libgromacs_mpi.so.9.0.00.080.01
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.9.0.00.080.01
.omp_outlined..4+libgromacs_mpi.so.9.0.00.080.01
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.080.01
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.080.01
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.080.01
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.080.01
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.080.01
void ddSendrecv >(gmx_domdec_t const*, int, int, gmx::ArrayRef >, gmx::ArrayRef >)libgromacs_mpi.so.9.0.00.080.01
__kmp_serialized_parallellibomp.so0.080.01
__kmp_fork_calllibomp.so0.080.01
.omp_outlined.+libgromacs_mpi.so.9.0.00.080.01
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.080.01
__kmp_join_calllibomp.so0.080.01
__kmpc_end_serialized_parallellibomp.so0.080.01
MPI_T_category_get_pvarslibmpi.so.12.0.00.080.01
_dl_fixupld-linux-x86-64.so.20.080.01
(anonymous namespace)::calc_one_bond(int, int, InteractionDefinitions const&, gmx::ArrayRef, int, WorkDivision const&, float const (*) [3], float (*) [4], float (*) [3], t_forcerec const*, t_pbc const*, gmx_grppairener_t*, t_nrnb*, gmx::ArrayRef...libgromacs_mpi.so.9.0.00.040.00
std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::Array...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
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.9.0.00.040.00
update_tcouple(long, t_inputrec const*, t_state*, gmx_ekindata_t*, t_extmass const*, int, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.040.00
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.040.00
MPI_Waitalllibmpi.so.12.0.00.040.00
gmx::ImdSession::updateEnergyRecordAndSendPositionsAndEnergies(bool, long, bool)libgromacs_mpi.so.9.0.00.040.00
MPIR_SUM_check_dtypelibmpi.so.12.0.00.040.00
make_dd_indices(gmx_domdec_t*, int)libgromacs_mpi.so.9.0.00.040.00
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.040.00
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.00
ddReopenBalanceRegionCpu(gmx_domdec_t const*)libgromacs_mpi.so.9.0.00.040.00
__GI___libc_freelibc.so.60.040.00
__GI___libc_malloclibc.so.60.040.00
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
.omp_outlined.#0xbe5d40+libgromacs_mpi.so.9.0.00.040.00
Loop 1417 - listed_forces.cpp:388-451 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1418 - utilities.h:56-57 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.040.00
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.040.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.040.00
MPID_Progress_endlibmpi.so.12.0.00.040.00
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.040.00
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