options

Profiling node ins01.benchmarkcenter.megware.com - process 21150 - thread 21150

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.9.0.044.487.54
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+43.247.33
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.037.706.39
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.03.890.66
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.390.24
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.270.04
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.010.151.72
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.9.0.08.141.38
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+7.941.35
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.06.901.17
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.590.10
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.380.06
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.060.01
f64xsubf128libm.so.67.321.24
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.07.021.19
erfcflibm.so.66.901.17
MPIDI_SHMGR_Gatherlibmpi.so.12.0.01.890.32
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.770.30
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.150.19
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.150.19
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.150.19
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.150.19
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.150.19
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.150.19
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.150.19
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.000.17
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.000.17
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.380.06
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.320.05
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.290.05
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.120.02
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.120.02
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.060.01
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.060.01
Loop 1749 - pairlist.cpp:1279-1282 - libgromacs_mpi.so.9.0.00.030.01
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.9.0.01.500.26
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.500.26
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.500.26
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.01.180.20
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.9.0.01.030.18
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.830.14
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.210.03
explibm.so.60.710.12
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.680.11
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.440.07
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.440.07
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.440.07
MPID_Progress_waitlibmpi.so.12.0.00.620.10
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.560.09
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.530.09
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.530.09
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.9.0.00.410.07
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+0.380.07
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.380.07
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.380.07
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.9.0.00.410.07
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.090.01
impi_shm_heap_progresslibmpi.so.12.0.00.410.07
.omp_outlined..28+libgromacs_mpi.so.9.0.00.350.06
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.350.06
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.350.06
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.9.0.00.270.04
Loop 16790 - bonded.cpp:1151-1185 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 16791 - bonded.cpp:1157-1178 - libgromacs_mpi.so.9.0.00.090.01
.omp_outlined..37+libgromacs_mpi.so.9.0.00.270.04
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.150.03
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.090.01
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.9.0.00.210.03
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.060.01
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.030.01
MPIDI_SHMI_progresslibmpi.so.12.0.00.180.03
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.180.03
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.180.03
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.180.03
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.180.03
unknown_functionlibgromacs_mpi.so.9.0.00.150.03
.omp_outlined..70+libgromacs_mpi.so.9.0.00.120.02
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.090.01
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.030.01
MPID_Progress_completion_count_getlibmpi.so.12.0.00.120.02
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
Loop 3351 - localtopology.cpp:323-577 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 3352 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.030.01
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.9.0.00.090.01
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.090.01
.omp_outlined..4+libgromacs_mpi.so.9.0.00.090.01
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.090.01
I_MPI_memcpy_sselibmpi.so.12.0.00.090.01
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.090.01
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.090.01
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.090.01
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.090.01
.omp_outlined.+libgromacs_mpi.so.9.0.00.090.01
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.090.01
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.060.01
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.060.01
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.060.01
.omp_outlined..17+libgromacs_mpi.so.9.0.00.060.01
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.030.01
Loop 4167 - threaded_force_buffer.cpp:200-200 - libgromacs_mpi.so.9.0.00.030.01
make_dd_indices(gmx_domdec_t*, int)+libgromacs_mpi.so.9.0.00.060.01
Loop 3568 - partition.cpp:515-540 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 3569 - partition.cpp:529-540 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 3570 - hashedmap.h:167-167 - libgromacs_mpi.so.9.0.00.030.01
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.060.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.060.01
MPIDI_GPU_request_completelibmpi.so.12.0.00.060.01
MPI_Isendlibmpi.so.12.0.00.060.01
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.060.01
mkl__blas_clean_jit_hashtablelibmkl_core.so.20.030.01
pme_loadbal_do(pme_load_balancing_t*, t_commrec*, _IO_FILE*, _IO_FILE*, gmx::MDLogger const&, t_inputrec const&, t_forcerec*, float const (*) [3], gmx::ArrayRef const>, gmx_wallcycle*, long, long, bool*, bool)libgromacs_mpi.so.9.0.00.030.01
ListedForces::calculate(gmx_wallcycle*, float const (*) [3], t_commrec const*, gmx_multisim_t const*, gmx::ArrayRefWithPadding const>, gmx::ArrayRef const>, t_fcdata*, history_t const*, gmx::ForceOutputs*, t_...libgromacs_mpi.so.9.0.00.030.01
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.9.0.00.030.01
Loop 16908 - bonded.cpp:1913-2011 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 16909 - bonded.cpp:1913-2008 - libgromacs_mpi.so.9.0.00.030.01
bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*)libgromacs_mpi.so.9.0.00.030.01
do_nb_verlet(t_forcerec*, interaction_const_t const*, gmx_enerdata_t*, gmx::StepWorkload const&, gmx::InteractionLocality, int, long, t_nrnb*, gmx_wallcycle*)libgromacs_mpi.so.9.0.00.030.01
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.9.0.00.030.01
.omp_outlined..29libgromacs_mpi.so.9.0.00.030.01
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.9.0.00.030.01
__memset_avx512_unaligned_ermslibc.so.60.030.01
MPID_Progress_yieldlibmpi.so.12.0.00.030.01
MPIR_Wait_impllibmpi.so.12.0.00.030.01
MPI_Waitalllibmpi.so.12.0.00.030.01
MPIR_Sendrecv_impllibmpi.so.12.0.00.030.01
MPIDU_Init_shm_barrierlibmpi.so.12.0.00.030.01
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.9.0.00.030.01
Loop 3325 - localtopology.cpp:738-788 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.030.01
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.9.0.00.030.01
Loop 3317 - localtopology.cpp:104-701 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 3318 - stl_algo.h:568-573 - libgromacs_mpi.so.9.0.00.030.01
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)libgromacs_mpi.so.9.0.00.030.01
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.9.0.00.030.01
atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*)libgromacs_mpi.so.9.0.00.030.01
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.030.01
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.030.01
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.030.01
Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.00.030.01
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.030.01
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.030.01
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.030.01
nbnxn_atomdata_copy_shiftvec(bool, gmx::ArrayRef >, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.030.01
nbnxn_atomdata_set(nbnxn_atomdata_t*, Nbnxm::GridSet const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.030.01
__kmpc_end_serialized_parallellibomp.so0.030.01
MPI_T_category_get_pvarslibmpi.so.12.0.00.030.01
atanflibm.so.60.030.01
_dl_relocate_objectld-linux-x86-64.so.20.030.01
do_lookup_xld-linux-x86-64.so.20.030.01
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