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Profiling node ins01.benchmarkcenter.megware.com - process 14338 - thread 14338

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.9.0.036.134.82
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+34.524.60
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.032.684.36
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.310.18
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.490.06
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.040.01
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.010.871.45
f64xsubf128libm.so.69.481.26
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.08.961.20
erfcflibm.so.68.361.12
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.9.0.06.560.88
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+6.300.84
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.06.030.81
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.150.02
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.00.110.02
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.300.44
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.03.220.43
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.9.0.01.720.23
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.690.23
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.690.23
MPID_Progress_waitlibmpi.so.12.0.01.650.22
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.610.22
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.13
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.13
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.13
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.13
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.13
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.13
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.940.13
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.940.13
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.940.13
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.410.05
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.300.04
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.220.03
explibm.so.61.160.15
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.970.13
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.940.12
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.940.12
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.9.0.00.900.12
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.750.10
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.150.02
impi_shm_heap_progresslibmpi.so.12.0.00.860.11
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+0.300.04
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.300.04
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.300.04
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.300.04
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.300.04
MPID_Progress_completion_count_getlibmpi.so.12.0.00.260.04
MPIDI_SHMI_progresslibmpi.so.12.0.00.260.04
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.220.03
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+0.190.02
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.190.02
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.190.02
.omp_outlined..28+libgromacs_mpi.so.9.0.00.190.02
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.190.02
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.190.02
unknown_functionlibgromacs_mpi.so.9.0.00.190.02
__memset_avx512_unaligned_ermslibc.so.60.150.02
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.9.0.00.150.02
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.110.02
MPI_Isendlibmpi.so.12.0.00.110.02
.omp_outlined..70+libgromacs_mpi.so.9.0.00.070.01
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.070.01
MPI_Waitalllibmpi.so.12.0.00.070.01
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)+libgromacs_mpi.so.9.0.00.070.01
Loop 3618 - reversetopology.cpp:141-146 - libgromacs_mpi.so.9.0.00.040.01
void std::vector >::_M_range_insert >(__gnu_cxx::__normal_iterator > >, gmx::ArrayRefIter, gmx::ArrayRefIter, std::forward_iterator_tag)libgromacs_mpi.so.9.0.00.070.01
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.070.01
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 3256 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.01
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.070.01
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.070.01
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.070.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.070.01
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.070.01
__kmpc_end_serialized_parallellibomp.so0.070.01
MPI_T_category_get_pvarslibmpi.so.12.0.00.070.01
.plt.sec@startlibm.so.60.070.01
gmx::Mdrunner::mdrunner()libgromacs_mpi.so.9.0.00.040.01
.omp_outlined..4+libgromacs_mpi.so.9.0.00.040.01
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.040.01
CpuPpLongRangeNonbondeds::calculate(gmx_pme_t*, t_commrec const*, gmx::ArrayRef const>, gmx::ForceWithVirial*, gmx_enerdata_t*, float const (*) [3], gmx::ArrayRef, gmx::ArrayRef const>, gmx::Step...libgromacs_mpi.so.9.0.00.040.01
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.040.01
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.040.01
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.040.01
MPIR_Sendrecv_replace_impllibmpi.so.12.0.00.040.01
MPIR_SUM_check_dtypelibmpi.so.12.0.00.040.01
__kmp_invoke_microtasklibomp.so0.040.01
I_MPI_memcpy_sselibmpi.so.12.0.00.040.01
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.9.0.00.040.01
Loop 3482 - hashedmap.h:292-293 - libgromacs_mpi.so.9.0.00.040.01
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)libgromacs_mpi.so.9.0.00.040.01
void ddSendrecv >(gmx_domdec_t const*, int, int, gmx::ArrayRef >, gmx::ArrayRef >)libgromacs_mpi.so.9.0.00.040.01
dd_sendrecv2_rvec(gmx_domdec_t const*, int, float (*) [3], int, float (*) [3], int, float (*) [3], int, float (*) [3], int)libgromacs_mpi.so.9.0.00.040.01
DDBalanceRegionHandler::closeRegionCpuImpl() constlibgromacs_mpi.so.9.0.00.040.01
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.9.0.00.040.01
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)libgromacs_mpi.so.9.0.00.040.01
.omp_outlined.#0x69eab0+libgromacs_mpi.so.9.0.00.040.01
Loop 1566 - domdec_constraints.cpp:206-457 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 1567 - domdec_constraints.cpp:206-252 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 1569 - ga2la.h:112-126 - libgromacs_mpi.so.9.0.0+0.040.01
Loop 1570 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.040.01
nbnxn_atomdata_copy_shiftvec(bool, gmx::ArrayRef >, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.040.01
MPIDI_GPU_request_freelibmpi.so.12.0.00.040.01
MPI_Irecvlibmpi.so.12.0.00.040.01
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.040.01
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