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Profiling node ins01.benchmarkcenter.megware.com - process 14379 - thread 14379

NameModuleCoverage (%)Time (s)
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.028.213.77
MPIDI_SHMGR_Gatherlibmpi.so.12.0.016.222.17
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.05.610.75
f64xsubf128libm.so.65.610.75
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.05.190.69
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.05.160.69
.omp_outlined..2libgromacs_mpi.so.9.0.05.040.68
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.04.480.60
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+3.850.51
Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0+2.060.27
Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0+2.060.27
Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0+2.060.27
Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.01.080.14
Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.970.13
Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0+1.200.16
Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0+1.200.16
Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0+1.200.16
Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.01.200.16
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+0.600.08
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+0.600.08
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+0.600.08
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.300.04
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.300.04
erfcflibm.so.63.890.52
MPID_Progress_waitlibmpi.so.12.0.02.470.33
I_MPI_memcpy_multipage_sselibmpi.so.12.0.01.570.21
impi_shm_heap_progresslibmpi.so.12.0.01.530.20
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.01.080.14
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+1.010.13
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.260.03
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.220.03
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.220.03
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.070.01
Loop 17447 - pme_solve.cpp:487-495 - libgromacs_mpi.so.9.0.00.040.00
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.040.00
Loop 17456 - pme_solve.cpp:442-453 - libgromacs_mpi.so.9.0.00.040.00
Loop 17444 - pme_solve.cpp:523-530 - libgromacs_mpi.so.9.0.00.040.00
Loop 17449 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.040.00
Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.00.040.00
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.9.0.01.080.14
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.050.14
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.050.14
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.20.970.13
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.20.820.11
MPIDI_SHMI_progresslibmpi.so.12.0.00.750.10
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.710.09
explibm.so.60.670.09
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.640.08
dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef >, bool)+libgromacs_mpi.so.9.0.00.600.08
Loop 17419 - pme_redistribute.cpp:455-468 - libgromacs_mpi.so.9.0.00.560.07
.omp_outlined.#0xc0af60+libgromacs_mpi.so.9.0.00.600.08
Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0+0.600.08
Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.00.340.04
Loop 1403 - pme_redistribute.cpp:111-118 - libgromacs_mpi.so.9.0.00.260.03
mkl_dft_def_owns_cRealRecombine_32flibmkl_def.so.20.520.07
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.520.07
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.520.07
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.520.07
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.450.06
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.410.05
do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef const>, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.340.04
Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0+0.340.04
Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.00.340.04
MPIDIG_send_origin_cblibmpi.so.12.0.00.340.04
mkl_dft_def_ownscDftFwd_Fact4_32fclibmkl_def.so.20.300.04
MPID_Progress_completion_count_getlibmpi.so.12.0.00.260.03
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.260.03
MPIDI_GPU_request_freelibmpi.so.12.0.00.220.03
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.220.03
Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0+0.220.03
Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0+0.220.03
Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.00.220.03
.plt.sec@startlibm.so.60.220.03
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.190.02
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.150.02
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.150.02
DftiComputeForwardlibmkl_intel_lp64.so.20.110.01
DftiComputeBackwardlibmkl_intel_lp64.so.20.110.01
mkl_dft_def_ippsFFTInv_CCSToR_32flibmkl_def.so.20.110.01
gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)+libgromacs_mpi.so.9.0.00.110.01
Loop 17283 - pme_grid.cpp:80-177 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 17284 - pme_grid.cpp:160-172 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17285 - pme_grid.cpp:163-172 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17288 - pme_grid.cpp:166-172 - libgromacs_mpi.so.9.0.00.040.00
Loop 17289 - pme_grid.cpp:160-177 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17290 - pme_grid.cpp:163-177 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17293 - pme_grid.cpp:166-177 - libgromacs_mpi.so.9.0.00.040.00
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.110.01
unknown_functionlibgromacs_mpi.so.9.0.00.110.01
mkl_dft_def_ippsDFTInv_CCSToR_32flibmkl_def.so.20.070.01
mkl_dft_def_ippsDFTFwd_RToCCS_32flibmkl_def.so.20.070.01
mkl_dft_def_ippsDFTInv_CToC_32fclibmkl_def.so.20.070.01
mkl_dft_def_ippsDFTFwd_CToC_32fclibmkl_def.so.20.070.01
wrap_periodic_pmegrid(gmx_pme_t const*, float*)+libgromacs_mpi.so.9.0.00.070.01
Loop 17322 - pme_grid.cpp:436-442 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17323 - pme_grid.cpp:438-442 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17325 - pme_grid.cpp:440-442 - libgromacs_mpi.so.9.0.00.040.00
copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.9.0.00.070.01
Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..49libgromacs_mpi.so.9.0.00.070.01
compute_1d_small_bwdlibmkl_def.so.20.070.01
__memset_avx512_unaligned_ermslibc.so.60.070.01
MPIR_Waitalllibmpi.so.12.0.00.070.01
I_MPI_memcpy_sselibmpi.so.12.0.00.070.01
MPIDI_coll_invokelibmpi.so.12.0.00.070.01
mkl_dft_def_ippsFFTFwd_RToPerm_32flibmkl_def.so.20.040.00
gmx_fft_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.040.00
gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.040.00
gmx_pmeonly(gmx_pme_t**, t_commrec const*, t_nrnb*, gmx_wallcycle*, gmx_walltime_accounting*, t_inputrec*, PmeRunMode, bool, bool, gmx::DeviceStreamManager const*)libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..3#0xc01c30+libgromacs_mpi.so.9.0.00.040.00
Loop 14248 - pme_grid.cpp:529-539 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14249 - pme_grid.cpp:535-539 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14251 - pme_grid.cpp:537-539 - libgromacs_mpi.so.9.0.00.040.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.9.0.00.040.00
Loop 14192 - new_allocator.h:111-162 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 14210 - stl_uninitialized.h:236-236 - libgromacs_mpi.so.9.0.00.040.00
mkl_dft_def_transfer_ipp_mkl_errorlibmkl_def.so.20.040.00
compute_1d_small_fwdlibmkl_def.so.20.040.00
MPIR_Wait_impllibmpi.so.12.0.00.040.00
MPIDU_Init_shm_initlibmpi.so.12.0.00.040.00
MPIDU_Init_shm_barrierlibmpi.so.12.0.00.040.00
__GI___sched_setaffinity_newlibc.so.60.040.00
impi_malloclibmpi.so.12.0.00.040.00
MPIC_Isendlibmpi.so.12.0.00.040.00
mpi_combiner_2_hcoll_combinerlibmpi.so.12.0.00.040.00
_int_freelibc.so.60.040.00
MPIDIG_send_long_req_target_msg_cblibmpi.so.12.0.00.040.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.040.00
MPIDI_CH4_check_containerlibmpi.so.12.0.00.040.00
MPI_Sendrecvlibmpi.so.12.0.00.040.00
__kmpc_end_serialized_parallellibomp.so0.040.00
MPI_Alltoalllibmpi.so.12.0.00.040.00
gmx::InMemoryDeserializer::doInt(int*)libgromacs_mpi.so.9.0.00.040.00
_dl_relocate_objectld-linux-x86-64.so.20.040.00
do_lookup_xld-linux-x86-64.so.20.040.00
check_matchld-linux-x86-64.so.20.040.00
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