options

Profiling node ins01.benchmarkcenter.megware.com - process 14268 - thread 14268

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.9.0.031.304.14
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+29.753.93
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.013.401.77
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.011.471.51
Loop 835 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.02.840.37
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.910.12
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.760.10
Loop 836 - simd_kernel.h:510-513 - libgromacs_mpi.so.9.0.00.380.05
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.011.091.47
f64xsubf128libm.so.610.481.38
erfcflibm.so.68.141.07
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.08.021.06
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.9.0.05.410.71
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+5.340.70
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.02.570.34
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.01.970.26
Loop 842 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.00.490.06
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.190.02
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.080.01
Loop 843 - simd_kernel.h:510-513 - libgromacs_mpi.so.9.0.00.040.00
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.410.45
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.230.29
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.9.0.02.040.27
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+2.010.26
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.02.010.26
.omp_outlined..37+libgromacs_mpi.so.9.0.01.480.19
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.950.13
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.420.06
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.420.06
Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.00.110.01
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.480.19
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.790.10
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.790.10
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.790.10
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.790.10
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.790.10
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.790.10
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.790.10
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.760.10
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.760.10
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.340.05
Loop 1764 - pairlist.cpp:3503-3505 - 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 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.080.01
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.040.00
explibm.so.61.290.17
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.01.170.15
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.640.08
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.640.08
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.640.08
MPID_Progress_waitlibmpi.so.12.0.01.060.14
impi_shm_heap_progresslibmpi.so.12.0.00.790.10
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.9.0.00.760.10
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.190.02
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.190.02
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.760.10
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.760.10
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.9.0.00.680.09
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.9.0.00.640.09
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.260.03
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.080.01
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.570.08
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.530.07
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.530.07
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.530.07
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.420.05
MPIDI_SHMI_progresslibmpi.so.12.0.00.490.06
.omp_outlined..28+libgromacs_mpi.so.9.0.00.380.05
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.380.05
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.380.05
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.340.05
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.300.04
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.260.03
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.260.03
Loop 2987 - domdec.cpp:297-302 - libgromacs_mpi.so.9.0.00.190.02
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.080.01
I_MPI_memcpy_sselibmpi.so.12.0.00.260.03
unknown_functionlibgromacs_mpi.so.9.0.00.260.03
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.9.0.00.230.03
Loop 16803 - bonded.cpp:2179-2256 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 16804 - bonded.cpp:2185-2213 - libgromacs_mpi.so.9.0.00.080.01
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.9.0.00.230.03
.plt.sec@startlibm.so.60.230.03
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.9.0.00.190.02
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.190.02
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.9.0.00.190.02
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.150.02
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.040.00
__memset_avx512_unaligned_ermslibc.so.60.190.02
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
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.9.0.00.150.02
Loop 3501 - stl_algobase.h:383-385 - libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.150.02
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.110.01
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.110.01
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.110.01
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.110.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.110.01
MPIDI_GPU_request_freelibmpi.so.12.0.00.110.01
atanflibm.so.60.110.01
std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, ...libgromacs_mpi.so.9.0.00.080.01
float (anonymous namespace)::idihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)libgromacs_mpi.so.9.0.00.080.01
dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*)libgromacs_mpi.so.9.0.00.080.01
.omp_outlined..70+libgromacs_mpi.so.9.0.00.080.01
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.080.01
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.9.0.00.080.01
.omp_outlined..4+libgromacs_mpi.so.9.0.00.080.01
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.080.01
gmx::constrain_lincs(bool, t_inputrec const&, long, gmx::Lincs*, gmx::ArrayRef, t_commrec const*, gmx_multisim_t const*, gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, gmx::ArrayRef...libgromacs_mpi.so.9.0.00.080.01
MPID_Progress_completion_count_getlibmpi.so.12.0.00.080.01
.omp_outlined..17+libgromacs_mpi.so.9.0.00.080.01
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.080.01
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.080.01
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.080.01
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.080.01
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.080.01
.omp_outlined.#0x69eab0libgromacs_mpi.so.9.0.00.080.01
.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
atan2flibm.so.60.080.01
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.9.0.00.040.00
void do_dih_fup<(BondedKernelFlavor)0>(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)::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.9.0.00.040.00
Loop 16908 - bonded.cpp:1913-2011 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 16909 - bonded.cpp:1913-2008 - libgromacs_mpi.so.9.0.00.040.00
gmx::makeAtomsToConstraintsList(int, gmx::ArrayRef, gmx::ArrayRef, gmx::FlexibleConstraintTreatment)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
gmx::ThreadForceBuffer::clearForcesAndEnergies()+libgromacs_mpi.so.9.0.00.040.00
Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.00.040.00
std::vector, gmx::Allocator, gmx::HostAllocationPolicy> >::reserve(unsigned long)libgromacs_mpi.so.9.0.00.040.00
void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfListslibgromacs_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
Loop 3317 - localtopology.cpp:104-701 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3318 - stl_algo.h:568-573 - libgromacs_mpi.so.9.0.00.040.00
dd_make_local_constraints(gmx_domdec_t*, int, gmx_mtop_t const&, gmx::ArrayRef, gmx::Constraints*, int, gmx::ArrayRef)libgromacs_mpi.so.9.0.00.040.00
ddReopenBalanceRegionCpu(gmx_domdec_t const*)libgromacs_mpi.so.9.0.00.040.00
__GI___libc_freelibc.so.60.040.00
nonbonded_verlet_t::atomdata_add_nbat_f_to_f(gmx::AtomLocality, gmx::ArrayRef >)libgromacs_mpi.so.9.0.00.040.00
Nbnxm::generateAndFill2DGrid(Nbnxm::Grid*, gmx::ArrayRef, std::vector >*, float const*, float const*, gmx::UpdateGroupsCog const*, gmx::Range, float*, float, bool, gmx::ArrayReflibgromacs_mpi.so.9.0.00.040.00
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, 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
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.040.00
std::vector >::_M_default_append(unsigned long)libgromacs_mpi.so.9.0.00.040.00
MPIDIG_send_long_req_target_msg_cblibmpi.so.12.0.00.040.00
__kmp_serialized_parallellibomp.so0.040.00
__kmp_fork_calllibomp.so0.040.00
MPIDI_CH4_check_containerlibmpi.so.12.0.00.040.00
MPI_T_category_get_pvarslibmpi.so.12.0.00.040.00
cbrtflibm.so.60.040.00
__atan2f_finitelibm.so.60.040.00
__acosf_finitelibm.so.60.040.00
gmx::InMemoryDeserializer::doInt(int*)libgromacs_mpi.so.9.0.00.040.00
__tls_get_addrld-linux-x86-64.so.20.040.00
acosflibm.so.60.040.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.040.00
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