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Profiling node ins01.benchmarkcenter.megware.com - process 20308 - thread 20308

NameModuleCoverage (%)Time (s)
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.035.4114.05
MPIDI_SHMGR_Gatherlibmpi.so.12.0.018.297.26
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.010.704.24
MPID_Progress_waitlibmpi.so.12.0.05.232.08
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.03.971.58
.omp_outlined..2libgromacs_mpi.so.9.0.03.401.35
impi_shm_heap_progresslibmpi.so.12.0.03.301.31
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.02.400.95
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+2.170.86
Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0+0.780.31
Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0+0.780.31
Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0+0.770.30
Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.430.17
Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.340.14
Loop 17649 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.010.00
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.9.0.00.710.28
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+0.680.27
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+0.680.27
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+0.680.27
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.430.17
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.250.10
MPIDI_SHMI_progresslibmpi.so.12.0.02.160.86
f64xsubf128libm.so.61.800.72
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.01.660.66
erfcflibm.so.61.420.57
MPID_Progress_completion_count_getlibmpi.so.12.0.01.030.41
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.20.820.33
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.00.810.32
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+0.730.29
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.200.08
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.190.08
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.130.05
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.080.03
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.060.03
Loop 17449 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.050.02
Loop 17444 - pme_solve.cpp:523-530 - libgromacs_mpi.so.9.0.00.010.00
Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.00.010.00
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.20.620.24
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.570.22
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.540.22
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.540.21
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.480.19
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.470.19
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.470.19
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.9.0.00.480.19
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.480.19
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.480.19
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.470.18
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.450.18
mkl_dft_def_ownscDftFwd_Fact4_32fclibmkl_def.so.20.340.13
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.280.11
do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef const>, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.250.10
Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0+0.240.10
Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.00.230.09
Loop 17423 - pme_redistribute.cpp:265-398 - libgromacs_mpi.so.9.0.00.010.00
explibm.so.60.250.10
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.210.08
dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef >, bool)+libgromacs_mpi.so.9.0.00.150.06
Loop 17419 - pme_redistribute.cpp:455-468 - libgromacs_mpi.so.9.0.00.150.06
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.150.06
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.130.05
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.130.05
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
mkl_dft_def_owns_cRealRecombine_32flibmkl_def.so.20.130.05
copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.9.0.00.100.04
Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0+0.080.03
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.080.03
mkl_dft_def_ownscDftFwd_PrimeFact_32fclibmkl_def.so.20.090.04
.omp_outlined.#0xc0af60+libgromacs_mpi.so.9.0.00.080.03
Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0+0.060.03
Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.00.060.03
mkl_dft_def_ippsFFTFwd_RToPerm_32flibmkl_def.so.20.050.02
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.050.02
gmx_fft_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.050.02
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
__memset_avx512_unaligned_ermslibc.so.60.050.02
MPIR_Waitalllibmpi.so.12.0.00.050.02
.omp_outlined..3#0xc01c30+libgromacs_mpi.so.9.0.00.040.01
Loop 14248 - pme_grid.cpp:529-539 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 14249 - pme_grid.cpp:535-539 - libgromacs_mpi.so.9.0.0+0.010.00
Loop 14251 - pme_grid.cpp:537-539 - libgromacs_mpi.so.9.0.00.010.00
compute_1d_small_bwdlibmkl_def.so.20.040.01
MPI_Sendlibmpi.so.12.0.00.040.01
mkl_dft_def_ippsFFTInv_CCSToR_32flibmkl_def.so.20.030.01
mkl_serv_verbose_modelibmkl_core.so.20.030.01
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.9.0.00.030.01
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.9.0.00.030.01
Loop 17204 - pme.cpp:1202-1414 - libgromacs_mpi.so.9.0.00.010.00
mkl_dft_def_transfer_ipp_mkl_errorlibmkl_def.so.20.030.01
compute_1d_small_fwdlibmkl_def.so.20.030.01
compute_1d_small_fwdlibmkl_def.so.20.030.01
MPIR_Sendrecv_replace_impllibmpi.so.12.0.00.030.01
MPIC_Irecvlibmpi.so.12.0.00.030.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.030.01
MPIDI_GPU_request_freelibmpi.so.12.0.00.030.01
MPIDI_GPU_request_completelibmpi.so.12.0.00.030.01
MPI_Sendrecvlibmpi.so.12.0.00.030.01
.plt.sec@startlibm.so.60.030.01
unknown_functionlibgromacs_mpi.so.9.0.00.030.01
DftiComputeBackwardlibmkl_intel_lp64.so.20.010.00
mkl_dft_def_ippsDFTInv_CCSToR_32flibmkl_def.so.20.010.00
mkl_dft_def_ippsDFTFwd_RToCCS_32flibmkl_def.so.20.010.00
mkl_dft_def_ippsDFTFwd_CToC_32fclibmkl_def.so.20.010.00
std::vector, gmx::DefaultInitializationAllocator, std::allocator > > >::_M_default_append(unsigned long)libgromacs_mpi.so.9.0.00.010.00
MPID_Progress_yieldlibmpi.so.12.0.00.010.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.010.00
wallcycleBarrier(gmx_wallcycle*)libgromacs_mpi.so.9.0.00.010.00
impi_malloclibmpi.so.12.0.00.010.00
MPIC_Isendlibmpi.so.12.0.00.010.00
.omp_outlined.#0xc018f0libgromacs_mpi.so.9.0.00.010.00
MPIDIG_send_long_req_target_msg_cblibmpi.so.12.0.00.010.00
__kmp_fork_calllibomp.so0.010.00
MPIDIG_get_context_indexlibmpi.so.12.0.00.010.00
MPI_Recvlibmpi.so.12.0.00.010.00
gmx::InMemoryDeserializer::doUChar(unsigned char*)libgromacs_mpi.so.9.0.00.010.00
_dl_relocate_objectld-linux-x86-64.so.20.010.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.010.00
do_lookup_xld-linux-x86-64.so.20.010.00
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