options

Profiling node ins01.benchmarkcenter.megware.com - process 17805 - thread 17805

NameModuleCoverage (%)Time (s)
void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)0>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (...+libgromacs_mpi.so.9.0.053.72133.65
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+52.65130.96
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.035.2587.69
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.013.4133.35
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.513.74
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.213.01
Loop 835 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.01.172.91
Loop 836 - simd_kernel.h:510-513 - libgromacs_mpi.so.9.0.00.100.24
void gmx::nbnxmKernelSimd<(KernelLayout)1, (gmx::KernelCoulombType)1, (VdwCutoffCheck)0, (LJCombinationRule)1, (InteractionModifiers)1, (LJEwald)0, (EnergyOutput)1>(NbnxnPairlistCpu const*, nbnxn_atomdata_t const*, interaction_const_t const*, float const (...+libgromacs_mpi.so.9.0.09.4323.47
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+9.3023.14
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.06.2815.61
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.02.416.00
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.260.64
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.190.47
Loop 842 - simd_kernel.h:518-518 - libgromacs_mpi.so.9.0.00.150.38
Loop 843 - simd_kernel.h:510-513 - libgromacs_mpi.so.9.0.00.010.03
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.03.629.01
.omp_outlined..2libgromacs_mpi.so.9.0.03.398.43
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.02.626.51
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+2.516.23
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+0.912.27
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+0.912.27
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+0.892.22
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.481.20
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.411.02
Loop 17637 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.020.05
Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0+0.852.12
Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0+0.852.12
Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0+0.852.12
Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.00.842.09
Loop 17642 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.00.010.03
Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0+0.741.84
Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0+0.741.84
Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0+0.731.81
Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.370.93
Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.360.88
Loop 17649 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.010.02
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.02.155.36
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.02.145.32
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.283.18
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.283.18
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.283.18
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.283.18
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.283.18
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.283.18
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+1.283.18
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.132.81
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+1.132.81
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.411.01
Loop 1763 - pairlist.cpp:3518-3520 - libgromacs_mpi.so.9.0.00.340.85
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.200.49
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.180.45
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.060.14
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.040.10
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.030.06
Loop 1768 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.010.03
Loop 1770 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.000.00
Loop 1771 - pairlist.cpp:2868-3308 - libgromacs_mpi.so.9.0.0+0.000.00
Loop 1772 - pairlist.cpp:2883-2886 - libgromacs_mpi.so.9.0.00.000.00
Loop 1767 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.010.03
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.000.01
Loop 1744 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.040.09
Loop 1747 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.030.07
Loop 1748 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.030.07
Loop 1745 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.010.02
Loop 1746 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.010.02
Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.00.020.05
Loop 1776 - pairlist.cpp:2092-2096 - libgromacs_mpi.so.9.0.00.010.03
Loop 1773 - pairlist.cpp:2099-2101 - libgromacs_mpi.so.9.0.00.010.02
Loop 1779 - stl_algobase.h:911-912 - libgromacs_mpi.so.9.0.00.000.01
Loop 1774 - pairlist.cpp:2099-2101 - libgromacs_mpi.so.9.0.00.000.00
Loop 1775 - pairlist.cpp:2092-2096 - libgromacs_mpi.so.9.0.00.000.00
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.01.162.88
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.591.46
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.591.46
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.591.46
.omp_outlined..37+libgromacs_mpi.so.9.0.01.062.64
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.461.14
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.210.52
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.190.48
Loop 14922 - lincs.cpp:1205-1207 - libgromacs_mpi.so.9.0.00.020.04
Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0+0.200.50
Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.00.200.50
Loop 14923 - lincs.cpp:1146-1148 - libgromacs_mpi.so.9.0.00.020.05
Loop 14914 - lincs.cpp:1265-1273 - libgromacs_mpi.so.9.0.00.020.05
Loop 14918 - lincs.cpp:1245-1245 - libgromacs_mpi.so.9.0.00.010.01
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.01.052.61
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+1.042.59
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.01.042.59
gmx::csettle(gmx::SettleData const&, int, int, t_pbc const*, gmx::ArrayRefWithPadding const>, gmx::ArrayRefWithPadding >, float, gmx::ArrayRefWithPadding >, bool, float (*) [3], bool*)+libgromacs_mpi.so.9.0.01.002.48
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.912.25
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.090.23
do_pairs(int, int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float const*, float*, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, ...+libgromacs_mpi.so.9.0.00.952.36
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.310.77
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.190.47
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.190.47
std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayR...+libgromacs_mpi.so.9.0.00.922.30
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.120.31
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.120.31
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.00.832.07
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+0.761.89
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.190.46
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.160.39
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.140.34
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.130.33
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.040.10
Loop 17444 - pme_solve.cpp:523-530 - libgromacs_mpi.so.9.0.00.030.08
Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.00.020.06
Loop 17449 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.010.03
Loop 17447 - pme_solve.cpp:487-495 - libgromacs_mpi.so.9.0.00.010.02
Loop 17450 - pme_solve.cpp:474-474 - libgromacs_mpi.so.9.0.00.010.02
Loop 17456 - pme_solve.cpp:442-453 - libgromacs_mpi.so.9.0.00.010.01
Loop 17454 - pme_solve.cpp:458-469 - libgromacs_mpi.so.9.0.00.010.01
std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::Array...+libgromacs_mpi.so.9.0.00.832.05
Loop 16790 - bonded.cpp:1151-1185 - libgromacs_mpi.so.9.0.0+0.050.11
Loop 16791 - bonded.cpp:1157-1178 - libgromacs_mpi.so.9.0.00.050.11
__memset_avx512_unaligned_ermslibc.so.60.822.03
f64xsubf128libm.so.60.701.73
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.20.671.66
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.20.641.60
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.00.501.25
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.501.24
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.491.21
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.00.481.20
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.471.18
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.471.17
.omp_outlined..70+libgromacs_mpi.so.9.0.00.421.04
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.350.88
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.060.16
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.411.01
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.411.01
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.411.01
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.390.97
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.390.96
erfcflibm.so.60.360.90
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.330.83
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.320.80
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.280.70
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.290.71
do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef const>, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.280.69
Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0+0.280.68
Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.00.280.68
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.280.68
mkl_dft_def_owns_cRealRecombine_32flibmkl_def.so.20.260.64
.omp_outlined..28+libgromacs_mpi.so.9.0.00.260.64
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.260.64
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.260.64
mkl_dft_def_ownscDftFwd_Fact4_32fclibmkl_def.so.20.260.63
MPID_Progress_waitlibmpi.so.12.0.00.260.63
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.250.62
Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0+0.240.59
Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0+0.240.59
Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.00.240.59
dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef >, bool)+libgromacs_mpi.so.9.0.00.240.60
Loop 17420 - pme_redistribute.cpp:436-449 - libgromacs_mpi.so.9.0.00.240.60
.omp_outlined.#0xc0af60+libgromacs_mpi.so.9.0.00.240.58
Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0+0.240.58
Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.00.240.58
atanflibm.so.60.200.49
pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*)libgromacs_mpi.so.9.0.00.160.39
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.150.37
dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*)libgromacs_mpi.so.9.0.00.150.37
bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*)libgromacs_mpi.so.9.0.00.140.35
impi_shm_heap_progresslibmpi.so.12.0.00.140.34
std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::angles<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, ...+libgromacs_mpi.so.9.0.00.130.33
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.130.33
int assignInteractionsForAtom(AtomIndexSet const&, reverse_ilist_t const&, gmx_ga2la_t const&, gmx_domdec_zones_t const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef const>, InteractionDefinitions*, int, gmx::D...+libgromacs_mpi.so.9.0.00.130.32
Loop 3351 - localtopology.cpp:323-577 - libgromacs_mpi.so.9.0.0+0.050.13
Loop 3355 - localtopology.cpp:506-531 - libgromacs_mpi.so.9.0.00.050.13
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.130.32
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.120.31
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.120.31
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.100.25
Loop 2994 - domdec.cpp:426-435 - libgromacs_mpi.so.9.0.00.020.06
gmx::ThreadForceBuffer::clearForcesAndEnergies()+libgromacs_mpi.so.9.0.00.120.31
Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.00.120.31
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.120.30
copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.9.0.00.120.29
Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0+0.100.24
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.100.24
MPIDI_SHMI_progresslibmpi.so.12.0.00.120.29
void do_dih_fup<(BondedKernelFlavor)2>(int, int, int, int, float, float*, float*, float*, float*, float*, float (*) [4], float (*) [3], t_pbc const*, float const (*) [3], int, int, int)libgromacs_mpi.so.9.0.00.110.27
__acosf_finitelibm.so.60.100.26
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.9.0.00.100.25
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.090.24
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.090.24
.omp_outlined..65+libgromacs_mpi.so.9.0.00.100.24
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.100.24
.omp_outlined..17+libgromacs_mpi.so.9.0.00.090.23
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.070.16
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.050.12
Loop 4167 - threaded_force_buffer.cpp:200-200 - libgromacs_mpi.so.9.0.00.010.02
Loop 4170 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.010.02
.omp_outlined..4+libgromacs_mpi.so.9.0.00.090.23
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.090.23
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.090.23
std::enable_if<((BondedKernelFlavor)0)==((BondedKernelFlavor)0), float>::type (anonymous namespace)::rbdihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::Array...+libgromacs_mpi.so.9.0.00.080.20
Loop 16803 - bonded.cpp:2179-2256 - libgromacs_mpi.so.9.0.0+0.010.03
Loop 16804 - bonded.cpp:2185-2213 - libgromacs_mpi.so.9.0.00.010.03
mkl_dft_def_ownscDftFwd_PrimeFact_32fclibmkl_def.so.20.080.20
compute_1d_small_bwdlibmkl_def.so.20.080.20
std::enable_if<(((BondedKernelFlavor)2)!=((BondedKernelFlavor)0))||(!(1)), float>::type (anonymous namespace)::pdihs<(BondedKernelFlavor)2>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, g...+libgromacs_mpi.so.9.0.00.080.19
Loop 16908 - bonded.cpp:1913-2011 - libgromacs_mpi.so.9.0.0+0.060.15
Loop 16909 - bonded.cpp:1913-2008 - libgromacs_mpi.so.9.0.00.060.15
compute_1d_small_fwdlibmkl_def.so.20.070.18
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.070.18
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.070.17
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.070.17
Loop 2987 - domdec.cpp:297-302 - libgromacs_mpi.so.9.0.00.070.17
gmx_fft_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.070.17
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.060.16
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.060.15
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.030.08
Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.020.04
Loop 3234 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.010.03
Loop 3235 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.010.01
Loop 3240 - domdec_specatomcomm.cpp:222-252 - libgromacs_mpi.so.9.0.0+0.010.02
Loop 3241 - stl_iterator.h:1054-1054 - libgromacs_mpi.so.9.0.00.010.02
Loop 3236 - stl_iterator.h:1028-1182 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 3237 - stl_iterator.h:1054-1054 - libgromacs_mpi.so.9.0.00.010.01
Loop 3232 - stl_iterator.h:1054-1182 - libgromacs_mpi.so.9.0.00.000.00
Loop 3218 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.010.02
Loop 3224 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.010.01
Loop 3228 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.010.01
Loop 3225 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.010.01
MPID_Progress_completion_count_getlibmpi.so.12.0.00.060.15
explibm.so.60.060.15
DftiComputeBackwardlibmkl_intel_lp64.so.20.050.13
__atan2f_finitelibm.so.60.050.13
compute_1d_small_fwdlibmkl_def.so.20.050.13
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.050.13
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.050.12
compute_1d_small_bwdlibmkl_def.so.20.050.11
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.040.11
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.020.06
Loop 1800 - grid.cpp:330-408 - libgromacs_mpi.so.9.0.0+0.000.00
Loop 1801 - grid.cpp:386-388 - libgromacs_mpi.so.9.0.00.000.00
.omp_outlined.+libgromacs_mpi.so.9.0.00.040.10
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.030.07
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.030.07
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.030.07
mkl_dft_def_ippsDFTFwd_CToC_32fclibmkl_def.so.20.040.09
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.040.09
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.040.09
unknown_functionlibgromacs_mpi.so.9.0.00.040.09
DftiComputeForwardlibmkl_intel_lp64.so.20.040.09
.omp_outlined..3#0xc01c30+libgromacs_mpi.so.9.0.00.040.09
Loop 14248 - pme_grid.cpp:529-539 - libgromacs_mpi.so.9.0.0+0.030.08
Loop 14249 - pme_grid.cpp:535-539 - libgromacs_mpi.so.9.0.0+0.030.08
Loop 14251 - pme_grid.cpp:537-539 - libgromacs_mpi.so.9.0.00.030.08
mkl_dft_def_ippsDFTInv_CToC_32fclibmkl_def.so.20.030.06
gmx::dd_partition_system(_IO_FILE*, gmx::MDLogger const&, long, t_commrec const*, bool, t_state*, gmx_mtop_t const&, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::ImdSession*, pull_t*, t_state*, gmx::ForceBuffers*, gmx::MDAtoms*, gmx_localtop_t*,...+libgromacs_mpi.so.9.0.00.030.06
Loop 3484 - ga2la.h:158-158 - libgromacs_mpi.so.9.0.00.010.03
Loop 3548 - partition.cpp:647-649 - libgromacs_mpi.so.9.0.00.000.01
Loop 3498 - stl_algobase.h:383-385 - libgromacs_mpi.so.9.0.00.000.00
Loop 3499 - partition.cpp:2522-2524 - libgromacs_mpi.so.9.0.00.000.00
Loop 3425 - partition.cpp:1360-2189 - libgromacs_mpi.so.9.0.0+0.000.00
Loop 3426 - partition.cpp:1360-2180 - libgromacs_mpi.so.9.0.0+0.000.00
Loop 3450 - partition.cpp:2150-2164 - libgromacs_mpi.so.9.0.0+0.000.00
Loop 3452 - utility.h:82-89 - libgromacs_mpi.so.9.0.0+0.000.00
Loop 3451 - utility.h:82-82 - libgromacs_mpi.so.9.0.00.000.00
gmx_fft_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.020.06
.omp_outlined..73+libgromacs_mpi.so.9.0.00.020.06
Loop 15303 - sim_util.cpp:151-151 - libgromacs_mpi.so.9.0.00.020.06
wrap_periodic_pmegrid(gmx_pme_t const*, float*)+libgromacs_mpi.so.9.0.00.020.06
Loop 17322 - pme_grid.cpp:436-442 - libgromacs_mpi.so.9.0.0+0.010.03
Loop 17323 - pme_grid.cpp:438-442 - libgromacs_mpi.so.9.0.0+0.010.03
Loop 17325 - pme_grid.cpp:440-442 - libgromacs_mpi.so.9.0.00.010.03
Loop 17317 - pme_grid.cpp:449-455 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 17318 - pme_grid.cpp:451-455 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 17316 - pme_grid.cpp:453-455 - libgromacs_mpi.so.9.0.00.010.01
mkl_dft_def_ippsDFTInv_CCSToR_32flibmkl_def.so.20.020.05
.omp_outlined.#0x69eab0+libgromacs_mpi.so.9.0.00.020.05
Loop 1566 - domdec_constraints.cpp:206-457 - libgromacs_mpi.so.9.0.0+0.010.02
Loop 1567 - domdec_constraints.cpp:206-252 - libgromacs_mpi.so.9.0.0+0.010.02
Loop 1577 - domdec_constraints.cpp:226-236 - libgromacs_mpi.so.9.0.00.010.02
void make_exclusions_zone(gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, gmx::ArrayRef, std::vector > const&, gmx::ArrayRef, gmx::ListOfListslibgromacs_mpi.so.9.0.00.020.05
mkl_dft_def_ippsFFTFwd_RToPerm_32flibmkl_def.so.20.020.05
atan2flibm.so.60.020.05
do_force(_IO_FILE*, t_commrec const*, gmx_multisim_t const*, t_inputrec const&, gmx::MDModulesNotifiers const&, gmx::Awh*, gmx_enfrot*, gmx::ImdSession*, pull_t*, long, t_nrnb*, gmx_wallcycle*, gmx_localtop_t const*, float const (*) [3], gmx::ArrayRefWithP...libgromacs_mpi.so.9.0.00.020.04
int make_bondeds_zone(gmx_reverse_top_t const&, gmx::ArrayRef, gmx_ga2la_t const&, gmx_domdec_zones_t const&, std::vector > const&, bool, int const*, bool, float, t_pbc const*, gmx::ArrayRef<...+libgromacs_mpi.so.9.0.00.020.04
Loop 3317 - localtopology.cpp:104-701 - libgromacs_mpi.so.9.0.0+0.010.02
Loop 3318 - stl_algo.h:568-573 - libgromacs_mpi.so.9.0.00.010.02
atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*)libgromacs_mpi.so.9.0.00.020.04
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.020.04
Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0+0.010.03
Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.00.010.03
.plt.sec@startlibm.so.60.020.04
mkl_dft_def_ippsFFTInv_CCSToR_32flibmkl_def.so.20.010.03
Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.010.03
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)+libgromacs_mpi.so.9.0.00.010.03
Loop 3618 - reversetopology.cpp:141-146 - libgromacs_mpi.so.9.0.00.010.01
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.010.03
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.010.02
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.010.02
MPIDIG_progress_compl_listlibmpi.so.12.0.00.010.03
__kmpc_end_serialized_parallellibomp.so0.010.03
__vfprintf_internallibc.so.60.010.03
mkl_serv_verbose_modelibmkl_core.so.20.010.02
gmx_fft_many_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.010.02
void do_dih_fup<(BondedKernelFlavor)0>(int, int, int, int, float, float*, float*, float*, float*, float*, float (*) [4], float (*) [3], t_pbc const*, float const (*) [3], int, int, int)libgromacs_mpi.so.9.0.00.010.02
float (anonymous namespace)::idihs<(BondedKernelFlavor)0>(int, int const*, t_iparams const*, float const (*) [3], float (*) [4], float (*) [3], t_pbc const*, float, float*, gmx::ArrayRef, t_fcdata*, t_disresdata*, t_oriresdata*, int*)libgromacs_mpi.so.9.0.00.010.02
.omp_outlined.#0xb00250libgromacs_mpi.so.9.0.00.010.02
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.010.02
__GI___printf_fp_llibc.so.60.010.02
acosflibm.so.60.010.02
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.010.02
gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)+libgromacs_mpi.so.9.0.00.010.02
Loop 17277 - pme_grid.cpp:191-256 - libgromacs_mpi.so.9.0.0+0.010.02
Loop 17280 - pme_grid.cpp:254-256 - libgromacs_mpi.so.9.0.00.010.02
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.9.0.00.010.02
Loop 17204 - pme.cpp:1202-1414 - libgromacs_mpi.so.9.0.00.010.01
MPIR_Sendrecv_replace_impllibmpi.so.12.0.00.010.02
walk_out(int, int, int, int, int, gmx::ArrayRef, gmx::ArrayRef, gmx::ListOfLists const&, gmx_ga2la_t const&, bool, gmx_domdec_constraints_t*, gmx_domdec_specat_comm_t*, InteractionList*, std::vector >*)+libgromacs_mpi.so.9.0.00.010.01
Loop 3142 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.000.00
__GI___libc_malloclibc.so.60.010.01
.omp_outlined.#0xbe5d40+libgromacs_mpi.so.9.0.00.010.01
Loop 1417 - listed_forces.cpp:388-451 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 1418 - utilities.h:56-57 - libgromacs_mpi.so.9.0.00.010.01
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.010.01
__kmp_fork_calllibomp.so0.010.01
__kmp_join_calllibomp.so0.010.01
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.000.01
MPIR_Request_completion_processinglibmpi.so.12.0.00.000.01
I_MPI_memcpy_sselibmpi.so.12.0.00.000.01
__kmp_serialized_parallellibomp.so0.000.01
_dl_lookup_symbol_xld-linux-x86-64.so.20.000.01
MPI_Waitalllibmpi.so.12.0.00.000.00
MPIR_Waitalllibmpi.so.12.0.00.000.00
MPIR_Sendrecv_impllibmpi.so.12.0.00.000.00
make_dd_indices(gmx_domdec_t*, int)libgromacs_mpi.so.9.0.00.000.00
MPIDIG_send_origin_cblibmpi.so.12.0.00.000.00
MPIDI_GPU_request_freelibmpi.so.12.0.00.000.00
gmx::InMemoryDeserializer::doInt(int*)libgromacs_mpi.so.9.0.00.000.00
__tls_get_addrld-linux-x86-64.so.20.000.00
do_lookup_xld-linux-x86-64.so.20.000.00
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