options

Profiling node ins01.benchmarkcenter.megware.com - process 19590 - thread 19590

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.9.0.044.4336.74
Loop 834 - simd_kernel.h:273-545 - libgromacs_mpi.so.9.0.0+43.4935.96
Loop 839 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.029.5824.46
Loop 837 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.011.799.75
Loop 840 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.060.87
Loop 838 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.01.060.87
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.9.0.08.006.61
Loop 841 - simd_kernel.h:273-555 - libgromacs_mpi.so.9.0.0+7.846.49
Loop 846 - simd_kernel.h:476-476 - libgromacs_mpi.so.9.0.05.504.55
Loop 844 - simd_kernel.h:497-497 - libgromacs_mpi.so.9.0.01.981.64
Loop 847 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.240.20
Loop 845 - impl_x86_avx_512_simd_float.h:70-461 - libgromacs_mpi.so.9.0.00.120.10
ADIOI_GEN_SetLockDirect64libmpi.so.12.0.07.215.96
MPIDI_SHMGR_Gatherlibmpi.so.12.0.06.645.49
gather_f_bsplines(gmx_pme_t const*, float const*, bool, PmeAtomComm const*, splinedata_t const*, float)libgromacs_mpi.so.9.0.02.612.16
.omp_outlined..2libgromacs_mpi.so.9.0.02.231.85
fft5d_execute(fft5d_plan_t*, int, gmx_wallcycle*)+libgromacs_mpi.so.9.0.01.891.57
Loop 17631 - wallcycle.h:391-498 - libgromacs_mpi.so.9.0.0+1.721.43
Loop 17638 - fft5d.cpp:823-855 - libgromacs_mpi.so.9.0.0+0.680.56
Loop 17639 - fft5d.cpp:845-855 - libgromacs_mpi.so.9.0.0+0.680.56
Loop 17640 - fft5d.cpp:849-855 - libgromacs_mpi.so.9.0.0+0.680.56
Loop 17641 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.00.650.54
Loop 17642 - fft5d.cpp:853-855 - libgromacs_mpi.so.9.0.00.030.03
Loop 17644 - fft5d.cpp:758-789 - libgromacs_mpi.so.9.0.0+0.520.43
Loop 17645 - fft5d.cpp:779-789 - libgromacs_mpi.so.9.0.0+0.520.43
Loop 17646 - fft5d.cpp:783-789 - libgromacs_mpi.so.9.0.0+0.500.42
Loop 17648 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.270.22
Loop 17647 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.240.20
Loop 17649 - fft5d.cpp:787-789 - libgromacs_mpi.so.9.0.00.020.02
Loop 17632 - fft5d.cpp:887-918 - libgromacs_mpi.so.9.0.0+0.520.43
Loop 17633 - fft5d.cpp:908-918 - libgromacs_mpi.so.9.0.0+0.520.43
Loop 17634 - fft5d.cpp:912-918 - libgromacs_mpi.so.9.0.0+0.520.43
Loop 17636 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.290.24
Loop 17635 - fft5d.cpp:916-918 - libgromacs_mpi.so.9.0.00.230.19
.omp_outlined..9#0x65dd70+libgromacs_mpi.so.9.0.01.771.46
Loop 1743 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.920.76
Loop 1742 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.920.76
Loop 1741 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.920.76
Loop 1740 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.920.76
Loop 1739 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.920.76
Loop 1738 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.920.76
Loop 1737 - pairlist.cpp:162-4126 - libgromacs_mpi.so.9.0.0+0.920.76
Loop 1750 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.840.70
Loop 1751 - pairlist.cpp:162-4104 - libgromacs_mpi.so.9.0.0+0.840.70
Loop 1757 - pairlist_simd_2xmm.h:130-174 - libgromacs_mpi.so.9.0.00.330.27
Loop 1764 - pairlist.cpp:3503-3505 - libgromacs_mpi.so.9.0.00.310.26
Loop 1756 - pairlist_simd_2xmm.h:185-229 - libgromacs_mpi.so.9.0.00.210.17
Loop 1778 - pairlist.cpp:2082-2086 - libgromacs_mpi.so.9.0.00.020.02
Loop 1744 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.020.02
Loop 1747 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 1748 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.010.01
Loop 1745 - pairlist.cpp:1330-1430 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 1746 - pairlist.cpp:1341-1347 - libgromacs_mpi.so.9.0.00.010.01
Loop 1736 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.020.02
Loop 1735 - pairlist.cpp:233-4126 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 1769 - pairlist.cpp:282-286 - libgromacs_mpi.so.9.0.00.010.01
Loop 1766 - pairlist.cpp:291-293 - libgromacs_mpi.so.9.0.00.010.01
Loop 1779 - stl_algobase.h:911-912 - libgromacs_mpi.so.9.0.00.010.01
Loop 1773 - pairlist.cpp:2099-2101 - libgromacs_mpi.so.9.0.00.010.01
Loop 1776 - pairlist.cpp:2092-2096 - libgromacs_mpi.so.9.0.00.010.01
f64xsubf128libm.so.61.741.44
energyDriftAtomPair(bool, bool, float, float, float, float, pot_derivatives_t const*)libgromacs_mpi.so.9.0.01.411.17
MPIR_Progress_hook_exec_on_vcilibmpi.so.12.0.01.401.16
erfcflibm.so.61.261.04
gmx::lincs_matrix_expand(gmx::Lincs const&, (anonymous namespace)::Task const&, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.880.73
Loop 14947 - lincs.cpp:278-295 - libgromacs_mpi.so.9.0.0+0.550.45
Loop 14948 - lincs.cpp:284-295 - libgromacs_mpi.so.9.0.0+0.550.45
Loop 14950 - lincs.cpp:290-292 - libgromacs_mpi.so.9.0.00.550.45
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.9.0.00.880.72
Loop 17095 - vec.h:141-345 - libgromacs_mpi.so.9.0.00.330.27
Loop 17097 - pairs.cpp:873-911 - libgromacs_mpi.so.9.0.0+0.130.11
Loop 17098 - pairs.cpp:879-904 - libgromacs_mpi.so.9.0.00.130.11
void nbnxmSimdPruneKernel<(KernelLayout)1>(NbnxnPairlistCpu*, nbnxn_atomdata_t const&, gmx::ArrayRef const>, float)+libgromacs_mpi.so.9.0.00.850.70
Loop 2671 - simd_prune_kernel.cpp:106-213 - libgromacs_mpi.so.9.0.0+0.810.67
Loop 2672 - simd_prune_kernel.cpp:144-204 - libgromacs_mpi.so.9.0.00.810.67
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.9.0.00.730.60
Loop 15263 - settle.cpp:425-425 - libgromacs_mpi.so.9.0.00.650.53
Loop 15264 - settle.cpp:425-657 - libgromacs_mpi.so.9.0.00.080.07
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.9.0.00.730.60
Loop 16801 - bonded.cpp:2066-2126 - libgromacs_mpi.so.9.0.0+0.100.09
Loop 16802 - bonded.cpp:2072-2087 - libgromacs_mpi.so.9.0.00.100.09
.omp_outlined..37+libgromacs_mpi.so.9.0.00.710.59
Loop 14926 - lincs.cpp:845-857 - libgromacs_mpi.so.9.0.00.350.29
Loop 14920 - lincs.cpp:845-1223 - libgromacs_mpi.so.9.0.0+0.160.14
Loop 14921 - lincs.cpp:966-992 - libgromacs_mpi.so.9.0.00.150.12
Loop 14922 - lincs.cpp:1205-1207 - libgromacs_mpi.so.9.0.00.020.02
Loop 14924 - lincs.cpp:1133-1137 - libgromacs_mpi.so.9.0.0+0.100.09
Loop 14925 - lincs.cpp:1135-1137 - libgromacs_mpi.so.9.0.00.100.09
Loop 14923 - lincs.cpp:1146-1148 - libgromacs_mpi.so.9.0.00.020.02
Loop 14914 - lincs.cpp:1265-1273 - 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.9.0.00.670.55
Loop 16790 - bonded.cpp:1151-1185 - libgromacs_mpi.so.9.0.0+0.050.05
Loop 16791 - bonded.cpp:1157-1178 - libgromacs_mpi.so.9.0.00.050.05
I_MPI_memcpy_multipage_sselibmpi.so.12.0.00.650.54
mkl_dft_def_owns_cRadix4FwdNorm_32fclibmkl_def.so.20.640.53
__memset_avx512_unaligned_ermslibc.so.60.620.51
solve_pme_yzx(gmx_pme_t const*, t_complex*, float, bool, int, int)+libgromacs_mpi.so.9.0.00.620.51
Loop 17436 - pme_solve.cpp:233-560 - libgromacs_mpi.so.9.0.0+0.560.47
Loop 17440 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.130.11
Loop 17441 - pme_solve.cpp:533-542 - libgromacs_mpi.so.9.0.00.120.10
Loop 17443 - pme_solve.cpp:521-530 - libgromacs_mpi.so.9.0.00.110.09
Loop 17446 - pme_solve.cpp:498-510 - libgromacs_mpi.so.9.0.00.090.08
Loop 17444 - pme_solve.cpp:523-530 - libgromacs_mpi.so.9.0.00.040.03
Loop 17449 - pme_solve.cpp:233-233 - libgromacs_mpi.so.9.0.00.020.02
Loop 17437 - pme_solve.cpp:556-560 - libgromacs_mpi.so.9.0.00.020.02
Loop 17447 - pme_solve.cpp:487-495 - libgromacs_mpi.so.9.0.00.010.01
Loop 17442 - pme_solve.cpp:535-542 - libgromacs_mpi.so.9.0.00.010.01
Loop 17450 - pme_solve.cpp:474-474 - libgromacs_mpi.so.9.0.00.010.01
Loop 17454 - pme_solve.cpp:458-469 - libgromacs_mpi.so.9.0.00.010.01
MPID_Progress_waitlibmpi.so.12.0.00.610.50
mkl_dft_def_ownscDftFwd_Prime8_32fclibmkl_def.so.20.600.50
mkl_dft_def_ownscDftInv_Prime8_32fclibmkl_def.so.20.550.45
impi_shm_heap_progresslibmpi.so.12.0.00.460.38
copy_rvec_to_nbat_real(int const*, int, int, float const (*) [3], int, float*, int)+libgromacs_mpi.so.9.0.00.390.32
Loop 1323 - atomdata.cpp:226-233 - libgromacs_mpi.so.9.0.00.270.22
mkl_dft_def_ownscDftInv_Fact3_32fclibmkl_def.so.20.390.32
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.9.0.00.350.29
Loop 14220 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.0+0.350.29
Loop 14221 - calc_verletbuf.cpp:606-849 - libgromacs_mpi.so.9.0.00.350.29
mkl_dft_def_owns_cRadix4InvNorm_32fclibmkl_def.so.20.320.27
mkl_dft_def_owns_cRealRecombine_32flibmkl_def.so.20.320.27
.omp_outlined.#0xc138b0+libgromacs_mpi.so.9.0.00.300.25
Loop 1387 - pme_spread.cpp:75-923 - libgromacs_mpi.so.9.0.0+0.300.25
Loop 1394 - pme_spread.cpp:104-133 - libgromacs_mpi.so.9.0.00.300.25
copy_pmegrid_to_fftgrid(gmx_pme_t const*, float const*, float*, int)+libgromacs_mpi.so.9.0.00.290.24
Loop 17299 - pme_grid.cpp:299-309 - libgromacs_mpi.so.9.0.0+0.290.24
Loop 17300 - pme_grid.cpp:301-309 - libgromacs_mpi.so.9.0.0+0.290.24
Loop 17303 - pme_grid.cpp:303-309 - libgromacs_mpi.so.9.0.00.290.24
mkl_dft_def_ownscDftFwd_Fact3_32fclibmkl_def.so.20.280.24
_ZN12_GLOBAL__N_124do_dih_fup_noshiftf_simdEPKiS1_S1_S1_N3gmx9SimdFloatES3_S3_S3_S3_S3_S3_S3_PA4_f@@608libgromacs_mpi.so.9.0.00.270.23
dd_pmeredist_f(gmx_pme_t*, PmeAtomComm*, gmx::ArrayRef >, bool)+libgromacs_mpi.so.9.0.00.230.19
Loop 17420 - pme_redistribute.cpp:436-449 - libgromacs_mpi.so.9.0.00.230.19
dd_move_f(gmx_domdec_t*, gmx::ForceWithShiftForces*, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.220.18
Loop 2991 - domdec.cpp:367-453 - libgromacs_mpi.so.9.0.0+0.220.18
Loop 2992 - domdec.cpp:381-453 - libgromacs_mpi.so.9.0.0+0.220.18
Loop 2993 - domdec.cpp:415-419 - libgromacs_mpi.so.9.0.00.210.18
Loop 2994 - domdec.cpp:426-435 - libgromacs_mpi.so.9.0.00.010.01
MPIDI_SHMI_progresslibmpi.so.12.0.00.210.18
gmx::lincs_update_atoms(gmx::Lincs*, int, float, gmx::ArrayRef, gmx::ArrayRef const>, gmx::ArrayRef, float (*) [3])+libgromacs_mpi.so.9.0.00.210.17
Loop 14952 - lincs.cpp:376-391 - libgromacs_mpi.so.9.0.00.210.17
do_redist_pos_coeffs(gmx_pme_t*, t_commrec const*, bool, gmx::ArrayRef const>, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.210.17
Loop 17422 - pme_redistribute.cpp:126-501 - libgromacs_mpi.so.9.0.0+0.210.17
Loop 17425 - pme_redistribute.cpp:345-367 - libgromacs_mpi.so.9.0.00.200.17
Loop 17423 - pme_redistribute.cpp:265-398 - libgromacs_mpi.so.9.0.00.010.01
.omp_outlined..28+libgromacs_mpi.so.9.0.00.190.16
Loop 1600 - atomdata.cpp:1113-1257 - libgromacs_mpi.so.9.0.0+0.190.16
Loop 1603 - atomdata.cpp:1137-1143 - libgromacs_mpi.so.9.0.00.190.16
.omp_outlined..70+libgromacs_mpi.so.9.0.00.190.16
Loop 15415 - update.cpp:498-501 - libgromacs_mpi.so.9.0.00.180.15
Loop 15412 - update.cpp:383-405 - libgromacs_mpi.so.9.0.00.010.01
atanflibm.so.60.160.14
mkl_dft_def_ownscDftFwd_Fact4_32fclibmkl_def.so.20.160.13
mkl_dft_def_owns_cCcsRecombine_32flibmkl_def.so.20.160.13
.omp_outlined.#0xc0af60+libgromacs_mpi.so.9.0.00.150.13
Loop 1401 - pme_redistribute.cpp:81-138 - libgromacs_mpi.so.9.0.0+0.150.13
Loop 1402 - pme_redistribute.cpp:96-103 - libgromacs_mpi.so.9.0.00.150.13
dd_move_x_specat(gmx_domdec_t const*, gmx_domdec_specat_comm_t*, float const (*) [3], gmx::BasicVector*, gmx::BasicVector*, bool)+libgromacs_mpi.so.9.0.00.150.12
Loop 3206 - domdec_specatomcomm.cpp:189-358 - libgromacs_mpi.so.9.0.0+0.150.12
Loop 3231 - domdec_specatomcomm.cpp:202-252 - libgromacs_mpi.so.9.0.0+0.100.09
Loop 3233 - domdec_specatomcomm.cpp:222-232 - libgromacs_mpi.so.9.0.0+0.080.07
Loop 3235 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.040.04
Loop 3234 - domdec_specatomcomm.cpp:229-232 - libgromacs_mpi.so.9.0.00.040.03
Loop 3240 - domdec_specatomcomm.cpp:222-252 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 3241 - stl_iterator.h:1054-1054 - libgromacs_mpi.so.9.0.00.010.01
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.9.0.00.010.01
Loop 3224 - domdec_specatomcomm.cpp:285-287 - libgromacs_mpi.so.9.0.00.020.02
Loop 3218 - 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
bond_angle(float const*, float const*, float const*, t_pbc const*, float*, float*, float*, int*, int*)libgromacs_mpi.so.9.0.00.150.12
copy_fftgrid_to_pmegrid(gmx_pme_t*, float const*, float*, int, int, int)+libgromacs_mpi.so.9.0.00.150.12
Loop 17305 - pme_grid.cpp:395-404 - libgromacs_mpi.so.9.0.0+0.150.12
Loop 17308 - pme_grid.cpp:402-404 - libgromacs_mpi.so.9.0.00.150.12
mkl_dft_def_ownscDftInv_Fact4_32fclibmkl_def.so.20.140.12
explibm.so.60.140.12
.omp_outlined.+libgromacs_mpi.so.9.0.00.130.11
Loop 1597 - atomdata.cpp:961-982 - libgromacs_mpi.so.9.0.0+0.120.10
Loop 1598 - atomdata.cpp:965-982 - libgromacs_mpi.so.9.0.0+0.120.10
Loop 1599 - atomdata.cpp:973-982 - libgromacs_mpi.so.9.0.00.120.10
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.9.0.00.130.11
MPID_Progress_completion_count_getlibmpi.so.12.0.00.130.11
dd_move_x(gmx_domdec_t*, float const (*) [3], gmx::ArrayRef >, gmx_wallcycle*)+libgromacs_mpi.so.9.0.00.110.10
Loop 2980 - domdec.cpp:273-351 - libgromacs_mpi.so.9.0.0+0.110.10
Loop 2981 - domdec.cpp:275-345 - libgromacs_mpi.so.9.0.0+0.110.10
Loop 2989 - domdec.cpp:289-291 - libgromacs_mpi.so.9.0.00.070.05
Loop 2987 - domdec.cpp:297-302 - libgromacs_mpi.so.9.0.00.050.04
dih_angle(float const*, float const*, float const*, float const*, t_pbc const*, float*, float*, float*, float*, float*, int*, int*, int*)libgromacs_mpi.so.9.0.00.110.10
gmx::ThreadForceBuffer::clearForcesAndEnergies()+libgromacs_mpi.so.9.0.00.100.09
Loop 4234 - threaded_force_buffer.cpp:78-78 - libgromacs_mpi.so.9.0.00.100.08
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.9.0.00.100.08
Loop 3351 - localtopology.cpp:323-577 - libgromacs_mpi.so.9.0.0+0.020.02
Loop 3355 - localtopology.cpp:506-531 - libgromacs_mpi.so.9.0.00.020.02
__acosf_finitelibm.so.60.100.08
.omp_outlined..17+libgromacs_mpi.so.9.0.00.080.07
Loop 4163 - threaded_force_buffer.cpp:171-211 - libgromacs_mpi.so.9.0.0+0.070.06
Loop 4169 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.040.04
Loop 4167 - threaded_force_buffer.cpp:200-200 - libgromacs_mpi.so.9.0.00.020.02
Loop 4170 - vec.h:141-147 - libgromacs_mpi.so.9.0.00.010.01
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.9.0.00.080.07
Loop 3484 - ga2la.h:158-158 - libgromacs_mpi.so.9.0.00.030.03
Loop 3548 - partition.cpp:647-649 - libgromacs_mpi.so.9.0.00.020.02
Loop 3504 - partition.cpp:2557-2561 - libgromacs_mpi.so.9.0.00.010.01
Loop 3502 - partition.cpp:2522-2524 - libgromacs_mpi.so.9.0.00.010.01
Loop 3423 - partition.cpp:2217-2221 - libgromacs_mpi.so.9.0.00.010.01
Loop 3499 - partition.cpp:2522-2524 - libgromacs_mpi.so.9.0.00.010.01
.omp_outlined..65+libgromacs_mpi.so.9.0.00.080.07
Loop 15389 - update.cpp:1703-1706 - libgromacs_mpi.so.9.0.00.080.07
gmx_sum_qgrid_dd(gmx_pme_t*, float*, int)+libgromacs_mpi.so.9.0.00.070.06
Loop 17277 - pme_grid.cpp:191-256 - libgromacs_mpi.so.9.0.0+0.070.05
Loop 17280 - pme_grid.cpp:254-256 - libgromacs_mpi.so.9.0.00.070.05
mkl_dft_def_ownscDftFwd_PrimeFact_32fclibmkl_def.so.20.070.05
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.9.0.00.070.05
Loop 16899 - functions.h:164-321 - libgromacs_mpi.so.9.0.00.070.05
.omp_outlined..4+libgromacs_mpi.so.9.0.00.070.05
Loop 14999 - md_support.cpp:148-219 - libgromacs_mpi.so.9.0.0+0.070.05
Loop 15002 - md_support.cpp:181-209 - libgromacs_mpi.so.9.0.00.070.05
mkl_dft_def_ownscDftInv_PrimeFact_32fclibmkl_def.so.20.060.05
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.9.0.00.050.05
Loop 16908 - bonded.cpp:1913-2011 - libgromacs_mpi.so.9.0.0+0.050.04
Loop 16909 - bonded.cpp:1913-2008 - libgromacs_mpi.so.9.0.00.050.04
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.9.0.00.050.05
MPIDIG_progress_compl_listlibmpi.so.12.0.00.050.05
.omp_outlined.#0x6c2070libgromacs_mpi.so.9.0.00.050.05
unknown_functionlibgromacs_mpi.so.9.0.00.050.05
mkl_dft_def_ippsDFTFwd_RToCCS_32flibmkl_def.so.20.050.04
pbc_dx_aiuc(t_pbc const*, float const*, float const*, float*)libgromacs_mpi.so.9.0.00.050.04
mkl_dft_def_ippsDFTFwd_CToC_32fclibmkl_def.so.20.050.04
.omp_outlined..3#0xc01c30+libgromacs_mpi.so.9.0.00.050.04
Loop 14248 - pme_grid.cpp:529-539 - libgromacs_mpi.so.9.0.0+0.030.03
Loop 14249 - pme_grid.cpp:535-539 - libgromacs_mpi.so.9.0.0+0.030.03
Loop 14251 - pme_grid.cpp:537-539 - libgromacs_mpi.so.9.0.00.030.03
setup_specat_communication(gmx_domdec_t*, std::vector >*, gmx_domdec_specat_comm_t*, gmx::HashedMap*, int, int, char const*, char const*)+libgromacs_mpi.so.9.0.00.040.04
Loop 3247 - domdec_specatomcomm.cpp:438-566 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 3251 - vector.tcc:464-680 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 3254 - hashedmap.h:274-282 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 3255 - hashedmap.h:277-282 - libgromacs_mpi.so.9.0.00.010.01
mkl_serv_verbose_modelibmkl_core.so.20.040.04
compute_1d_small_fwdlibmkl_def.so.20.040.04
I_MPI_memcpy_sselibmpi.so.12.0.00.040.04
compute_1d_small_bwdlibmkl_def.so.20.040.03
DftiComputeBackwardlibmkl_intel_lp64.so.20.040.03
MPIR_Sendrecv_impllibmpi.so.12.0.00.040.03
mkl_dft_def_ippsDFTInv_CToC_32fclibmkl_def.so.20.030.03
gmx::LegacySimulator::do_md()libgromacs_mpi.so.9.0.00.030.03
gmx_fft_many_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.030.03
.omp_outlined..73+libgromacs_mpi.so.9.0.00.030.03
Loop 15303 - sim_util.cpp:151-151 - libgromacs_mpi.so.9.0.00.030.03
MPID_Progress_idle_timer_ticklibmpi.so.12.0.00.030.03
Nbnxm::Grid::fillCell(Nbnxm::GridSetData*, nbnxn_atomdata_t*, int, int, gmx::ArrayRef, gmx::ArrayRef const>, Nbnxm::BoundingBox*)+libgromacs_mpi.so.9.0.00.030.03
Loop 1790 - grid.cpp:923-925 - libgromacs_mpi.so.9.0.00.020.02
Loop 1792 - grid.cpp:818-870 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 1793 - grid.cpp:825-836 - libgromacs_mpi.so.9.0.00.010.01
MPIDIG_send_target_msg_cblibmpi.so.12.0.00.030.03
__atan2f_finitelibm.so.60.030.03
mkl_dft_def_ippsFFTInv_CCSToR_32flibmkl_def.so.20.020.02
gmx_fft_1d(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.020.02
wrap_periodic_pmegrid(gmx_pme_t const*, float*)+libgromacs_mpi.so.9.0.00.020.02
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
Loop 17322 - pme_grid.cpp:436-442 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 17323 - pme_grid.cpp:438-442 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 17325 - pme_grid.cpp:440-442 - libgromacs_mpi.so.9.0.00.010.01
calc_x_times_f(int, float const (*) [3], float const (*) [3], bool, float const (*) [3], float (*) [3])+libgromacs_mpi.so.9.0.00.020.02
Loop 14261 - calcvir.cpp:61-67 - libgromacs_mpi.so.9.0.00.020.02
compute_1d_small_bwdlibmkl_def.so.20.020.02
mpi_combiner_2_hcoll_combinerlibmpi.so.12.0.00.020.02
Nbnxm::Grid::sortColumnsCpuGeometry(Nbnxm::GridSetData*, int, gmx::ArrayRef, gmx::ArrayRef const>, nbnxn_atomdata_t*, gmx::Range, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.020.02
Loop 1794 - grid.cpp:1048-1095 - libgromacs_mpi.so.9.0.0+0.020.02
Loop 1795 - grid.cpp:1070-1089 - libgromacs_mpi.so.9.0.00.020.02
MPIDIG_send_origin_cblibmpi.so.12.0.00.020.02
.omp_outlined.#0x69eab0+libgromacs_mpi.so.9.0.00.020.02
Loop 1566 - domdec_constraints.cpp:206-457 - libgromacs_mpi.so.9.0.0+0.020.02
Loop 1567 - domdec_constraints.cpp:206-252 - libgromacs_mpi.so.9.0.0+0.020.02
Loop 1577 - domdec_constraints.cpp:226-236 - libgromacs_mpi.so.9.0.00.020.02
mkl_dft_def_ippsDFTInv_CCSToR_32flibmkl_def.so.20.020.02
.omp_outlined..49libgromacs_mpi.so.9.0.00.020.02
compute_1d_small_fwdlibmkl_def.so.20.020.02
__memcpy_avx512_unaligned_ermslibc.so.60.020.02
MPIR_Request_completion_processinglibmpi.so.12.0.00.020.02
atoms_to_constraints(gmx_domdec_t*, gmx_mtop_t const&, gmx::ArrayRef, gmx::ArrayRef const>, int, InteractionList*, std::vector >*)libgromacs_mpi.so.9.0.00.020.02
MPIC_Isendlibmpi.so.12.0.00.020.02
Nbnxm::sort_atoms(int, bool, int, bool, int*, int, gmx::ArrayRef const>, float, float, int, gmx::ArrayRef)+libgromacs_mpi.so.9.0.00.020.02
Loop 1797 - grid.cpp:416-421 - libgromacs_mpi.so.9.0.00.020.02
.omp_outlined.#0xb09d40libgromacs_mpi.so.9.0.00.020.02
.omp_outlined.#0x6c63e0libgromacs_mpi.so.9.0.00.020.02
MPIDI_GPU_request_completelibmpi.so.12.0.00.020.02
DftiComputeForwardlibmkl_intel_lp64.so.20.010.01
mkl_dft_def_ippsFFTFwd_RToPerm_32flibmkl_def.so.20.010.01
gmx_fft_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.010.01
gmx_fft_many_1d_real(gmx_fft*, gmx_fft_direction, void*, void*)libgromacs_mpi.so.9.0.00.010.01
ListedForces::calculate(gmx_wallcycle*, float const (*) [3], t_commrec const*, gmx_multisim_t const*, gmx::ArrayRefWithPadding const>, gmx::ArrayRef const>, t_fcdata*, history_t const*, gmx::ForceOutputs*, t_...libgromacs_mpi.so.9.0.00.010.01
compute_globals(gmx_global_stat*, t_commrec*, t_inputrec const*, t_forcerec*, gmx_ekindata_t*, gmx::ArrayRef const>, gmx::ArrayRef const>, float const (*) [3], t_mdatoms const*, t_nrnb*, t_vcm*, gmx_wallcycle...libgromacs_mpi.so.9.0.00.010.01
MPIR_Sendrecv_replace_impllibmpi.so.12.0.00.010.01
dd_redistribute_cg(_IO_FILE*, long, gmx_domdec_t*, int*, t_state*, t_forcerec*, t_nrnb*, int*)libgromacs_mpi.so.9.0.00.010.01
make_dd_indices(gmx_domdec_t*, int)libgromacs_mpi.so.9.0.00.010.01
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.9.0.00.010.01
ddReopenBalanceRegionCpu(gmx_domdec_t const*)libgromacs_mpi.so.9.0.00.010.01
nonbonded_verlet_t::dispatchNonbondedKernel(gmx::InteractionLocality, interaction_const_t const&, gmx::StepWorkload const&, int, gmx::ArrayRef const>, gmx::ArrayRef, gmx::ArrayRef, t_nrnb*) constlibgromacs_mpi.so.9.0.00.010.01
Nbnxm::Grid::setCellIndices(int, int, Nbnxm::GridSetData*, gmx::ArrayRef, gmx::Range, gmx::ArrayRef, gmx::ArrayRef const>, int, nbnxn_atomdata_t*)libgromacs_mpi.so.9.0.00.010.01
__kmp_join_calllibomp.so0.010.01
MPIDI_GPU_request_freelibmpi.so.12.0.00.010.01
__kmpc_end_serialized_parallellibomp.so0.010.01
MPI_Alltoalllibmpi.so.12.0.00.010.01
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.9.0.00.010.01
getVerletBufferAtomtypes(gmx_mtop_t const&, bool, bool)+libgromacs_mpi.so.9.0.00.010.01
Loop 14192 - new_allocator.h:111-162 - libgromacs_mpi.so.9.0.0+0.010.01
Loop 14210 - stl_uninitialized.h:236-236 - libgromacs_mpi.so.9.0.00.010.01
MPI_Waitalllibmpi.so.12.0.00.010.01
MPIR_Waitalllibmpi.so.12.0.00.010.01
globalAtomIndexToMoltypeIndices(gmx::ArrayRef, int)libgromacs_mpi.so.9.0.00.010.01
__GI___libc_malloclibc.so.60.010.01
_int_freelibc.so.60.010.01
MPIDIG_dequeue_unexplibmpi.so.12.0.00.010.01
.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
__kmp_serialized_parallellibomp.so0.010.01
__kmp_fork_calllibomp.so0.010.01
MPI_Sendrecvlibmpi.so.12.0.00.010.01
MPI_Isendlibmpi.so.12.0.00.010.01
MPI_Irecvlibmpi.so.12.0.00.010.01
MPI_T_category_get_pvarslibmpi.so.12.0.00.010.01
__I_MPI___intel_avx_rep_memcpylibmpifort.so.12.0.00.010.01
__tls_get_addrld-linux-x86-64.so.20.010.01
atan2flibm.so.60.010.01
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