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Profiling node ins01.benchmarkcenter.megware.com - process 14433 - thread 14433

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.9.0.037.174.90
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+35.814.72
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.032.974.35
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.01.440.19
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.360.18
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.040.00
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.011.251.48
f64xsubf128libm.so.610.041.32
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.09.091.20
erfcflibm.so.67.240.95
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.9.0.06.560.86
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+6.330.83
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.05.800.76
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.450.06
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.080.01
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.580.34
MPIDI_SHMGR_Gatherlibmpi.so.12.0.02.500.33
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.9.0.02.390.31
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+2.390.31
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.02.390.31
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.670.22
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.800.10
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.800.10
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.800.10
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.800.10
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.800.10
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.800.10
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.800.10
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.760.10
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.760.10
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.300.04
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.230.03
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.150.02
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.080.01
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.040.00
MPID_Progress_waitlibmpi.so.12.0.01.210.16
explibm.so.61.140.15
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.9.0.00.910.12
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.870.11
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.040.00
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.570.07
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.570.07
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.570.07
impi_shm_heap_progresslibmpi.so.12.0.00.450.06
.omp_outlined..28+libgromacs_mpi.so.9.0.00.420.05
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.420.05
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.420.05
MPIDI_SHMI_progresslibmpi.so.12.0.00.420.05
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.340.04
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.300.04
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.300.04
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.230.03
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.230.03
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.230.03
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.230.03
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
unknown_functionlibgromacs_mpi.so.9.0.00.230.03
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.190.02
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
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.150.02
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.150.02
.omp_outlined..37+libgromacs_mpi.so.9.0.00.150.02
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.110.01
Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.00.040.00
.plt.sec@startlibm.so.60.150.02
.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
MPID_Progress_completion_count_getlibmpi.so.12.0.00.110.01
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.9.0.00.110.01
Loop 3317 - localtopology.cpp:104-701 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3318 - stl_algo.h:568-573 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.#0xb09d40libgromacs_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
.omp_outlined..65+libgromacs_mpi.so.9.0.00.080.01
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.080.01
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.9.0.00.080.01
__memset_avx512_unaligned_ermslibc.so.60.080.01
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.9.0.00.080.01
Loop 3482 - hashedmap.h:292-293 - 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.9.0.00.080.01
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
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.080.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.080.01
__kmp_fork_calllibomp.so0.080.01
MPI_T_category_get_pvarslibmpi.so.12.0.00.080.01
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.9.0.00.040.00
pme_receive_force_ener(t_forcerec*, t_commrec const*, gmx::ForceWithVirial*, gmx_enerdata_t*, bool, bool, gmx_wallcycle*)libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..4+libgromacs_mpi.so.9.0.00.040.00
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
gmx::constrain_coordinates(gmx::Constraints*, bool, bool, long, t_state*, gmx::ArrayRefWithPadding >, float*, bool, float (*) [3])libgromacs_mpi.so.9.0.00.040.00
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.040.00
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.040.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.9.0.00.040.00
Loop 14192 - new_allocator.h:111-162 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14193 - calc_verletbuf.cpp:167-548 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14195 - hashtable.h:1840-1843 - libgromacs_mpi.so.9.0.00.040.00
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.040.00
MPIR_Wait_impllibmpi.so.12.0.00.040.00
MPI_Waitalllibmpi.so.12.0.00.040.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.040.00
gmx::ThreadForceBuffer::clearForcesAndEnergies()+libgromacs_mpi.so.9.0.00.040.00
Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..17+libgromacs_mpi.so.9.0.00.040.00
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.040.00
I_MPI_memcpy_sselibmpi.so.12.0.00.040.00
make_dd_indices(gmx_domdec_t*, int)libgromacs_mpi.so.9.0.00.040.00
gmx::mdAlgorithmsSetupAtomData(t_commrec const*, t_inputrec const&, gmx_mtop_t const&, gmx_localtop_t*, t_forcerec*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx::Constraints*, gmx::VirtualSitesHandler*, gmx_shellfc_t*)libgromacs_mpi.so.9.0.00.040.00
walk_out(int, int, int, int, int, gmx::ArrayRef, gmx::ArrayRef, gmx::ListOfLists const&, gmx_ga2la_t const&, bool, gmx_domdec_constraints_t*, gmx_domdec_specat_comm_t*, InteractionList*, std::vector >*)libgromacs_mpi.so.9.0.00.040.00
nonbonded_verlet_t::convertCoordinates(gmx::AtomLocality, gmx::ArrayRef const>)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
Loop 1800 - grid.cpp:330-408 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1801 - grid.cpp:386-388 - libgromacs_mpi.so.9.0.00.040.00
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.040.00
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1795 - grid.cpp:1070-1089 - 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 1790 - grid.cpp:923-925 - 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
__kmp_serialized_parallellibomp.so0.040.00
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.#0x69eab0libgromacs_mpi.so.9.0.00.040.00
nbnxn_atomdata_copy_shiftvec(bool, gmx::ArrayRef >, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.040.00
MPIDI_GPU_request_freelibmpi.so.12.0.00.040.00
MPIDI_coll_invokelibmpi.so.12.0.00.040.00
MPI_Isendlibmpi.so.12.0.00.040.00
__kmpc_end_masterlibomp.so0.040.00
__kmpc_push_num_threadslibomp.so0.040.00
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.040.00
atanflibm.so.60.040.00
strcmpld-linux-x86-64.so.20.040.00
_dl_runtime_resolve_xsavecld-linux-x86-64.so.20.040.00
_dl_fixupld-linux-x86-64.so.20.040.00
do_lookup_xld-linux-x86-64.so.20.040.00
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