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Profiling node ins01.benchmarkcenter.megware.com - process 14410 - thread 14410

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.9.0.036.004.83
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+34.484.62
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.033.064.43
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.890.12
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.480.06
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.040.00
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.012.261.64
f64xsubf128libm.so.69.321.25
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.08.951.20
erfcflibm.so.67.421.00
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.9.0.05.630.76
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+5.440.73
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.05.180.70
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.260.03
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.620.48
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.460.33
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.9.0.01.980.26
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.980.26
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.980.26
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.530.20
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.710.09
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.710.09
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.370.05
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.260.03
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+0.220.03
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.110.01
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 1770 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1771 - pairlist.cpp:2868-3308 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1772 - pairlist.cpp:2883-2886 - libgromacs_mpi.so.9.0.00.040.00
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.040.00
Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.040.00
Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.00.040.00
MPID_Progress_waitlibmpi.so.12.0.01.380.18
explibm.so.61.340.18
impi_shm_heap_progresslibmpi.so.12.0.00.890.12
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.860.11
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.710.09
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.820.11
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.750.10
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.750.10
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.9.0.00.750.10
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.670.09
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.070.01
MPIDI_SHMI_progresslibmpi.so.12.0.00.630.08
unknown_functionlibgromacs_mpi.so.9.0.00.560.07
.omp_outlined..28+libgromacs_mpi.so.9.0.00.340.04
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.340.04
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.340.04
.plt.sec@startlibm.so.60.260.03
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.9.0.00.220.03
Loop 3482 - hashedmap.h:292-293 - libgromacs_mpi.so.9.0.00.110.01
Loop 3501 - stl_algobase.h:383-385 - libgromacs_mpi.so.9.0.00.040.00
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.220.03
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.190.02
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.190.02
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.190.02
.omp_outlined..70+libgromacs_mpi.so.9.0.00.190.02
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.150.02
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.040.00
MPID_Progress_completion_count_getlibmpi.so.12.0.00.190.02
MPI_Isendlibmpi.so.12.0.00.190.02
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.150.02
.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..4+libgromacs_mpi.so.9.0.00.110.01
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.110.01
MPI_Waitalllibmpi.so.12.0.00.110.01
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.110.01
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.110.01
MPIR_Sendrecv_impllibmpi.so.12.0.00.070.01
void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfListslibgromacs_mpi.so.9.0.00.070.01
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.070.01
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.070.01
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.070.01
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 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.070.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.070.01
MPIDIG_progress_compl_listlibmpi.so.12.0.00.070.01
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.070.01
MPI_T_category_get_pvarslibmpi.so.12.0.00.070.01
gmx::CpuInfo::detect()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
reset_enerdata(gmx_enerdata_t*)libgromacs_mpi.so.9.0.00.040.00
gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*)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
__memset_avx512_unaligned_ermslibc.so.60.040.00
MPIDU_Init_shm_initlibmpi.so.12.0.00.040.00
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.9.0.00.040.00
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
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.00.040.00
__kmpc_for_static_init_4libomp.so0.040.00
dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints*, int, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.040.00
dd_move_x_constraints(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx::ArrayRef >, bool)libgromacs_mpi.so.9.0.00.040.00
Nbnxm::Grid::calcColumnIndices(Nbnxm::Grid::Dimensions const&, gmx::UpdateGroupsCog const*, gmx::Range, gmx::ArrayRef const>, int, int const*, int, int, gmx::ArrayRef, gmx::ArrayRef)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.9.0.00.040.00
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
MPIDI_GPU_request_freelibmpi.so.12.0.00.040.00
MPI_Irecvlibmpi.so.12.0.00.040.00
gmx::InMemoryDeserializer::doUChar(unsigned char*)libgromacs_mpi.so.9.0.00.040.00
do_lookup_xld-linux-x86-64.so.20.040.00
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