options

Profiling node ins01.benchmarkcenter.megware.com - process 21142 - thread 21142

NameModuleCoverage (%)Time (s)
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.026.184.29
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.012.762.09
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+10.991.80
Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0+8.031.31
Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0+8.031.31
Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0+8.031.31
Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.06.991.14
Loop 17642 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.01.040.17
Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0+1.950.32
Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0+1.950.32
Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0+1.830.30
Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.980.16
Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.850.14
Loop 17649 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.120.02
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+1.010.17
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+1.010.17
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+0.820.13
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.430.07
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.400.07
Loop 17637 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.180.03
MPIDI_SHMGR_Gatherlibmpi.so.12.0.012.081.98
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.05.800.95
f64xsubf128libm.so.64.640.76
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.04.550.75
.omp_outlined..2libgromacs_mpi.so.9.0.04.150.68
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.04.030.66
MPID_Progress_waitlibmpi.so.12.0.03.360.55
erfcflibm.so.63.330.55
impi_shm_heap_progresslibmpi.so.12.0.01.860.30
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.01.310.21
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+1.250.20
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.270.04
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.240.04
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.210.03
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.210.03
Loop 17444 - pme_solve.cpp:523-530 - libgromacs_mpi.so.9.0.00.180.03
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.030.00
Loop 17449 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.030.00
Loop 17454 - pme_solve.cpp:458-469 - libgromacs_mpi.so.9.0.00.030.00
Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.00.030.00
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.21.070.17
do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef const>, gmx::ArrayRef)+libgromacs_mpi.so.9.0.01.010.17
Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0+1.010.17
Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.01.010.17
MPIDI_SHMI_progresslibmpi.so.12.0.00.920.15
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.20.880.15
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.9.0.00.880.15
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.880.15
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.880.15
dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef >, bool)+libgromacs_mpi.so.9.0.00.850.14
Loop 17419 - pme_redistribute.cpp:455-468 - libgromacs_mpi.so.9.0.00.850.14
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.700.12
.omp_outlined.#0xc0af60+libgromacs_mpi.so.9.0.00.700.12
Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0+0.700.12
Loop 1403 - pme_redistribute.cpp:111-118 - libgromacs_mpi.so.9.0.00.430.07
Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.00.270.04
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.670.11
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.670.11
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.670.11
MPID_Progress_completion_count_getlibmpi.so.12.0.00.610.10
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.580.09
explibm.so.60.490.08
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.430.07
mkl_dft_def_ownscDftFwd_Fact4_32fclibmkl_def.so.20.400.07
I_MPI_memcpy_sselibmpi.so.12.0.00.400.07
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.370.06
mkl_dft_def_ownscDftFwd_PrimeFact_32fclibmkl_def.so.20.340.06
gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)+libgromacs_mpi.so.9.0.00.310.05
Loop 17283 - pme_grid.cpp:80-177 - libgromacs_mpi.so.9.0.0+0.120.02
Loop 17294 - pme_grid.cpp:117-127 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 17295 - pme_grid.cpp:120-127 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 17298 - pme_grid.cpp:123-127 - libgromacs_mpi.so.9.0.00.060.01
Loop 17289 - pme_grid.cpp:160-177 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 17290 - pme_grid.cpp:163-177 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 17293 - pme_grid.cpp:166-177 - libgromacs_mpi.so.9.0.00.030.00
Loop 17284 - pme_grid.cpp:160-172 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 17285 - pme_grid.cpp:163-172 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 17288 - pme_grid.cpp:166-172 - libgromacs_mpi.so.9.0.00.030.00
Loop 17282 - pme_grid.cpp:191-247 - libgromacs_mpi.so.9.0.00.030.00
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.270.05
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.270.04
mkl_dft_def_owns_cRealRecombine_32flibmkl_def.so.20.240.04
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.210.04
Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0+0.180.03
Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0+0.180.03
Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.00.180.03
copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.9.0.00.210.03
Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0+0.180.03
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.180.03
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.180.03
unknown_functionlibgromacs_mpi.so.9.0.00.180.03
compute_1d_small_fwdlibmkl_def.so.20.150.03
.plt.sec@startlibm.so.60.150.03
wrap_periodic_pmegrid(gmx_pme_t const*, float*)+libgromacs_mpi.so.9.0.00.120.02
Loop 17322 - pme_grid.cpp:436-442 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 17323 - pme_grid.cpp:438-442 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 17325 - pme_grid.cpp:440-442 - libgromacs_mpi.so.9.0.00.060.01
MPIC_Isendlibmpi.so.12.0.00.120.02
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.120.02
MPIDIG_send_origin_cblibmpi.so.12.0.00.120.02
MPIDIG_progress_compl_listlibmpi.so.12.0.00.120.02
DftiComputeForwardlibmkl_intel_lp64.so.20.090.02
DftiComputeBackwardlibmkl_intel_lp64.so.20.090.02
.omp_outlined..3#0xc01c30+libgromacs_mpi.so.9.0.00.090.02
Loop 14248 - pme_grid.cpp:529-539 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 14249 - pme_grid.cpp:535-539 - libgromacs_mpi.so.9.0.0+0.060.01
Loop 14251 - pme_grid.cpp:537-539 - libgromacs_mpi.so.9.0.00.060.01
__memset_avx512_unaligned_ermslibc.so.60.090.02
MPIR_Waitalllibmpi.so.12.0.00.090.02
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.090.02
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.9.0.00.060.01
.omp_outlined..49libgromacs_mpi.so.9.0.00.060.01
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.9.0.00.060.01
Loop 14212 - calc_verletbuf.cpp:169-404 - libgromacs_mpi.so.9.0.0+0.030.00
Loop 14218 - calc_verletbuf.cpp:169-381 - libgromacs_mpi.so.9.0.00.030.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.060.01
MPI_Sendrecvlibmpi.so.12.0.00.060.01
MPI_Sendlibmpi.so.12.0.00.060.01
MPI_Recvlibmpi.so.12.0.00.060.01
mkl_dft_def_ippsFFTInv_CCSToR_32flibmkl_def.so.20.030.00
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.030.00
mkl_dft_def_ippsDFTFwd_RToCCS_32flibmkl_def.so.20.030.00
gmx_fft_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.030.00
gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.030.00
gmx_fft_many_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.030.00
PmeAtomComm::setNumAtoms(int)libgromacs_mpi.so.9.0.00.030.00
mkl_dft_def_transfer_ipp_mkl_errorlibmkl_def.so.20.030.00
compute_1d_small_fwdlibmkl_def.so.20.030.00
compute_1d_small_bwdlibmkl_def.so.20.030.00
MPID_Progress_yieldlibmpi.so.12.0.00.030.00
syscalllibc.so.60.030.00
MPIC_Irecvlibmpi.so.12.0.00.030.00
mpi_combiner_2_hcoll_combinerlibmpi.so.12.0.00.030.00
mkl_dft_def_ownscDftFwd_Fact4_32fc@pltlibmkl_def.so.20.030.00
__GI___libc_malloclibc.so.60.030.00
MPIDI_GPU_request_freelibmpi.so.12.0.00.030.00
MPIDI_GPU_request_completelibmpi.so.12.0.00.030.00
MPIDI_coll_invokelibmpi.so.12.0.00.030.00
MPI_Irecvlibmpi.so.12.0.00.030.00
__kmpc_barrierlibomp.so0.030.00
__kmpc_end_serialized_parallellibomp.so0.030.00
MPI_Alltoalllibmpi.so.12.0.00.030.00
MPIR_Alltoall_intra_scattered_impllibmpi.so.12.0.00.030.00
gmx::InMemoryDeserializer::doInt(int*)libgromacs_mpi.so.9.0.00.030.00
gmx_omp_get_thread_num()libgromacs_mpi.so.9.0.00.030.00
__tls_get_addrld-linux-x86-64.so.20.030.00
_dl_relocate_objectld-linux-x86-64.so.20.030.00
do_lookup_xld-linux-x86-64.so.20.030.00
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