options

Profiling node ins01.benchmarkcenter.megware.com - process 19844 - thread 19844

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.9.0.060.5631.08
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+59.1030.33
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.053.8427.63
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.02.971.52
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.02.001.02
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.290.15
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.9.0.010.815.54
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+10.565.42
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.09.684.96
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.530.27
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.340.17
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.020.01
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.07.223.70
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.02.671.37
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.390.71
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.390.71
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.390.71
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.390.71
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.390.71
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.390.71
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.390.71
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.270.65
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.270.65
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.570.29
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.470.24
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.230.12
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.060.03
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.030.01
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.030.01
Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.00.030.01
Loop 1744 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 1745 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.020.01
Loop 1746 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.020.01
Loop 1747 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 1748 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.010.00
Loop 1776 - pairlist.cpp:2092-2096 - libgromacs_mpi.so.9.0.00.010.00
f64xsubf128libm.so.62.591.33
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.02.411.23
erfcflibm.so.61.820.93
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.01.690.86
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.01.190.61
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+1.170.60
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.01.170.60
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.9.0.00.980.50
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.880.45
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.110.05
MPID_Progress_waitlibmpi.so.12.0.00.840.43
impi_shm_heap_progresslibmpi.so.12.0.00.680.35
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.9.0.00.620.32
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.620.32
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.620.32
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.530.27
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.320.16
MPIDI_SHMGR_Gatherlibmpi.so.12.0.00.450.23
.omp_outlined..37+libgromacs_mpi.so.9.0.00.340.17
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.140.07
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.090.04
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.090.04
Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0+0.070.03
Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.00.070.03
explibm.so.60.310.16
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.290.15
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.130.06
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.130.06
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.130.06
MPIDI_SHMI_progresslibmpi.so.12.0.00.270.14
.omp_outlined..28+libgromacs_mpi.so.9.0.00.250.13
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.250.13
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.250.13
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.9.0.00.190.09
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.050.02
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.050.02
.omp_outlined.+libgromacs_mpi.so.9.0.00.170.08
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.160.08
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.160.08
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.160.08
gmx_pme_receive_f(gmx::PmePpCommGpu*, t_commrec const*, gmx::ForceWithVirial*, float*, float*, float*, float*, bool, bool, float*)+libgromacs_mpi.so.9.0.00.170.08
Loop 17416 - pme_pp.cpp:604-604 - libgromacs_mpi.so.9.0.00.170.08
__memset_avx512_unaligned_ermslibc.so.60.170.08
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.9.0.00.160.08
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.070.03
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.020.01
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.020.01
.omp_outlined..65+libgromacs_mpi.so.9.0.00.160.08
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.160.08
MPID_Progress_completion_count_getlibmpi.so.12.0.00.160.08
.omp_outlined..70+libgromacs_mpi.so.9.0.00.150.07
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.150.07
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.140.07
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.140.07
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.140.07
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.140.07
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.140.07
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.130.06
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.130.06
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.130.06
.omp_outlined..4+libgromacs_mpi.so.9.0.00.110.05
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.110.05
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.110.05
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.100.05
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.100.05
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.9.0.00.090.04
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.080.04
gmx::ThreadForceBuffer::clearForcesAndEnergies()+libgromacs_mpi.so.9.0.00.080.04
Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.00.080.04
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.9.0.00.080.04
Loop 3325 - localtopology.cpp:738-788 - libgromacs_mpi.so.9.0.0+0.050.02
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.050.02
Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.050.02
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.9.0.00.070.03
Loop 3482 - hashedmap.h:292-293 - libgromacs_mpi.so.9.0.00.050.02
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.060.03
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.020.01
Loop 1800 - grid.cpp:330-408 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 1801 - grid.cpp:386-388 - libgromacs_mpi.so.9.0.00.010.00
atanflibm.so.60.060.03
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.060.03
unknown_functionlibgromacs_mpi.so.9.0.00.060.03
bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*)libgromacs_mpi.so.9.0.00.050.02
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.050.02
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.050.02
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.050.02
Loop 3228 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.020.01
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.020.01
Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.00.010.00
Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 3234 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.010.00
Loop 3218 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.010.00
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.050.02
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
Loop 1790 - grid.cpp:923-925 - libgromacs_mpi.so.9.0.00.010.00
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.040.02
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.040.02
MPI_Isendlibmpi.so.12.0.00.040.02
make_dd_indices(gmx_domdec_t*, int)libgromacs_mpi.so.9.0.00.030.01
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.9.0.00.030.01
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.030.01
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.020.01
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.020.01
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.020.01
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.010.00
Loop 3255 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.010.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.030.01
__kmp_fork_calllibomp.so0.030.01
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.020.01
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.9.0.00.020.01
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.9.0.00.020.01
MPI_Waitalllibmpi.so.12.0.00.020.01
pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*)libgromacs_mpi.so.9.0.00.020.01
.omp_outlined..17+libgromacs_mpi.so.9.0.00.020.01
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.020.01
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.020.01
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.9.0.00.020.01
__kmp_pop_current_task_from_threadlibomp.so0.020.01
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.020.01
__kmp_join_calllibomp.so0.020.01
.plt.sec@startlibm.so.60.020.01
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.9.0.00.010.00
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.9.0.00.010.00
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.010.00
dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*)libgromacs_mpi.so.9.0.00.010.00
.omp_outlined..73+libgromacs_mpi.so.9.0.00.010.00
Loop 15303 - sim_util.cpp:151-151 - libgromacs_mpi.so.9.0.00.010.00
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.9.0.00.010.00
gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*)+libgromacs_mpi.so.9.0.00.010.00
Loop 14351 - constraintrange.cpp:79-152 - libgromacs_mpi.so.9.0.00.010.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)libgromacs_mpi.so.9.0.00.010.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.010.00
MPIR_Sendrecv_replace_impllibmpi.so.12.0.00.010.00
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)libgromacs_mpi.so.9.0.00.010.00
atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*)libgromacs_mpi.so.9.0.00.010.00
__GI___libc_malloclibc.so.60.010.00
MPIDIG_dequeue_unexplibmpi.so.12.0.00.010.00
.omp_outlined.#0xbe5d40+libgromacs_mpi.so.9.0.00.010.00
Loop 1417 - listed_forces.cpp:388-451 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 1418 - utilities.h:56-57 - libgromacs_mpi.so.9.0.00.010.00
MPIDIG_send_origin_cblibmpi.so.12.0.00.010.00
.omp_outlined.#0x69eab0libgromacs_mpi.so.9.0.00.010.00
MPIDI_GPU_request_completelibmpi.so.12.0.00.010.00
__atan2f_finitelibm.so.60.010.00
__tls_get_addrld-linux-x86-64.so.20.010.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.010.00
do_lookup_xld-linux-x86-64.so.20.010.00
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