options

Profiling node ins01.benchmarkcenter.megware.com - process 21143 - thread 21143

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.9.0.038.226.47
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+36.656.20
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.031.165.27
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.04.020.68
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.180.20
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.240.04
Loop 835 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.00.060.01
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.013.732.32
f64xsubf128libm.so.67.271.23
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.9.0.07.121.20
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+6.941.18
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.06.051.03
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.650.11
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.150.02
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.090.01
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.06.851.16
erfcflibm.so.66.171.04
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.03.130.53
MPID_Progress_waitlibmpi.so.12.0.01.830.31
MPIDI_SHMGR_Gatherlibmpi.so.12.0.01.800.30
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.9.0.01.650.28
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.650.28
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.650.28
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.570.26
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.970.16
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.920.15
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.920.15
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.380.06
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.240.04
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.180.03
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.120.02
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 1770 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1771 - pairlist.cpp:2868-3308 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1772 - pairlist.cpp:2883-2886 - libgromacs_mpi.so.9.0.00.030.00
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.030.00
explibm.so.61.300.22
impi_shm_heap_progresslibmpi.so.12.0.00.890.15
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.830.14
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.770.13
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.770.13
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.9.0.00.740.13
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.620.10
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.090.01
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.620.10
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.350.06
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.350.06
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.350.06
.omp_outlined..37+libgromacs_mpi.so.9.0.00.530.09
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.270.04
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.180.03
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.180.03
Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.00.030.00
MPIDI_SHMI_progresslibmpi.so.12.0.00.530.09
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.530.09
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.410.07
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.270.05
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.270.05
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.240.04
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.240.04
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.240.04
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.240.04
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.210.03
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.210.03
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.180.03
Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.120.02
Loop 3235 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.060.01
Loop 3234 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.060.01
Loop 3240 - domdec_specatomcomm.cpp:222-252 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 3241 - stl_iterator.h:1054-1054 - libgromacs_mpi.so.9.0.00.060.01
Loop 3218 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.030.00
.omp_outlined..28+libgromacs_mpi.so.9.0.00.210.03
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.210.03
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.210.03
unknown_functionlibgromacs_mpi.so.9.0.00.210.03
MPID_Progress_completion_count_getlibmpi.so.12.0.00.210.03
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.210.03
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.210.03
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.210.03
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.120.02
Loop 2987 - domdec.cpp:297-302 - libgromacs_mpi.so.9.0.00.090.01
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.9.0.00.180.03
Loop 16790 - bonded.cpp:1151-1185 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 16791 - bonded.cpp:1157-1178 - libgromacs_mpi.so.9.0.00.030.00
__memset_avx512_unaligned_ermslibc.so.60.180.03
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.150.02
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.150.02
I_MPI_memcpy_sselibmpi.so.12.0.00.150.02
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.9.0.00.150.02
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.150.02
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.060.01
Loop 1800 - grid.cpp:330-408 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1801 - grid.cpp:386-388 - libgromacs_mpi.so.9.0.00.030.00
.plt.sec@startlibm.so.60.150.02
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.9.0.00.120.02
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.030.00
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.030.00
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.090.01
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.9.0.00.090.01
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.030.00
.omp_outlined..70+libgromacs_mpi.so.9.0.00.090.01
Loop 15414 - update.cpp:379-405 - libgromacs_mpi.so.9.0.00.030.00
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.030.00
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.030.00
gmx::ThreadForceBuffer::clearForcesAndEnergies()+libgromacs_mpi.so.9.0.00.090.01
Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.00.060.01
.omp_outlined..17+libgromacs_mpi.so.9.0.00.090.01
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.9.0.00.030.00
Loop 4170 - vec.h:141-147 - 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+0.090.01
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.090.01
Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.090.01
MPIDIG_progress_compl_listlibmpi.so.12.0.00.090.01
MPI_Isendlibmpi.so.12.0.00.090.01
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.060.01
.omp_outlined..65+libgromacs_mpi.so.9.0.00.060.01
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.060.01
.omp_outlined..73+libgromacs_mpi.so.9.0.00.060.01
Loop 15303 - sim_util.cpp:151-151 - libgromacs_mpi.so.9.0.00.060.01
MPI_Waitalllibmpi.so.12.0.00.060.01
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.9.0.00.060.01
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.060.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.060.01
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.9.0.00.030.00
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.030.00
std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(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.9.0.00.030.00
Loop 16803 - bonded.cpp:2179-2256 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 16804 - bonded.cpp:2185-2213 - 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
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.9.0.00.030.00
gmx::makeAtomsToConstraintsList(int, gmx::ArrayRef, gmx::ArrayRef, gmx::FlexibleConstraintTreatment)libgromacs_mpi.so.9.0.00.030.00
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.030.00
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.030.00
__memcpy_avx512_unaligned_ermslibc.so.60.030.00
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.030.00
gmx::ImdSession::run(long, bool, float const (*) [3], gmx::ArrayRef const>, double)libgromacs_mpi.so.9.0.00.030.00
MPIR_Sendrecv_impllibmpi.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
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
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 3256 - hashedmap.h:277-282 - 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
nonbonded_verlet_t::setupGpuShortRangeWork(gmx::ListedForcesGpu const*, gmx::InteractionLocality) constlibgromacs_mpi.so.9.0.00.030.00
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.9.0.00.030.00
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
std::vector >::_M_default_append(unsigned long)libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0xbe5d40+libgromacs_mpi.so.9.0.00.030.00
Loop 1417 - listed_forces.cpp:388-451 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 1418 - utilities.h:56-57 - libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0xb00250libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.030.00
.omp_outlined.+libgromacs_mpi.so.9.0.00.030.00
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
MPIDI_GPU_request_completelibmpi.so.12.0.00.030.00
MPI_T_category_get_pvarslibmpi.so.12.0.00.030.00
gmx::InMemoryDeserializer::doInt(int*)+libgromacs_mpi.so.9.0.00.030.00
Loop 131 - inmemoryserializer.cpp:92-92 - libgromacs_mpi.so.9.0.00.030.00
acosflibm.so.60.030.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.030.00
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