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Profiling node ins01.benchmarkcenter.megware.com - process 20303 - thread 20303

NameModuleCoverage (%)Time (s)
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.036.4914.48
MPIDI_SHMGR_Gatherlibmpi.so.12.0.018.307.26
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.010.644.22
MPID_Progress_waitlibmpi.so.12.0.04.831.91
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.03.391.35
.omp_outlined..2libgromacs_mpi.so.9.0.03.131.24
impi_shm_heap_progresslibmpi.so.12.0.02.811.11
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.02.230.89
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+1.950.77
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+0.740.29
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+0.740.29
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+0.740.29
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.420.16
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.330.13
Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0+0.710.28
Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0+0.710.28
Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0+0.710.28
Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.00.660.26
Loop 17642 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.00.050.02
Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0+0.500.20
Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0+0.500.20
Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0+0.480.19
Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.260.10
Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.210.08
Loop 17649 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.030.01
MPIDI_SHMI_progresslibmpi.so.12.0.02.210.87
f64xsubf128libm.so.61.930.76
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.01.690.67
erfcflibm.so.61.160.46
MPID_Progress_completion_count_getlibmpi.so.12.0.00.960.38
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.00.920.36
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+0.840.33
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.240.09
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.230.09
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.110.04
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.110.04
Loop 17447 - pme_solve.cpp:487-495 - libgromacs_mpi.so.9.0.00.030.01
Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.00.030.01
Loop 17444 - pme_solve.cpp:523-530 - libgromacs_mpi.so.9.0.00.030.01
Loop 17449 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.030.01
Loop 17450 - pme_solve.cpp:474-474 - libgromacs_mpi.so.9.0.00.030.01
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.010.00
Loop 17456 - pme_solve.cpp:442-453 - libgromacs_mpi.so.9.0.00.010.00
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.20.770.30
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.20.710.28
dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef >, bool)+libgromacs_mpi.so.9.0.00.670.26
Loop 17419 - pme_redistribute.cpp:455-468 - libgromacs_mpi.so.9.0.00.660.26
Loop 17421 - pme_redistribute.cpp:265-430 - libgromacs_mpi.so.9.0.00.010.00
do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef const>, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.590.23
Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0+0.590.23
Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.00.580.23
Loop 17426 - pme_redistribute.cpp:252-338 - libgromacs_mpi.so.9.0.00.010.00
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.540.21
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.530.21
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.9.0.00.470.18
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.470.18
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.470.18
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.470.18
mkl_dft_def_ownscDftFwd_Fact4_32fclibmkl_def.so.20.400.16
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.340.13
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.340.13
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.340.13
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.330.13
explibm.so.60.320.12
.omp_outlined.#0xc0af60+libgromacs_mpi.so.9.0.00.290.11
Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0+0.290.11
Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.00.290.11
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.280.11
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.200.08
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.190.07
mkl_dft_def_owns_cRealRecombine_32flibmkl_def.so.20.190.07
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.160.06
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.140.05
Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0+0.130.05
Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0+0.130.05
Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.00.130.05
gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)+libgromacs_mpi.so.9.0.00.130.05
Loop 17277 - pme_grid.cpp:191-256 - libgromacs_mpi.so.9.0.0+0.130.05
Loop 17280 - pme_grid.cpp:254-256 - libgromacs_mpi.so.9.0.00.130.05
copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.9.0.00.130.05
Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0+0.100.04
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.100.04
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.110.04
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.100.04
__memset_avx512_unaligned_ermslibc.so.60.100.04
unknown_functionlibgromacs_mpi.so.9.0.00.060.02
DftiComputeForwardlibmkl_intel_lp64.so.20.050.02
DftiComputeBackwardlibmkl_intel_lp64.so.20.050.02
mkl_dft_def_ippsFFTFwd_RToPerm_32flibmkl_def.so.20.050.02
wrap_periodic_pmegrid(gmx_pme_t const*, float*)+libgromacs_mpi.so.9.0.00.050.02
Loop 17322 - pme_grid.cpp:436-442 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 17323 - pme_grid.cpp:438-442 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 17325 - pme_grid.cpp:440-442 - libgromacs_mpi.so.9.0.00.030.01
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
compute_1d_small_fwdlibmkl_def.so.20.050.02
MPI_Recvlibmpi.so.12.0.00.050.02
mkl_dft_def_ippsFFTInv_CCSToR_32flibmkl_def.so.20.040.01
mkl_dft_def_ownscDftFwd_PrimeFact_32fclibmkl_def.so.20.040.01
mkl_dft_def_ippsDFTFwd_RToCCS_32flibmkl_def.so.20.040.01
mkl_dft_def_ippsDFTFwd_CToC_32fclibmkl_def.so.20.040.01
compute_1d_small_fwdlibmkl_def.so.20.040.01
MPI_Sendrecvlibmpi.so.12.0.00.040.01
mkl_dft_def_ippsDFTInv_CToC_32fclibmkl_def.so.20.030.01
mkl_serv_verbose_modelibmkl_core.so.20.030.01
gmx_fft_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.030.01
.omp_outlined..3#0xc01c30+libgromacs_mpi.so.9.0.00.030.01
Loop 14248 - pme_grid.cpp:529-539 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 14249 - pme_grid.cpp:535-539 - libgromacs_mpi.so.9.0.0+0.030.01
Loop 14251 - pme_grid.cpp:537-539 - libgromacs_mpi.so.9.0.00.030.01
compute_1d_small_bwdlibmkl_def.so.20.030.01
MPID_Progress_yieldlibmpi.so.12.0.00.030.01
MPIR_Waitalllibmpi.so.12.0.00.030.01
__GI___libc_malloclibc.so.60.030.01
MPIDIG_send_long_req_target_msg_cblibmpi.so.12.0.00.030.01
__kmp_fork_calllibomp.so0.030.01
__kmpc_fork_calllibomp.so0.030.01
.plt.sec@startlibm.so.60.030.01
gmx::SelectionParserSymbolIterator::operator++()libgromacs_mpi.so.9.0.00.010.00
gmx_parallel_3dfft_complex_limits(gmx_parallel_3dfft*, int*, int*, int*, int*)libgromacs_mpi.so.9.0.00.010.00
gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.010.00
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.9.0.00.010.00
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
compute_1d_small_bwdlibmkl_def.so.20.010.00
MPI_Waitalllibmpi.so.12.0.00.010.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.010.00
mkl_dft_def_ownscDftInv_Fact4_32fc@pltlibmkl_def.so.20.010.00
MPIC_Irecvlibmpi.so.12.0.00.010.00
int __kmp_barrier_template(barrier_type, int, int, unsigned long, void*, void (*)(void*, void*)) [clone .isra.33]libomp.so0.010.00
MPIU_Selection_find_entrylibmpi.so.12.0.00.010.00
MPIDIG_send_origin_cblibmpi.so.12.0.00.010.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.010.00
MPID_Progress_test_impllibmpi.so.12.0.00.010.00
__kmp_resume_if_soft_pausedlibomp.so0.010.00
MPIDI_GPU_request_completelibmpi.so.12.0.00.010.00
MPIDI_coll_selectlibmpi.so.12.0.00.010.00
MPI_Sendlibmpi.so.12.0.00.010.00
MPI_Isendlibmpi.so.12.0.00.010.00
strcmpld-linux-x86-64.so.20.010.00
___kmp_allocate_align(unsigned long, unsigned long)libomp.so0.010.00
mkl_dft_def_transfer_ipp_mkl_error@pltlibmkl_def.so.20.010.00
do_lookup_xld-linux-x86-64.so.20.010.00
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