options

Profiling node ins01.benchmarkcenter.megware.com - process 14261 - thread 14261

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.9.0.029.844.00
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+28.163.77
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.019.732.64
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.06.120.82
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.830.24
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.260.04
Loop 835 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.00.190.02
Loop 836 - simd_kernel.h:510-513 - libgromacs_mpi.so.9.0.00.040.00
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.010.931.46
f64xsubf128libm.so.69.661.30
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.09.031.21
erfcflibm.so.67.911.06
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.9.0.05.590.75
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+5.560.74
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.03.800.51
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.01.270.17
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.410.05
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.070.01
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.430.46
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.02.160.29
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+1.190.16
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+1.190.16
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.01.190.16
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+1.940.26
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.940.26
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.9.0.01.720.23
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.220.03
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.220.03
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.420.19
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+0.780.10
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.780.10
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.9.0.00.190.02
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.190.02
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.150.02
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.070.01
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.070.01
Loop 1744 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1747 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1748 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..37+libgromacs_mpi.so.9.0.01.340.18
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.780.10
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.340.04
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.300.04
Loop 14922 - lincs.cpp:1205-1207 - libgromacs_mpi.so.9.0.00.040.00
Loop 14914 - lincs.cpp:1265-1273 - libgromacs_mpi.so.9.0.00.040.00
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.9.0.01.310.17
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.300.04
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.150.02
explibm.so.61.230.16
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.01.160.15
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.860.11
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.860.11
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.780.10
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.780.10
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.780.10
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.9.0.00.780.10
Loop 16790 - bonded.cpp:1151-1185 - libgromacs_mpi.so.9.0.0+0.190.02
Loop 16791 - bonded.cpp:1157-1178 - libgromacs_mpi.so.9.0.00.190.02
MPID_Progress_waitlibmpi.so.12.0.00.750.10
impi_shm_heap_progresslibmpi.so.12.0.00.520.07
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.480.06
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.9.0.00.480.06
.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.12.0.00.410.05
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.370.05
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.300.04
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.300.04
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.300.04
MPIDIG_send_origin_cblibmpi.so.12.0.00.340.04
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.9.0.00.260.04
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.300.04
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.220.03
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.220.03
Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 3235 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.150.02
Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.00.070.01
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.9.0.00.260.04
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.9.0.00.260.04
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.260.04
atanflibm.so.60.220.03
__acosf_finitelibm.so.60.220.03
std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, g...+libgromacs_mpi.so.9.0.00.190.02
Loop 16908 - bonded.cpp:1913-2011 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 16909 - bonded.cpp:1913-2008 - libgromacs_mpi.so.9.0.00.150.02
__memset_avx512_unaligned_ermslibc.so.60.190.02
.plt.sec@startlibm.so.60.190.02
MPID_Progress_completion_count_getlibmpi.so.12.0.00.150.02
unknown_functionlibgromacs_mpi.so.9.0.00.150.02
I_MPI_memcpy_sselibmpi.so.12.0.00.110.01
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.110.01
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.110.01
MPIDIG_progress_compl_listlibmpi.so.12.0.00.110.01
__atan2f_finitelibm.so.60.110.01
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.070.01
dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*)libgromacs_mpi.so.9.0.00.070.01
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.9.0.00.070.01
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.040.00
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..4+libgromacs_mpi.so.9.0.00.070.01
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 15002 - md_support.cpp:181-209 - 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+0.070.01
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 3330 - hashedmap.h:277-282 - libgromacs_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
atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*)libgromacs_mpi.so.9.0.00.070.01
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.070.01
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.070.01
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.070.01
.omp_outlined.#0xb00250libgromacs_mpi.so.9.0.00.070.01
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.070.01
__kmp_fork_calllibomp.so0.070.01
nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.070.01
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.040.00
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.040.00
gmx_pme_send_coordinates(t_forcerec*, t_commrec const*, float const (*) [3], gmx::ArrayRef const>, float, float, bool, long, bool, bool, bool, bool, GpuEventSynchronizer*, bool, gmx_wallcycle*)libgromacs_mpi.so.9.0.00.040.00
(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
bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*)libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..73+libgromacs_mpi.so.9.0.00.040.00
Loop 15303 - sim_util.cpp:151-151 - 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
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
MPI_Waitalllibmpi.so.12.0.00.040.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.040.00
MPIDU_Init_shm_initlibmpi.so.12.0.00.040.00
.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
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)+libgromacs_mpi.so.9.0.00.040.00
Loop 3618 - reversetopology.cpp:141-146 - libgromacs_mpi.so.9.0.00.040.00
make_dd_indices(gmx_domdec_t*, int)+libgromacs_mpi.so.9.0.00.040.00
Loop 3568 - partition.cpp:515-540 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3569 - partition.cpp:529-540 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3571 - stl_uninitialized.h:1031-1031 - libgromacs_mpi.so.9.0.00.040.00
gmx::ListOfLists::pushBack(gmx::ArrayRef)libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
dd_cycles_add(gmx_domdec_t const*, float, int)libgromacs_mpi.so.9.0.00.040.00
dd_get_constraint_range(gmx_domdec_t const&, int*, int*)libgromacs_mpi.so.9.0.00.040.00
int __kmp_barrier_template(barrier_type, int, int, unsigned long, void*, void (*)(void*, void*)) [clone .isra.33]libomp.so0.040.00
nonbonded_verlet_t::dispatchNonbondedKernel(gmx::InteractionLocality, interaction_const_t const&, gmx::StepWorkload const&, int, gmx::ArrayRef const>, gmx::ArrayRef, gmx::ArrayRef, t_nrnb*) constlibgromacs_mpi.so.9.0.00.040.00
Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.040.00
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::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
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.040.00
MPIDIG_send_long_req_target_msg_cblibmpi.so.12.0.00.040.00
__kmp_serialized_parallellibomp.so0.040.00
nbnxn_atomdata_copy_x_to_nbat_x(Nbnxm::GridSet const&, gmx::AtomLocality, float const (*) [3], nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.040.00
__kmp_push_num_threadslibomp.so0.040.00
MPI_Isendlibmpi.so.12.0.00.040.00
__kmpc_end_masterlibomp.so0.040.00
__kmpc_barrierlibomp.so0.040.00
__kmpc_end_serialized_parallellibomp.so0.040.00
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.040.00
atan2flibm.so.60.040.00
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