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Profiling node ins01.benchmarkcenter.megware.com - process 14271 - thread 14271

NameModuleCoverage (%)Time (s)
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.030.634.10
MPIDI_SHMGR_Gatherlibmpi.so.12.0.016.192.16
f64xsubf128libm.so.65.500.73
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.05.050.67
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.04.600.61
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+3.780.50
Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0+1.760.23
Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0+1.760.23
Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0+1.760.23
Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.900.12
Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.860.11
Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0+1.350.18
Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0+1.350.18
Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0+1.350.18
Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.01.350.18
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+0.670.09
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+0.670.09
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+0.670.09
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.370.05
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.300.04
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.04.530.61
erfcflibm.so.64.110.55
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.04.110.55
.omp_outlined..2libgromacs_mpi.so.9.0.03.960.53
MPID_Progress_waitlibmpi.so.12.0.02.540.34
impi_shm_heap_progresslibmpi.so.12.0.01.380.18
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.9.0.01.200.16
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+1.200.16
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.01.200.16
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.21.160.15
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.01.010.13
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+0.860.11
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.260.04
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.190.02
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.110.01
Loop 17447 - pme_solve.cpp:487-495 - libgromacs_mpi.so.9.0.00.070.01
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.070.01
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.070.01
Loop 17444 - pme_solve.cpp:523-530 - libgromacs_mpi.so.9.0.00.040.00
Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.00.040.00
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.930.12
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.860.11
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.820.11
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.820.11
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.820.11
MPIDI_SHMI_progresslibmpi.so.12.0.00.790.10
.omp_outlined.#0xc0af60+libgromacs_mpi.so.9.0.00.750.10
Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0+0.750.10
Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.00.410.05
Loop 1403 - pme_redistribute.cpp:111-118 - libgromacs_mpi.so.9.0.00.340.04
explibm.so.60.750.10
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.710.09
MPID_Progress_completion_count_getlibmpi.so.12.0.00.670.09
do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef const>, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.600.08
Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0+0.600.08
Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.00.520.07
Loop 17426 - pme_redistribute.cpp:252-338 - libgromacs_mpi.so.9.0.00.070.01
dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef >, bool)+libgromacs_mpi.so.9.0.00.600.08
Loop 17419 - pme_redistribute.cpp:455-468 - libgromacs_mpi.so.9.0.00.560.08
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.520.07
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.490.07
mkl_dft_def_ownscDftFwd_Fact4_32fclibmkl_def.so.20.490.07
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.20.490.07
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.370.05
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.300.04
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.300.04
mkl_dft_def_owns_cRealRecombine_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+0.150.02
Loop 17294 - pme_grid.cpp:117-127 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 17295 - pme_grid.cpp:120-127 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 17298 - pme_grid.cpp:123-127 - libgromacs_mpi.so.9.0.00.070.01
Loop 17289 - pme_grid.cpp:160-177 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17290 - pme_grid.cpp:163-177 - libgromacs_mpi.so.9.0.0+0.040.00
Loop 17293 - pme_grid.cpp:166-177 - libgromacs_mpi.so.9.0.00.040.00
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 17277 - pme_grid.cpp:191-256 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 17280 - pme_grid.cpp:254-256 - libgromacs_mpi.so.9.0.00.070.01
I_MPI_memcpy_sselibmpi.so.12.0.00.190.02
unknown_functionlibgromacs_mpi.so.9.0.00.190.02
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+0.070.01
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.070.01
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.150.02
Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0+0.110.01
Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.00.110.01
MPIDIG_send_origin_cblibmpi.so.12.0.00.150.02
mkl_dft_def_ippsFFTInv_CCSToR_32flibmkl_def.so.20.110.01
mkl_dft_def_ippsFFTFwd_RToPerm_32flibmkl_def.so.20.110.01
mkl_dft_def_ippsDFTInv_CToC_32fclibmkl_def.so.20.110.01
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.110.01
mkl_dft_def_ownscDftFwd_PrimeFact_32fclibmkl_def.so.20.070.01
.omp_outlined..3#0xc01c30+libgromacs_mpi.so.9.0.00.070.01
Loop 14248 - pme_grid.cpp:529-539 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 14249 - pme_grid.cpp:535-539 - libgromacs_mpi.so.9.0.0+0.070.01
Loop 14251 - pme_grid.cpp:537-539 - libgromacs_mpi.so.9.0.00.070.01
compute_1d_small_fwdlibmkl_def.so.20.070.01
MPIR_Waitalllibmpi.so.12.0.00.070.01
MPIC_Isendlibmpi.so.12.0.00.070.01
mpi_combiner_2_hcoll_combinerlibmpi.so.12.0.00.070.01
__GI___libc_malloclibc.so.60.070.01
MPIDI_GPU_request_freelibmpi.so.12.0.00.070.01
MPIDI_GPU_request_completelibmpi.so.12.0.00.070.01
MPI_Sendrecvlibmpi.so.12.0.00.070.01
__kmpc_barrierlibomp.so0.070.01
__kmpc_end_serialized_parallellibomp.so0.070.01
DftiComputeBackwardlibmkl_intel_lp64.so.20.040.00
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.040.00
mkl_dft_def_ippsDFTInv_CCSToR_32flibmkl_def.so.20.040.00
gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.040.00
wrap_periodic_pmegrid(gmx_pme_t const*, float*)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
gmx::constr_recur(gmx::ListOfLists const&, std::array const&, gmx::ArrayRef, bool, int, int, int, gmx::ArrayRef, float, float, float*, int*)libgromacs_mpi.so.9.0.00.040.00
compute_1d_small_bwdlibmkl_def.so.20.040.00
compute_1d_small_bwdlibmkl_def.so.20.040.00
compute_1d_small_fwdlibmkl_def.so.20.040.00
__memset_avx512_unaligned_ermslibc.so.60.040.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.040.00
MPIR_Request_completion_processinglibmpi.so.12.0.00.040.00
MPIDU_Init_shm_initlibmpi.so.12.0.00.040.00
MPIDU_Init_shm_barrierlibmpi.so.12.0.00.040.00
__kmpc_for_static_init_4libomp.so0.040.00
__calloclibc.so.60.040.00
MPIR_Alltoalllibmpi.so.12.0.00.040.00
MPIDIG_progress_compl_listlibmpi.so.12.0.00.040.00
__kmp_serialized_parallellibomp.so0.040.00
MPID_Progress_test_impllibmpi.so.12.0.00.040.00
__kmp_fork_calllibomp.so0.040.00
MPI_Alltoalllibmpi.so.12.0.00.040.00
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.040.00
__tls_get_addrld-linux-x86-64.so.20.040.00
_dl_relocate_objectld-linux-x86-64.so.20.040.00
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