options

Profiling node ins01.benchmarkcenter.megware.com - process 14403 - thread 14403

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.9.0.034.434.58
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+32.714.36
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.030.344.04
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.01.160.16
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.160.16
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.040.00
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.013.591.81
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.09.691.29
f64xsubf128libm.so.69.461.26
erfcflibm.so.67.360.98
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.9.0.05.780.77
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+5.750.76
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.05.220.69
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.260.04
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.230.03
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.040.00
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.120.42
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.890.38
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.9.0.01.880.25
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.840.25
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.840.25
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.500.20
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.860.12
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.860.12
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.860.12
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.860.12
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.860.12
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.860.12
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.860.12
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.790.11
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.790.11
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.490.07
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.150.02
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.150.02
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.040.00
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.040.00
MPID_Progress_waitlibmpi.so.12.0.01.390.19
explibm.so.61.130.15
impi_shm_heap_progresslibmpi.so.12.0.00.980.13
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.680.09
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.600.08
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.600.08
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.9.0.00.680.09
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.560.07
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.110.02
MPIDI_SHMI_progresslibmpi.so.12.0.00.560.08
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.410.05
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.410.05
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.410.05
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.410.05
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.410.05
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.410.05
MPID_Progress_completion_count_getlibmpi.so.12.0.00.340.04
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.260.04
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.190.03
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.190.03
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.190.03
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.260.04
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.230.03
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.230.03
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.230.03
.omp_outlined..28+libgromacs_mpi.so.9.0.00.260.04
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.260.04
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.260.04
unknown_functionlibgromacs_mpi.so.9.0.00.260.04
.omp_outlined..37+libgromacs_mpi.so.9.0.00.190.03
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.110.02
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
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.040.00
__memset_avx512_unaligned_ermslibc.so.60.190.03
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.150.02
Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.00.080.01
MPI_T_category_get_pvarslibmpi.so.12.0.00.150.02
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.9.0.00.110.02
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.080.01
__kmp_fork_calllibomp.so0.110.02
.plt.sec@startlibm.so.60.110.02
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.9.0.00.080.01
.omp_outlined..70+libgromacs_mpi.so.9.0.00.080.01
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.040.00
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.080.01
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.080.01
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.080.01
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.080.01
nonbonded_verlet_t::convertCoordinates(gmx::AtomLocality, gmx::ArrayRef const>)libgromacs_mpi.so.9.0.00.080.01
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.080.01
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.080.01
__kmp_serialized_parallellibomp.so0.080.01
.omp_outlined.+libgromacs_mpi.so.9.0.00.080.01
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.080.01
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.9.0.00.040.00
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.9.0.00.040.00
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.9.0.00.040.00
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..65+libgromacs_mpi.so.9.0.00.040.00
Loop 15389 - update.cpp:1703-1706 - 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
vrescale_resamplekin(float, float, float, float, long, long)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
MPI_Waitalllibmpi.so.12.0.00.040.00
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
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_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)libgromacs_mpi.so.9.0.00.040.00
__kmpc_for_static_init_4libomp.so0.040.00
MPIC_Sendrecvlibmpi.so.12.0.00.040.00
_int_malloclibc.so.60.040.00
__kmp_pop_current_task_from_threadlibomp.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
MPIDIG_dequeue_unexplibmpi.so.12.0.00.040.00
.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
MPIDIG_send_origin_cblibmpi.so.12.0.00.040.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.040.00
__kmp_get_global_thread_id_reglibomp.so0.040.00
__kmp_push_num_threadslibomp.so0.040.00
MPIDI_GPU_request_completelibmpi.so.12.0.00.040.00
MPI_Sendrecvlibmpi.so.12.0.00.040.00
MPI_Isendlibmpi.so.12.0.00.040.00
__acosf_finitelibm.so.60.040.00
do_lookup_xld-linux-x86-64.so.20.040.00
×