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Profiling node ins01.benchmarkcenter.megware.com - process 19820 - thread 19820

NameModuleCoverage (%)Time (s)
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.040.3820.72
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.011.445.87
MPID_Progress_waitlibmpi.so.12.0.05.782.96
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.05.352.74
.omp_outlined..2libgromacs_mpi.so.9.0.04.772.45
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.03.962.03
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+3.631.86
Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0+1.260.64
Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0+1.260.64
Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0+1.260.64
Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.01.220.62
Loop 17642 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.00.040.02
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+1.190.61
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+1.190.61
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+1.180.60
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.650.33
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.530.27
Loop 17637 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.010.00
Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0+1.180.60
Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0+1.180.60
Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0+1.140.58
Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.570.29
Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.570.29
Loop 17649 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.040.02
MPIDI_SHMGR_Gatherlibmpi.so.12.0.03.581.84
impi_shm_heap_progresslibmpi.so.12.0.03.511.80
MPIDI_SHMI_progresslibmpi.so.12.0.02.301.18
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.01.420.73
f64xsubf128libm.so.61.390.71
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.01.370.70
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+1.260.64
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.270.14
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.260.13
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.250.13
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.230.12
Loop 17444 - pme_solve.cpp:523-530 - libgromacs_mpi.so.9.0.00.090.04
Loop 17449 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.040.02
Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.00.040.02
Loop 17454 - pme_solve.cpp:458-469 - libgromacs_mpi.so.9.0.00.030.01
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.020.01
Loop 17450 - pme_solve.cpp:474-474 - libgromacs_mpi.so.9.0.00.010.00
Loop 17447 - pme_solve.cpp:487-495 - libgromacs_mpi.so.9.0.00.010.00
erfcflibm.so.61.080.55
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.21.070.55
MPID_Progress_completion_count_getlibmpi.so.12.0.01.000.51
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.20.950.48
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.910.46
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.820.42
do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef const>, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.760.39
Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0+0.760.39
Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.00.760.39
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.680.35
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.670.34
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.660.34
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.650.33
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.650.33
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.650.33
dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef >, bool)+libgromacs_mpi.so.9.0.00.510.26
Loop 17419 - pme_redistribute.cpp:455-468 - libgromacs_mpi.so.9.0.00.510.26
mkl_dft_def_ownscDftFwd_Fact4_32fclibmkl_def.so.20.480.25
.omp_outlined.#0xc0af60+libgromacs_mpi.so.9.0.00.470.24
Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0+0.470.24
Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.00.470.24
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.330.17
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.310.16
mkl_dft_def_owns_cRealRecombine_32flibmkl_def.so.20.300.15
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.9.0.00.300.15
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.300.15
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.300.15
copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.9.0.00.210.11
Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0+0.170.08
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.170.08
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.200.10
Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0+0.200.10
Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0+0.200.10
Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.00.200.10
mkl_dft_def_ownscDftFwd_PrimeFact_32fclibmkl_def.so.20.170.08
mkl_dft_def_ippsFFTInv_CCSToR_32flibmkl_def.so.20.140.07
__memset_avx512_unaligned_ermslibc.so.60.140.07
explibm.so.60.140.07
DftiComputeBackwardlibmkl_intel_lp64.so.20.120.06
gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)+libgromacs_mpi.so.9.0.00.090.04
Loop 17277 - pme_grid.cpp:191-256 - libgromacs_mpi.so.9.0.0+0.080.04
Loop 17280 - pme_grid.cpp:254-256 - libgromacs_mpi.so.9.0.00.080.04
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.080.04
gmx_fft_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.080.04
wrap_periodic_pmegrid(gmx_pme_t const*, float*)+libgromacs_mpi.so.9.0.00.080.04
Loop 17322 - pme_grid.cpp:436-442 - libgromacs_mpi.so.9.0.0+0.070.04
Loop 17323 - pme_grid.cpp:438-442 - libgromacs_mpi.so.9.0.0+0.070.04
Loop 17325 - pme_grid.cpp:440-442 - libgromacs_mpi.so.9.0.00.070.04
Loop 17317 - pme_grid.cpp:449-455 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 17318 - pme_grid.cpp:451-455 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 17316 - pme_grid.cpp:453-455 - libgromacs_mpi.so.9.0.00.010.00
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.080.04
DftiComputeForwardlibmkl_intel_lp64.so.20.070.04
mkl_dft_def_ippsDFTInv_CToC_32fclibmkl_def.so.20.070.04
.omp_outlined..3#0xc01c30+libgromacs_mpi.so.9.0.00.060.03
Loop 14248 - pme_grid.cpp:529-539 - libgromacs_mpi.so.9.0.0+0.060.03
Loop 14249 - pme_grid.cpp:535-539 - libgromacs_mpi.so.9.0.0+0.060.03
Loop 14251 - pme_grid.cpp:537-539 - libgromacs_mpi.so.9.0.00.060.03
unknown_functionlibgromacs_mpi.so.9.0.00.060.03
compute_1d_small_bwdlibmkl_def.so.20.050.02
compute_1d_small_fwdlibmkl_def.so.20.050.02
compute_1d_small_bwdlibmkl_def.so.20.050.02
mkl_dft_def_ippsFFTFwd_RToPerm_32flibmkl_def.so.20.040.02
mkl_dft_def_ippsDFTInv_CCSToR_32flibmkl_def.so.20.040.02
MPIDIG_send_origin_cblibmpi.so.12.0.00.040.02
mkl_serv_verbose_modelibmkl_core.so.20.030.01
gmx_fft_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.030.01
mkl_dft_def_transfer_ipp_mkl_errorlibmkl_def.so.20.030.01
MPIR_Waitalllibmpi.so.12.0.00.030.01
I_MPI_memcpy_sselibmpi.so.12.0.00.030.01
MPIDI_GPU_request_freelibmpi.so.12.0.00.030.01
__kmpc_end_serialized_parallellibomp.so0.030.01
mkl_dft_def_ippsDFTFwd_RToCCS_32flibmkl_def.so.20.020.01
mkl_dft_def_ippsDFTFwd_CToC_32fclibmkl_def.so.20.020.01
gmx_parallel_3dfft_execute(gmx_parallel_3dfft*, gmx_fft_direction, int, gmx_wallcycle*)libgromacs_mpi.so.9.0.00.020.01
gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.020.01
gmx_pme_do(gmx_pme_t*, gmx::ArrayRef const>, gmx::ArrayRef >, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::A...+libgromacs_mpi.so.9.0.00.020.01
Loop 17204 - pme.cpp:1202-1414 - libgromacs_mpi.so.9.0.00.020.01
compute_1d_small_fwdlibmkl_def.so.20.020.01
MPIC_Irecvlibmpi.so.12.0.00.020.01
mpi_combiner_2_hcoll_combinerlibmpi.so.12.0.00.020.01
__GI___libc_malloclibc.so.60.020.01
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.020.01
__kmp_serialized_parallellibomp.so0.020.01
MPI_Sendrecvlibmpi.so.12.0.00.020.01
MPI_Recvlibmpi.so.12.0.00.020.01
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.020.01
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.9.0.00.010.00
Loop 17390 - pme_only.cpp:178-860 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 17389 - pme_only.cpp:178-860 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 17386 - pme_only.cpp:178-860 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 17409 - pme_only.cpp:588-609 - libgromacs_mpi.so.9.0.00.010.00
gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*)+libgromacs_mpi.so.9.0.00.010.00
Loop 14353 - constraintrange.cpp:79-152 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 14356 - constraintrange.cpp:83-85 - libgromacs_mpi.so.9.0.00.010.00
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)libgromacs_mpi.so.9.0.00.010.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.010.00
MPIR_Request_completion_processinglibmpi.so.12.0.00.010.00
MPIDU_Init_shm_barrierlibmpi.so.12.0.00.010.00
MPIC_Isendlibmpi.so.12.0.00.010.00
_int_freelibc.so.60.010.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.010.00
__kmp_join_calllibomp.so0.010.00
MPIDI_GPU_request_completelibmpi.so.12.0.00.010.00
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