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Profiling node ins01.benchmarkcenter.megware.com - process 14262 - thread 14262

NameModuleCoverage (%)Time (s)
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.030.524.03
MPIDI_SHMGR_Gatherlibmpi.so.12.0.015.412.03
f64xsubf128libm.so.65.940.78
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.05.910.78
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.05.340.70
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.04.770.63
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.04.320.57
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+3.670.48
Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0+1.670.22
Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0+1.670.22
Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0+1.670.22
Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.950.12
Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.720.09
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+1.060.14
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+1.060.14
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+1.060.14
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.640.08
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.420.05
Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0+0.950.12
Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0+0.950.12
Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0+0.950.12
Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.00.950.12
erfcflibm.so.63.980.52
.omp_outlined..2libgromacs_mpi.so.9.0.03.670.48
MPID_Progress_waitlibmpi.so.12.0.02.310.30
impi_shm_heap_progresslibmpi.so.12.0.02.160.28
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.01.060.14
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+0.980.13
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.270.03
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.230.03
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.190.02
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.150.02
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.080.01
Loop 17450 - pme_solve.cpp:474-474 - libgromacs_mpi.so.9.0.00.040.00
Loop 17447 - pme_solve.cpp:487-495 - 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.9.0.01.060.14
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.020.13
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.020.13
MPIDI_SHMI_progresslibmpi.so.12.0.00.980.13
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.950.12
.omp_outlined.#0xc0af60+libgromacs_mpi.so.9.0.00.870.11
Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0+0.870.11
Loop 1403 - pme_redistribute.cpp:111-118 - libgromacs_mpi.so.9.0.00.490.06
Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.00.380.05
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.20.830.11
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.720.09
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.720.09
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.720.09
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.680.09
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.610.08
explibm.so.60.610.08
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.20.570.07
do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef const>, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.570.07
Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0+0.570.07
Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.00.530.07
Loop 17423 - pme_redistribute.cpp:265-398 - libgromacs_mpi.so.9.0.00.040.00
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.490.06
dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef >, bool)+libgromacs_mpi.so.9.0.00.490.06
Loop 17419 - pme_redistribute.cpp:455-468 - libgromacs_mpi.so.9.0.00.490.06
MPID_Progress_completion_count_getlibmpi.so.12.0.00.490.06
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.450.06
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.420.05
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.300.04
mkl_dft_def_owns_cRealRecombine_32flibmkl_def.so.20.300.04
mkl_dft_def_ownscDftFwd_Fact4_32fclibmkl_def.so.20.270.03
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.270.03
gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)+libgromacs_mpi.so.9.0.00.190.02
Loop 17283 - pme_grid.cpp:80-177 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 17294 - pme_grid.cpp:117-127 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 17295 - pme_grid.cpp:120-127 - libgromacs_mpi.so.9.0.0+0.150.02
Loop 17298 - pme_grid.cpp:123-127 - libgromacs_mpi.so.9.0.00.150.02
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.150.02
copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.9.0.00.110.01
Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.110.01
compute_1d_small_fwdlibmkl_def.so.20.110.01
__memset_avx512_unaligned_ermslibc.so.60.110.01
I_MPI_memcpy_sselibmpi.so.12.0.00.110.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.110.01
MPIDIG_progress_compl_listlibmpi.so.12.0.00.110.01
MPI_Irecvlibmpi.so.12.0.00.110.01
DftiComputeForwardlibmkl_intel_lp64.so.20.080.01
mkl_dft_def_ippsFFTFwd_RToPerm_32flibmkl_def.so.20.080.01
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.080.01
MPI_Waitalllibmpi.so.12.0.00.080.01
MPIR_Sendrecv_impllibmpi.so.12.0.00.080.01
mpi_combiner_2_hcoll_combinerlibmpi.so.12.0.00.080.01
MPIDIG_dequeue_unexplibmpi.so.12.0.00.080.01
MPIDI_GPU_request_freelibmpi.so.12.0.00.080.01
MPI_Recvlibmpi.so.12.0.00.080.01
mkl_dft_def_ownscDftFwd_PrimeFact_32fclibmkl_def.so.20.040.00
mkl_dft_def_ippsDFTFwd_CToC_32fclibmkl_def.so.20.040.00
PmeAtomComm::setNumAtoms(int)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
Loop 17390 - pme_only.cpp:178-860 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17389 - pme_only.cpp:178-860 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17386 - pme_only.cpp:178-860 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17409 - pme_only.cpp:588-609 - libgromacs_mpi.so.9.0.00.040.00
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.040.00
Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.00.040.00
.omp_outlined..49libgromacs_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
compute_1d_small_bwdlibmkl_def.so.20.040.00
MPIR_Sendrecv_replace_impllibmpi.so.12.0.00.040.00
wallcycleBarrier(gmx_wallcycle*)libgromacs_mpi.so.9.0.00.040.00
MPIR_Request_completion_processinglibmpi.so.12.0.00.040.00
__GI___libc_readlibc.so.60.040.00
MPIC_Irecvlibmpi.so.12.0.00.040.00
__GI___libc_freelibc.so.60.040.00
__GI___libc_malloclibc.so.60.040.00
__kmp_serialized_parallellibomp.so0.040.00
__kmp_push_num_threadslibomp.so0.040.00
MPIDI_GPU_request_completelibmpi.so.12.0.00.040.00
MPIDI_coll_selectlibmpi.so.12.0.00.040.00
MPI_Sendrecvlibmpi.so.12.0.00.040.00
adler32libmpi.so.12.0.00.040.00
check_matchld-linux-x86-64.so.20.040.00
unknown_functionlibgromacs_mpi.so.9.0.00.040.00
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