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Profiling node ins01.benchmarkcenter.megware.com - process 14270 - thread 14270

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.9.0.033.674.50
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+32.064.28
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.027.983.73
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.02.470.33
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.350.18
Loop 835 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.00.190.02
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.070.01
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.011.911.59
f64xsubf128libm.so.69.591.28
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.09.441.26
erfcflibm.so.67.450.99
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.9.0.05.430.72
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+5.210.70
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.04.530.61
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.410.05
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.220.03
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.040.00
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.330.44
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.02.850.38
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.9.0.01.990.27
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.950.26
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.950.26
MPID_Progress_waitlibmpi.so.12.0.01.720.23
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.610.22
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.820.11
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.820.11
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.820.11
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.820.11
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.820.11
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.820.11
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.820.11
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.820.11
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.820.11
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.340.04
Loop 1763 - pairlist.cpp:3518-3520 - 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 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.150.02
explibm.so.61.050.14
impi_shm_heap_progresslibmpi.so.12.0.00.940.12
MPIDI_SHMI_progresslibmpi.so.12.0.00.790.10
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.670.09
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.640.08
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.640.08
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.520.07
Loop 2994 - domdec.cpp:426-435 - libgromacs_mpi.so.9.0.00.110.01
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.670.09
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.640.08
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.640.08
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.9.0.00.640.08
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.640.08
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.600.08
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.520.07
.omp_outlined..28+libgromacs_mpi.so.9.0.00.340.04
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.340.04
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.340.04
.omp_outlined..37+libgromacs_mpi.so.9.0.00.300.04
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.110.01
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.070.01
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
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.220.03
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.190.02
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.190.02
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.190.02
__memset_avx512_unaligned_ermslibc.so.60.220.03
unknown_functionlibgromacs_mpi.so.9.0.00.220.03
MPID_Progress_completion_count_getlibmpi.so.12.0.00.190.02
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.9.0.00.190.02
Loop 3351 - localtopology.cpp:323-577 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3353 - localtopology.cpp:506-531 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3354 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.00
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.190.02
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.150.02
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
MPIR_Sendrecv_impllibmpi.so.12.0.00.150.02
I_MPI_memcpy_sselibmpi.so.12.0.00.150.02
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.150.02
MPIDIG_send_origin_cblibmpi.so.12.0.00.150.02
MPI_T_category_get_pvarslibmpi.so.12.0.00.150.02
.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.9.0.00.110.01
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.110.01
.omp_outlined..65+libgromacs_mpi.so.9.0.00.110.01
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.110.01
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.9.0.00.110.01
.omp_outlined..4+libgromacs_mpi.so.9.0.00.110.01
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.110.01
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.110.01
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.110.01
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.9.0.00.110.01
Loop 14212 - calc_verletbuf.cpp:169-404 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14218 - calc_verletbuf.cpp:169-381 - libgromacs_mpi.so.9.0.00.040.00
MPI_Waitalllibmpi.so.12.0.00.070.01
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.9.0.00.070.01
Loop 3501 - stl_algobase.h:383-385 - libgromacs_mpi.so.9.0.00.040.00
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.070.01
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3256 - hashedmap.h:277-282 - 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.9.0.00.070.01
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 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3234 - domdec_specatomcomm.cpp:229-232 - libgromacs_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.9.0.00.070.01
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.040.00
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.070.01
MPIDIG_progress_compl_listlibmpi.so.12.0.00.070.01
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.070.01
MPI_Isendlibmpi.so.12.0.00.070.01
__kmpc_end_serialized_parallellibomp.so0.070.01
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
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
calculateSimpleBond(int, 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*, BondedKernelFlavor)libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..70+libgromacs_mpi.so.9.0.00.040.00
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.040.00
gmx::Update::Impl::finish_update(t_inputrec const&, bool, int, gmx::ArrayRef, t_state*, gmx_wallcycle*, bool)libgromacs_mpi.so.9.0.00.040.00
postProcessForces(t_commrec const*, long, t_nrnb*, gmx_wallcycle*, float const (*) [3], gmx::ArrayRef const>, gmx::ForceOutputs*, float (*) [3], t_mdatoms const*, t_forcerec const*, gmx::VirtualSitesHandler*, gmx::StepWorkload cons...libgromacs_mpi.so.9.0.00.040.00
gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*)+libgromacs_mpi.so.9.0.00.040.00
Loop 14351 - constraintrange.cpp:79-152 - 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
__memcmp_evex_movbelibc.so.60.040.00
MPIR_SUMlibmpi.so.12.0.00.040.00
wallcycleBarrier(gmx_wallcycle*)libgromacs_mpi.so.9.0.00.040.00
MPIDU_Init_shm_initlibmpi.so.12.0.00.040.00
MPIDU_Init_shm_barrierlibmpi.so.12.0.00.040.00
.omp_outlined..17+libgromacs_mpi.so.9.0.00.040.00
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.040.00
gmx::erfinv(double)libgromacs_mpi.so.9.0.00.040.00
make_dd_indices(gmx_domdec_t*, int)+libgromacs_mpi.so.9.0.00.040.00
Loop 3568 - partition.cpp:515-540 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3569 - partition.cpp:529-540 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3570 - hashedmap.h:167-167 - 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::ListOfLists+libgromacs_mpi.so.9.0.00.040.00
Loop 3325 - localtopology.cpp:738-788 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3329 - range.h:123-123 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 3330 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.00
ddReopenBalanceRegionCpu(gmx_domdec_t const*)libgromacs_mpi.so.9.0.00.040.00
_int_malloclibc.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::Grid::setDimensions(int, int, gmx::BasicVector, gmx::BasicVector, float*, float, bool, gmx::PinningPolicy)libgromacs_mpi.so.9.0.00.040.00
MPIDIG_dequeue_unexplibmpi.so.12.0.00.040.00
.omp_outlined.#0xbe5d40libgromacs_mpi.so.9.0.00.040.00
MPIDIG_send_long_req_target_msg_cblibmpi.so.12.0.00.040.00
.omp_outlined.#0x69eab0libgromacs_mpi.so.9.0.00.040.00
nbnxn_atomdata_copy_shiftvec(bool, gmx::ArrayRef >, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.040.00
MPIDI_GPU_request_freelibmpi.so.12.0.00.040.00
__atan2f_finitelibm.so.60.040.00
gmx::InMemoryDeserializer::doInt(int*)libgromacs_mpi.so.9.0.00.040.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.040.00
do_lookup_xld-linux-x86-64.so.20.040.00
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