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Profiling node ins01.benchmarkcenter.megware.com - process 14229 - thread 14229

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.9.0.033.814.53
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+32.354.33
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.030.304.06
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.340.18
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.670.09
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.040.01
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.012.611.69
f64xsubf128libm.so.610.041.35
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.09.141.23
erfcflibm.so.67.200.97
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.9.0.06.120.82
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+5.970.80
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.05.520.74
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.260.04
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.190.03
MPIDI_SHMGR_Gatherlibmpi.so.12.0.04.960.67
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.280.31
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.9.0.01.940.26
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.870.25
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.870.25
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.720.23
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.780.11
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.780.11
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.780.11
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.780.11
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.780.11
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.780.11
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.780.11
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.670.09
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.670.09
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.300.04
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.220.03
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.110.02
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.040.01
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.040.01
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.040.01
Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.00.040.01
MPID_Progress_waitlibmpi.so.12.0.01.230.17
explibm.so.60.930.13
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+0.670.09
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.670.09
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.9.0.00.670.09
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.630.09
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.040.01
.omp_outlined..28+libgromacs_mpi.so.9.0.00.600.08
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.600.08
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.600.08
MPIDI_SHMI_progresslibmpi.so.12.0.00.600.08
impi_shm_heap_progresslibmpi.so.12.0.00.490.07
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.450.06
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.370.05
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.370.05
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.370.05
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.410.06
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.340.05
unknown_functionlibgromacs_mpi.so.9.0.00.300.04
.omp_outlined..37+libgromacs_mpi.so.9.0.00.220.03
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.150.02
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.9.0.00.220.03
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
.plt.sec@startlibm.so.60.220.03
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
.omp_outlined.+libgromacs_mpi.so.9.0.00.150.02
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.110.02
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.110.02
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.110.02
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.9.0.00.110.02
.omp_outlined..70+libgromacs_mpi.so.9.0.00.110.02
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.070.01
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.040.01
.omp_outlined..4+libgromacs_mpi.so.9.0.00.110.02
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.110.02
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.110.02
MPID_Progress_completion_count_getlibmpi.so.12.0.00.110.02
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.110.02
.omp_outlined.#0x6c2070+libgromacs_mpi.so.9.0.00.110.02
Loop 1546 - partition.cpp:1436-2053 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 1547 - partition.cpp:1436-2050 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 1561 - partition.cpp:1680-1685 - libgromacs_mpi.so.9.0.00.040.01
std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayR...+libgromacs_mpi.so.9.0.00.070.01
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.040.01
.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
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.9.0.00.070.01
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.070.01
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.070.01
__memset_avx512_unaligned_ermslibc.so.60.070.01
I_MPI_memcpy_sselibmpi.so.12.0.00.070.01
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)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.9.0.00.070.01
Loop 3325 - localtopology.cpp:738-788 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.01
MPI_T_category_get_pvarslibmpi.so.12.0.00.070.01
__acosf_finitelibm.so.60.070.01
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.040.01
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.040.01
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.040.01
gmx_pme_send_coeffs_coords(t_forcerec*, t_commrec const*, unsigned int, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, float const (*) ...libgromacs_mpi.so.9.0.00.040.01
calc_ewaldcoeff_q(float, float)libgromacs_mpi.so.9.0.00.040.01
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.9.0.00.040.01
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.040.01
void do_dih_fup<(BondedKernelFlavor)2>(int, int, int, int, float, float*, float*, float*, float*, float*, float (*) [4], float (*) [3], t_pbc const*, float const (*) [3], int, int, int)libgromacs_mpi.so.9.0.00.040.01
std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, ...+libgromacs_mpi.so.9.0.00.040.01
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.040.01
.omp_outlined..73+libgromacs_mpi.so.9.0.00.040.01
Loop 15303 - sim_util.cpp:151-151 - libgromacs_mpi.so.9.0.00.040.01
pme_receive_force_ener(t_forcerec*, t_commrec const*, gmx::ForceWithVirial*, gmx_enerdata_t*, bool, bool, gmx_wallcycle*)libgromacs_mpi.so.9.0.00.040.01
gmx::set_lincs(InteractionDefinitions const&, int, gmx::ArrayRef, float, bool, t_commrec const*, gmx::Lincs*)libgromacs_mpi.so.9.0.00.040.01
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.040.01
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.040.01
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)libgromacs_mpi.so.9.0.00.040.01
_dl_addrlibc.so.60.040.01
MPI_Waitalllibmpi.so.12.0.00.040.01
MPIR_Sendrecv_impllibmpi.so.12.0.00.040.01
MPIDU_Init_shm_barrierlibmpi.so.12.0.00.040.01
inflate_fastlibmpi.so.12.0.00.040.01
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.9.0.00.040.01
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.9.0.00.040.01
Loop 3351 - localtopology.cpp:323-577 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 3352 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.01
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.040.01
Loop 3257 - vector.tcc:617-680 - libgromacs_mpi.so.9.0.00.040.01
void ddSendrecv >(gmx_domdec_t const*, int, int, gmx::ArrayRef >, gmx::ArrayRef >)libgromacs_mpi.so.9.0.00.040.01
__kmpc_for_static_init_4libomp.so0.040.01
dd_natoms_mdatoms(gmx_domdec_t const&)libgromacs_mpi.so.9.0.00.040.01
Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.040.01
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)libgromacs_mpi.so.9.0.00.040.01
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.040.01
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.040.01
MPIDIG_progress_compl_listlibmpi.so.12.0.00.040.01
__kmp_fork_calllibomp.so0.040.01
__kmp_get_global_thread_id_reglibomp.so0.040.01
MPI_Sendlibmpi.so.12.0.00.040.01
MPI_Recvlibmpi.so.12.0.00.040.01
MPI_Isendlibmpi.so.12.0.00.040.01
MPI_Irecvlibmpi.so.12.0.00.040.01
__kmpc_end_serialized_parallellibomp.so0.040.01
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.040.01
operator new(unsigned long)libstdc++.so.6.0.290.040.01
do_lookup_xld-linux-x86-64.so.20.040.01
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