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Profiling node ins01.benchmarkcenter.megware.com - process 21191 - thread 21191

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.9.0.042.137.16
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+40.606.90
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.037.286.33
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.740.30
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.01.530.26
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.060.01
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.09.501.61
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.9.0.07.971.35
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+7.831.33
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.07.031.20
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.470.08
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.260.05
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.060.01
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.07.681.31
f64xsubf128libm.so.67.531.28
erfcflibm.so.65.530.94
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.180.54
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.500.43
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.770.30
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.120.19
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.120.19
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.120.19
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.120.19
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.120.19
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.120.19
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.120.19
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.060.18
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.060.18
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.500.08
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.320.05
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.120.02
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.120.02
Loop 1749 - pairlist.cpp:1279-1282 - libgromacs_mpi.so.9.0.00.030.00
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1769 - pairlist.cpp:282-286 - 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.9.0.01.590.27
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.530.26
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.530.26
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.9.0.01.240.21
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.940.16
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.290.05
MPID_Progress_waitlibmpi.so.12.0.01.090.19
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.910.16
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.910.16
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.910.16
explibm.so.60.850.15
impi_shm_heap_progresslibmpi.so.12.0.00.650.11
MPIDI_SHMI_progresslibmpi.so.12.0.00.650.11
.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
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.470.08
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.320.05
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.410.07
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.410.07
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.410.07
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.410.07
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.350.06
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.350.06
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.350.06
Loop 2987 - domdec.cpp:297-302 - libgromacs_mpi.so.9.0.00.240.04
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.120.02
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.260.05
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.240.04
MPID_Progress_completion_count_getlibmpi.so.12.0.00.240.04
unknown_functionlibgromacs_mpi.so.9.0.00.240.04
__memset_avx512_unaligned_ermslibc.so.60.210.04
.omp_outlined..4+libgromacs_mpi.so.9.0.00.150.03
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.150.03
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.150.03
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.120.02
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.9.0.00.120.02
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.120.02
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.9.0.00.090.01
Loop 3482 - hashedmap.h:292-293 - 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::ListOfLists+libgromacs_mpi.so.9.0.00.090.01
Loop 3325 - localtopology.cpp:738-788 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.030.00
MPIDIG_send_origin_cblibmpi.so.12.0.00.090.01
.omp_outlined.+libgromacs_mpi.so.9.0.00.090.01
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.030.00
gmx::LegacySimulator::do_md()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
add_binr(t_bin*, int, float const*)libgromacs_mpi.so.9.0.00.060.01
.omp_outlined..37+libgromacs_mpi.so.9.0.00.060.01
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.030.00
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.030.00
__memcpy_avx512_unaligned_ermslibc.so.60.060.01
MPI_Waitalllibmpi.so.12.0.00.060.01
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.9.0.00.060.01
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.060.01
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.060.01
.omp_outlined.#0x69eab0+libgromacs_mpi.so.9.0.00.060.01
Loop 1566 - domdec_constraints.cpp:206-457 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 1567 - domdec_constraints.cpp:206-252 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 1571 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 1572 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.060.01
MPI_Isendlibmpi.so.12.0.00.060.01
.plt.sec@startlibm.so.60.060.01
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.9.0.00.030.00
dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*)libgromacs_mpi.so.9.0.00.030.00
.omp_outlined..65+libgromacs_mpi.so.9.0.00.030.00
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.030.00
global_stat(gmx_global_stat const&, t_commrec const*, gmx_enerdata_t*, float (*) [3], float (*) [3], t_inputrec const&, gmx_ekindata_t*, t_vcm*, gmx::ArrayRef, bool, int, long, gmx::ObservablesReducer*)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
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
gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*)+libgromacs_mpi.so.9.0.00.030.00
Loop 14351 - constraintrange.cpp:79-152 - libgromacs_mpi.so.9.0.00.030.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)libgromacs_mpi.so.9.0.00.030.00
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.030.00
wallcycleBarrier(gmx_wallcycle*)libgromacs_mpi.so.9.0.00.030.00
v_q_ewald_lr(double, double)libgromacs_mpi.so.9.0.00.030.00
gmx::ThreadForceBuffer::processMask()libgromacs_mpi.so.9.0.00.030.00
inflate_fastlibmpi.so.12.0.00.030.00
I_MPI_memcpy_sselibmpi.so.12.0.00.030.00
nral_rt(int)libgromacs_mpi.so.9.0.00.030.00
make_dd_indices(gmx_domdec_t*, int)libgromacs_mpi.so.9.0.00.030.00
void std::vector >::_M_range_insert >(__gnu_cxx::__normal_iterator > >, gmx::ArrayRefIter, gmx::ArrayRefIter, std::forward_iterator_tag)libgromacs_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
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)libgromacs_mpi.so.9.0.00.030.00
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.030.00
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.00.030.00
dd_sendrecv2_rvec(gmx_domdec_t const*, int, float (*) [3], int, float (*) [3], int, float (*) [3], int, float (*) [3], int)libgromacs_mpi.so.9.0.00.030.00
dd_force_flop_start(gmx_domdec_t*, t_nrnb*)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.9.0.00.030.00
Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0xace4c0libgromacs_mpi.so.9.0.00.030.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.030.00
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.030.00
nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.030.00
__kmp_join_calllibomp.so0.030.00
MPIDI_GPU_request_freelibmpi.so.12.0.00.030.00
__kmpc_masterlibomp.so0.030.00
__kmpc_global_thread_numlibomp.so0.030.00
__atan2f_finitelibm.so.60.030.00
__tls_get_addrld-linux-x86-64.so.20.030.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.030.00
do_lookup_xld-linux-x86-64.so.20.030.00
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