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Profiling node ins01.benchmarkcenter.megware.com - process 14370 - thread 14370

NameModuleCoverage (%)Time (s)
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.029.243.90
MPIDI_SHMGR_Gatherlibmpi.so.12.0.016.042.14
f64xsubf128libm.so.66.410.85
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.05.770.77
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.05.100.68
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.04.910.65
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+4.120.55
Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0+1.870.25
Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0+1.870.25
Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0+1.870.25
Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.01.050.14
Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.820.11
Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0+1.270.17
Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0+1.270.17
Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0+1.270.17
Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.01.270.17
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.710.09
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.260.04
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.04.610.61
.omp_outlined..2libgromacs_mpi.so.9.0.04.310.57
erfcflibm.so.63.750.50
MPID_Progress_waitlibmpi.so.12.0.02.440.32
impi_shm_heap_progresslibmpi.so.12.0.01.870.25
MPIDI_SHMI_progresslibmpi.so.12.0.01.240.17
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.20.970.13
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.9.0.00.970.13
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.970.13
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.970.13
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.970.13
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.00.940.12
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+0.710.09
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.300.04
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.190.02
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.070.01
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.040.00
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.040.00
Loop 17454 - pme_solve.cpp:458-469 - libgromacs_mpi.so.9.0.00.040.00
Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.00.040.00
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.20.860.12
explibm.so.60.750.10
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.640.09
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.640.09
MPID_Progress_completion_count_getlibmpi.so.12.0.00.450.06
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.450.06
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.450.06
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.450.06
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.410.05
.omp_outlined.#0xc0af60+libgromacs_mpi.so.9.0.00.410.05
Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0+0.410.06
Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.00.220.03
Loop 1403 - pme_redistribute.cpp:111-118 - libgromacs_mpi.so.9.0.00.190.02
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.340.04
dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef >, bool)+libgromacs_mpi.so.9.0.00.340.04
Loop 17419 - pme_redistribute.cpp:455-468 - 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
mkl_dft_def_owns_cRealRecombine_32flibmkl_def.so.20.300.04
do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef const>, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.260.04
Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0+0.260.04
Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.00.260.04
.plt.sec@startlibm.so.60.260.04
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.220.03
gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)+libgromacs_mpi.so.9.0.00.220.03
Loop 17283 - pme_grid.cpp:80-177 - libgromacs_mpi.so.9.0.0+0.190.03
Loop 17289 - pme_grid.cpp:160-177 - libgromacs_mpi.so.9.0.0+0.110.02
Loop 17290 - pme_grid.cpp:163-177 - libgromacs_mpi.so.9.0.0+0.110.02
Loop 17293 - pme_grid.cpp:166-177 - libgromacs_mpi.so.9.0.00.110.02
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 17294 - pme_grid.cpp:117-127 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17295 - pme_grid.cpp:120-127 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17298 - pme_grid.cpp:123-127 - libgromacs_mpi.so.9.0.00.040.00
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.190.02
copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.9.0.00.150.02
Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.150.02
__memset_avx512_unaligned_ermslibc.so.60.150.02
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.150.02
I_MPI_memcpy_sselibmpi.so.12.0.00.150.02
mkl_dft_def_ownscDftFwd_PrimeFact_32fclibmkl_def.so.20.110.02
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.110.02
Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.00.070.01
compute_1d_small_fwdlibmkl_def.so.20.110.02
MPIDIG_progress_compl_listlibmpi.so.12.0.00.110.02
DftiComputeForwardlibmkl_intel_lp64.so.20.070.01
mkl_dft_def_ippsFFTFwd_RToPerm_32flibmkl_def.so.20.070.01
mkl_serv_verbose_modelibmkl_core.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
MPIR_Sendrecv_impllibmpi.so.12.0.00.070.01
MPIR_Sendrecv_replace_impllibmpi.so.12.0.00.070.01
MPIC_Irecvlibmpi.so.12.0.00.070.01
MPIDIG_send_long_req_target_msg_cblibmpi.so.12.0.00.070.01
MPIDI_GPU_request_freelibmpi.so.12.0.00.070.01
MPIDI_GPU_request_completelibmpi.so.12.0.00.070.01
_dl_relocate_objectld-linux-x86-64.so.20.070.01
unknown_functionlibgromacs_mpi.so.9.0.00.070.01
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.040.00
mkl_dft_def_ippsDFTInv_CCSToR_32flibmkl_def.so.20.040.00
mkl_dft_def_ippsDFTInv_CToC_32fclibmkl_def.so.20.040.00
mkl_dft_def_ippsDFTFwd_CToC_32fclibmkl_def.so.20.040.00
std::vector > >::_M_default_append(unsigned long)libgromacs_mpi.so.9.0.00.040.00
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.9.0.00.040.00
Loop 17204 - pme.cpp:1202-1414 - 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
minCellSizeForAtomDisplacement(gmx_mtop_t const&, t_inputrec const&, gmx::ArrayRef, float, ChanceTarget)libgromacs_mpi.so.9.0.00.040.00
compute_1d_small_fwdlibmkl_def.so.20.040.00
compute_1d_small_bwdlibmkl_def.so.20.040.00
MPIR_Wait_impllibmpi.so.12.0.00.040.00
MPI_Waitalllibmpi.so.12.0.00.040.00
MPIR_Waitalllibmpi.so.12.0.00.040.00
mkl_dft_def_ownscDftInv_Fact4_32fc@pltlibmkl_def.so.20.040.00
__GI___fstat64libc.so.60.040.00
inflate_fastlibmpi.so.12.0.00.040.00
MPIC_Waitalllibmpi.so.12.0.00.040.00
mpi_combiner_2_hcoll_combinerlibmpi.so.12.0.00.040.00
__kmp_push_current_task_to_threadlibomp.so0.040.00
MPIR_Alltoalllibmpi.so.12.0.00.040.00
MPIDIG_dequeue_unexplibmpi.so.12.0.00.040.00
__kmp_serialized_parallellibomp.so0.040.00
__kmp_fork_calllibomp.so0.040.00
MPIDI_coll_invokelibmpi.so.12.0.00.040.00
MPI_Sendrecvlibmpi.so.12.0.00.040.00
MPI_Isendlibmpi.so.12.0.00.040.00
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.040.00
gmx::InMemoryDeserializer::doInt(int*)libgromacs_mpi.so.9.0.00.040.00
__I_MPI__intel_fast_memcpylibmpifort.so.12.0.00.040.00
_dl_lookup_symbol_xld-linux-x86-64.so.20.040.00
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